PDB Log K d delta_G K d Source
1a42-9.89-56.42 1.29E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1aaq-8.41-47.98 3.89E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1abe-7.03-40.119.33E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1abf-5.43-30.98 3.72E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1adb-8.41-47.98 3.89E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1add-6.74-38.45 1.82E-07Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1adf-4.58-26.13 2.63E-05Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1af2-3.10-17.697.94E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1am6-4.33-24.70 4.68E-05Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1anf-5.46-31.13 3.50E-06Quiocho et al., Structure, 5, 997 (1997)(original) 1aoe-9.66-55.10 2.20E-10Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1apb-5.83-33.26 1.48E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1apt-9.41-53.69 3.89E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1apu-7.71-43.99 1.95E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1apv-9.00-51.35 1.00E-09James et al. Biochemistry, 31,3872 (1992)(original) 1apw-8.00-45.64 1.00E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1b5g-8.00-45.64 1.00E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1ba8-9.00-51.35 1.00E-09Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1bap-6.87-39.19 1.35E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bb0-8.36-47.70 4.37E-09Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1bbz-5.82-33.20 1.51E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1bcd-3.90-22.25 1.26E-04Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bcu-5.00-28.53 1.00E-05Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1bhf-4.38-24.99 4.17E-05Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1bll-6.70-38.22 2.00E-07Kim & Lipscomb, Biochemistry, 32, 8465 (1993)(original) 1bn1-9.34-53.29 4.57E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bn3-9.89-56.42 1.29E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bn4-9.31-53.12 4.90E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bnm-10.00-57.05 1.00E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bnn-10.00-57.05 1.00E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bnq-9.49-54.14 3.24E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bnt-9.80-55.91 1.58E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bnu-9.70-55.34 2.00E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection)
1bnv-8.77-50.03 1.70E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bnw-9.08-51.808.32E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1bra-1.82-10.38 1.51E-02Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1bxo-10.00-57.05 1.00E-10Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1bzm-6.03-34.409.33E-07Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1c5c-6.96-39.70 1.10E-07Hotta et al., J Mol Biol, 302, 1213 (2000)(original) 1c5x-6.68-38.10 2.10E-07Katz et al., Chem Biol, 7, 299 (2000)(original) 1cbx-6.35-36.23 4.47E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1cho-10.56-60.25 2.75E-11Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 1cil-9.43-53.80 3.72E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1cim-8.82-50.32 1.51E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1cin-8.73-49.81 1.86E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1ckp-8.22-46.91 6.00E-09Gray et al., Science, 281, 533 (1998)(original) 1cla-5.28-30.12 5.25E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1cps-6.66-38.00 2.19E-07Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1cqp-4.85-27.67 1.41E-05Kallen et al., J Mol Biol, 292, 1 (1999)(original) 1csc-7.10-40.517.94E-08Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1ctt-4.52-25.79 3.02E-05Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1cx2-8.03-45.829.30E-09Kurumbail et al., Nature 384, 644 (1996)(original) 1d3d-9.09-51.888.06E-10Chirgadze et al., Protein Sci, 9, 29 (2000)(original) 1d3p-7.39-42.14 4.12E-08Chirgadze et al., Protein Sci, 9, 29 (2000)(original) 1d3q-6.54-37.28 2.92E-07Chirgadze et al., Protein Sci, 9, 29 (2000)(original) 1d3t-5.63-32.14 2.33E-06Chirgadze et al., Protein Sci, 9, 29 (2000)(original) 1d4p-6.30-35.95 5.00E-07Chirgadze et al., Protein Sci, 6, 1412 (1997)(original) 1dbb-9.00-51.35 1.00E-09Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1dbj-7.68-43.82 2.09E-08Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1dbk-8.10-46.217.94E-09Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1dbm-9.45-53.91 3.55E-10Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1dd7-8.66-49.39 2.20E-09McMillan et al., Proc Nat Acad Sci USA, 97, 1506 (2000)(original) 1dg5-4.06-23.148.80E-05Li et al., J Mol Biol, 295, 307 (2000)(original) 1dhf-7.40-42.22 3.98E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1dih-5.75-32.80 1.78E-06Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1dmp-9.56-54.54 2.75E-10Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1dog-4.02-22.939.55E-05Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1dr1-5.57-31.78 2.69E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection)
1drf-7.44-42.45 3.63E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1dwb-2.92-16.66 1.20E-03Morris et al., J Comp Chem, 19, 1639 (1998)(collection) 1dwc-7.41-42.27 3.90E-08Banner & Hadvary, J Biol Chem, 266, 20085 (1991)(original) 1dwd-8.17-46.60 6.80E-09Brandstetter et al., J Mol Biol, 226, 1085 (1992)(original) 1dy9-7.57-43.18 2.70E-08Di Marco et al., J Biol Chem, 275, 7152 (2000)(original) 1e96-5.22-29.78 6.03E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1ebg-10.83-61.79 1.48E-11Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1eed-4.80-27.38 1.58E-05Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1ejn-5.70-32.51 2.00E-06Sperl et al., Proc Nat Acad Sci USA, 97, 5113 (2000)(original) 1ela-6.35-36.23 4.47E-07Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1elc-7.15-40.797.08E-08Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1epo-7.96-45.41 1.10E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1epp-7.17-40.91 6.76E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1etr-7.41-42.28 3.89E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1ets-8.53-48.67 2.95E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1ett-6.19-35.31 6.46E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1fax-7.39-42.14 4.11E-08Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1fbp-4.82-27.50 1.51E-05Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1fkb-9.70-55.34 2.00E-10Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1fkf-9.70-55.34 2.00E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1fmo-8.64-49.29 2.29E-09Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1gpy-4.70-26.81 2.00E-05Johnson et al., J Mol Biol, 232, 253 (1993)(original) 1hbv-6.37-36.34 4.27E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1hef-9.00-51.35 1.00E-09Murthy et al., J Biol Chem, 267, 22770 (1992)(original) 1heg-7.74-44.18 1.80E-08Murthy et al., J Biol Chem, 267, 22770 (1992)(original) 1hew-6.00-34.23 1.00E-06Cheetham et al., J Mol Biol, 224, 613 (1992)(original) 1hge-2.27-12.94 5.40E-03Sauter et al., Biochemistry, 31, 9609 (1992)(original) 1hgg-2.49-14.23 3.20E-03Sauter et al., Biochemistry, 31, 9609 (1992)(original) 1hgh-2.85-16.26 1.41E-03Sauter et al., Biochemistry, 28, 8388 (1989)(original) 1hgi-2.68-15.28 2.10E-03Sauter et al., Biochemistry, 31, 9609 (1992)(original) 1hgj-1.66-9.46 2.20E-02Sauter et al., Biochemistry, 31, 9609 (1992)(original) 1hpv-9.23-52.66 5.89E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1hri-4.34-24.76 4.57E-05Zhang et al., J Mol Biol, 230, 857 (1993)(original) 1hsl-7.30-41.65 5.01E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1htf-8.10-46.217.94E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection)
1htg-9.69-55.28 2.04E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1hvi-10.08-57.518.32E-11Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1hvj-10.46-59.68 3.47E-11Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1hvk-10.12-57.747.59E-11Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1hvl-9.00-51.35 1.00E-09Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1hvr-9.52-54.31 3.02E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1hvs-10.08-57.518.32E-11Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1ida-8.70-49.63 2.00E-09Tong et al., Structure 3, 33 (1995)(original) 1ivd-3.12-17.837.50E-04Jedrzejas et al., Biochemistry, 34, 3144 (1995)(original) 1jao-5.92-33.77 1.20E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1jap-4.72-26.93 1.90E-05Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1kel-7.28-41.56 5.20E-08Hsieh-Wilson et al., PNAS USA, 93, 5363 (1996)(original) 1l82-3.95-22.54 1.12E-04Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1l83-3.75-21.39 1.78E-04Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1l86-4.85-27.67 1.41E-05Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1l87-3.37-19.23 4.27E-04Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1lcp-6.64-37.87 2.30E-07Strater & Lipscomb, Biochemistry, 34, 9200 (1995)(original) 1ldm-5.40-30.81 3.98E-06Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1lgr-3.07-17.528.49E-04Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1lyb-11.43-65.21 3.72E-12Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1mbi-1.88-10.73 1.32E-02Morris et al., J Comp Chem, 19, 1639 (1998)(collection) 1mcb-4.84-27.60 1.45E-05Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1mcf-5.15-29.367.14E-06Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1mch-5.15-29.367.14E-06Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1mcj-3.78-21.59 1.64E-04Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1mcs-4.84-27.60 1.45E-05Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1mdq-5.10-29.107.94E-06Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1mfc-5.31-30.30 4.88E-06Cygler et al., Science, 253, 442 (1991)(original) 1mfe-5.32-30.35 4.79E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1mmb-9.22-52.60 6.03E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1mmp-6.24-35.60 5.75E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1mmq-9.00-51.35 1.00E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1mmr-5.89-33.60 1.29E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1mnc-9.00-51.35 1.00E-09Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1mtw-7.39-42.15 4.10E-08Stubbs et al., FEBS Letters, 375,103 (1995)(original)
1nnb-4.00-22.82 1.00E-04Meindl et al., Virology, 58, 457 (1974)(original) 1nsc-3.00-17.12 1.00E-03Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 1nsd-5.30-30.24 5.01E-06Baxter et al., Proteins, 33, 367 (1998)(collection) 1okl-6.03-34.419.30E-07Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1okm-5.82-33.20 1.51E-06Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1ola-7.00-39.94 1.00E-07Tame et al., Science 264, 1578 (1994)(original) 1pgp-5.70-32.52 2.00E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1phe-5.70-32.52 2.00E-06Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1phf-4.40-25.10 3.98E-05Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1phg-8.66-49.41 2.19E-09Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1phh-2.92-16.66 1.20E-03Turk et al., FEBS Letters, 287, 133 (1991)(original) 1ppc-6.46-36.86 3.47E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1pph-6.23-35.54 5.89E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1ppk-7.66-43.70 2.19E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1ppm-5.80-33.09 1.58E-06Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1pso-10.34-58.99 4.57E-11Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1pts-3.90-22.25 1.26E-04Weber et al., Biochemistry, 31, 9350 (1992)(original) 1qbr-10.57-60.29 2.71E-11Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1qbt-10.62-60.59 2.40E-11Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1qbu-10.24-58.40 5.80E-11Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1rbp-6.72-38.34 1.91E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1rgk-4.31-24.59 4.90E-05Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1rgl-4.43-25.27 3.72E-05Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1rne-9.40-53.63 3.98E-10Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1rnt-5.18-29.55 6.61E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1rpa-6.00-34.23 1.00E-06Lindqvist et al., J Biol Chem, 268, 20744 (1993)(original) 1rus-3.08-17.578.32E-04Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 1sbp-6.92-39.48 1.20E-07Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 1sln-6.64-37.87 2.30E-07Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1sta-5.35-30.52 4.47E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1stp-12.53-71.49 2.95E-13Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1tec-10.27-58.58 5.41E-11Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 1tet-6.20-35.37 6.31E-07Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1thl-6.42-36.63 3.80E-07Holland et al., Biochemistry, 33, 51 (1993)(original) 1tlc-8.05-45.938.91E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1tlp-7.56-43.13 2.75E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection)
1tmn-7.30-41.65 5.01E-08Morris et al., J Comp Chem, 19, 1639 (1998)(collection) 1tmt-6.24-35.60 5.75E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1tng-2.93-16.72 1.17E-03Wang et al., J Med Chem, 46, 2287 (2003)(collection) 1tnh-3.37-19.23 4.27E-04Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1tni-1.70-9.70 2.00E-02Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1tnj-1.96-11.18 1.10E-02Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1tnk-1.49-8.50 3.24E-02Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1tnl-1.88-10.73 1.32E-02Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 1ulb-2.05-11.718.86E-03Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1uvs-5.40-30.80 3.99E-06Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 1uvt-7.64-43.58 2.30E-08Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 2abh-6.51-37.13 3.10E-07Yao et al., Biochemistry, 35, 2079 (1996)(original) 2ak3-3.86-22.02 1.38E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2bop-9.40-53.62 4.00E-10Hegde et al. Nature, 359, 505 (1992)(original) 2cgr-7.28-41.53 5.25E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2cpp-6.07-34.638.51E-07Morris et al., J Comp Chem, 19, 1639 (1998)(collection) 2csc-3.36-19.17 4.37E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2ctc-3.89-22.19 1.29E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2dbl-8.70-49.63 2.00E-09Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 2dri-6.52-37.20 3.02E-07Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 2er0-6.40-36.51 3.98E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2er6-7.22-41.19 6.03E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2er7-9.02-51.469.55E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2er9-7.81-44.56 1.55E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2gbp-7.60-43.36 2.51E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2gpb-2.70-15.40 2.00E-03Sprang et al., Biochemistry, 21, 5364 (1982)(original) 2h4n-8.70-49.63 2.00E-09Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 2ifb-5.43-30.98 3.72E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2kai-9.09-51.888.06E-10Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 2mcp-5.23-29.84 5.89E-06Morris et al., J Comp Chem, 19, 1639 (1998)(collection) 2msb-2.89-16.47 1.30E-03Weis et al., Nature, 360, 127 (1992)(original) 2phh-4.68-26.70 2.09E-05Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 2phh(2)-3.36-19.17 4.37E-04Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 2pk4-4.32-24.65 4.79E-05Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2ptc-13.27-75.73 5.32E-14Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 2qwb-2.74-15.63 1.82E-03Wang et al., J Med Chem, 46, 2287 (2003)(collection)
2qwc-3.55-20.25 2.82E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2qwd-4.85-27.67 1.41E-05Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2qwe-7.48-42.67 3.31E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2qwf-5.67-32.35 2.14E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2qwg-8.40-47.92 3.98E-09Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2r04-6.22-35.49 6.02E-07Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 2sec-10.27-58.58 5.41E-11Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 2sni-11.59-66.11 2.59E-12Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 2sns-6.70-38.22 2.00E-07Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2tgp-13.35-76.15 4.49E-14Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 2tmn-5.89-33.60 1.29E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 2tsc-8.52-48.62 3.00E-09Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 2xim-2.28-13.01 5.25E-03Wang et al., J Med Chem, 46, 2287 (2003)(collection) 2xis-5.82-33.23 1.50E-06Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 2ypi-4.82-27.52 1.50E-05Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 3cla-4.94-28.18 1.15E-05Wang et al., J Med Chem, 46, 2287 (2003)(collection) 3cpa-4.00-22.82 1.00E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 3csc-5.15-29.387.08E-06Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 3dfr-10.30-58.76 5.01E-11Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 3er3-7.11-40.567.76E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 3fx2-9.30-53.06 5.01E-10Wang et al., J Med Chem, 46, 2287 (2003)(collection) 3gpb-2.70-15.40 2.00E-03Martin et al., Biochemistry, 29, 10745 (1990)(original) 3ptb-4.74-27.04 1.82E-05Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 3sgb-9.31-53.14 4.86E-10Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 3tmn-5.90-33.66 1.26E-06Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 3tpi-4.31-24.59 4.90E-05Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 3ts1-4.39-25.07 4.04E-05Wells & Fersht, Biochemistry, 25, 1881 (1986)(original) 4cla-5.47-31.21 3.39E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 4cpa-8.30-47.36 5.00E-09Ryan et al., J Biol Chem, 249, 5495 (1974)(original) 4dfr-9.70-55.34 2.00E-10Morris et al., J Comp Chem, 19, 1639 (1998)(collection) 4er1-6.63-37.83 2.34E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 4er2-8.04-45.879.12E-09Bohm, J Comp-Aid Mol Des, 8, 243 (1994)(collection) 4er4-6.80-38.80 1.58E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 4fab-8.05-45.938.91E-09Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 4gpb-2.59-14.75 2.60E-03Martin et al., Biochemistry, 29, 10745 (1990)(original) 4gr1-1.70-9.70 2.00E-02Bohm, J Comp-Aid Mol Des, 8, 243 (1994)(collection)
4hmg-2.55-14.55 2.82E-03Morris et al., J Comp Chem, 19, 1639 (1998)(collection) 4hvp-6.11-34.867.76E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 4phv-9.15-52.207.08E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 4sga-3.27-18.66 5.37E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 4sgb-8.58-48.95 2.63E-09Zhang et al., J Mol Biol, 267, 707 (1997)(collection) 4tim-2.16-12.32 6.92E-03Wang et al., J Med Chem, 46, 2287 (2003)(collection) 4tln-3.72-21.22 1.91E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 4tmn-10.20-58.19 6.31E-11Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 4tpi-2.85-16.28 1.40E-03Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000)(collection) 4ts1-5.60-31.95 2.51E-06Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 4xia-1.54-8.79 2.88E-02Wang et al., J Med Chem, 46, 2287 (2003)(collection) 5abp-6.65-37.94 2.24E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 5acn-2.80-15.97 1.58E-03Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 5cna-2.00-11.41 1.00E-02Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 5cpp-5.89-33.58 1.30E-06Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 5enl-3.80-21.68 1.58E-04Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 5er2-6.58-37.54 2.63E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 5gpb-3.15-18.007.00E-04Martin et al., Biochemistry, 29, 10745 (1990)(original) 5hvp-7.71-43.99 1.95E-08Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 5p21-5.32-30.35 4.79E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 5sga-2.85-16.26 1.41E-03Wang et al., J Med Chem, 46, 2287 (2003)(collection) 5tim-2.30-13.12 5.01E-03Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 5tln-6.37-36.34 4.27E-07Wang et al., J Med Chem, 46, 2287 (2003)(collection) 5tmn-8.05-45.938.91E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 5xia-3.52-20.10 3.00E-04Collyer et al., J Mol Biol, 212, 211 (1990)(original) 6abp-6.37-36.34 4.27E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 6acn-3.00-17.12 1.00E-03Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 6apr-7.77-44.33 1.70E-08Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 6cpa-11.53-65.78 2.95E-12Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 6rnt-2.37-13.52 4.27E-03Wang et al., J Med Chem, 46, 2287 (2003)(collection) 6rsa-5.00-28.53 1.00E-05Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 6tim-3.21-18.31 6.17E-04Wang et al., J Med Chem, 46, 2287 (2003)(collection) 6tmn-5.05-28.818.91E-06Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 7abp-6.47-36.91 3.39E-07Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 7cat-8.00-45.64 1.00E-08Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 7cpa-13.97-79.70 1.07E-14Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection)
7cpp-3.80-21.68 1.58E-04Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection) 7dfr-7.40-42.21 3.99E-08Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 7dfr(2)-4.96-28.30 1.10E-05Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 7est-7.60-43.36 2.51E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 7gpb-5.52-31.51 3.00E-06Barford et al. J Mol Biol, 218, 233 (1991)(original) 7hvp-9.63-54.94 2.34E-10Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 7tim-5.40-30.81 3.98E-06Wang et al., J Med Chem, 46, 2287 (2003)(collection) 8abp-8.01-45.709.77E-09Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection) 8atc-7.57-43.19 2.69E-08Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 8cpa-9.15-52.197.11E-10Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 8gpb-3.60-20.55 2.50E-04Barford et al. J Mol Biol, 218, 233 (1991)(original) 8hvp-9.00-51.35 1.00E-09Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 8xia-2.95-16.83 1.12E-03Wang et al., J Med Chem, 46, 2287 (2003)(collection) 9aat-8.22-46.90 6.03E-09Wang et al., J Med Chem, 46, 2287 (2003)(collection) 9abp-8.00-45.64 1.00E-08Wang et al., J Med Chem, 46, 2287 (2003)(collection) 9hvp-8.35-47.62 4.50E-09Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) 9icd-3.90-22.27 1.25E-04Hurley et al., Biochemistry, 30, 8671 (1991)(original) 9ldt-4.74-27.04 1.82E-05Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) 9ldt(2)-5.43-30.98 3.72E-06Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) Calibration Log K delta_G
-0.175280-1.00
-0.876399-5.00
-1.752798-10.00
source Kd
1ANF Quiocho et al., Structure, 5, 997 (1997) 3.50E-06
1APV James et al. Biochemistry, 31,3872 (1992) 1.00E-09
1BLL Kim & Lipscomb, Biochemistry, 32, 8465 (1993) 2.00E-07
1C5C Hotta et al., J Mol Biol, 302, 1213 (2000) 1.10E-07
1C5X Katz et al., Chem Biol, 7, 299 (2000) 2.10E-07
1ckp Gray et al., Science, 281, 533 (1998) 6.00E-09
1cqp Kallen et al., J Mol Biol, 292, 1 (1999) 1.41E-05
1cx2Kurumbail et al., Nature 384, 644 (1996)9.30E-09
1d3d Chirgadze et al., Protein Sci, 29, 9 (2000)8.06E-10 1d3p Chirgadze et al., Protein Sci, 29, 9 (2000) 4.12E-08 1d3q Chirgadze et al., Protein Sci, 29, 9 (2000) 2.92E-07 1d3t Chirgadze et al., Protein Sci, 29, 9 (2000) 2.33E-06 1d4p Chirgadze et al., Protein Sci, 6, 1412 (1997) 5.00E-07 1DD7McMillan et al., Proc Nat Acad Sci USA, 97, 1506 (2000) 2.20E-09 1DG5Li et al., J Mol Biol, 295, 307 (2000)8.80E-05 1DWC Banner & Hadvary, J Biol Chem, 266, 20085 (1991) 3.90E-08 1dwd Brandstetter et al., J Mol Biol, 226, 1085 (1992) 6.80E-09 1DY9Di Marco et al., J Biol Chem, 275, 7152 (2000) 2.70E-08 1EJN Sperl et al., Proc Nat Acad Sci USA, 97, 5113 (2000) 2.00E-06 1GPY Johnson et al., J Mol Biol, 232, 253 (1993) 2.00E-05 1GPY Kd = 20 to 30 micromole 3.00E-05 1HEF Murthy et al., J Biol Chem, 267, 22770 (1992) 1.00E-09 1HEG Murthy et al., J Biol Chem, 267, 22770 (1992) 1.80E-08 1HEW Cheetham et al., J Mol Biol, 224, 613 (1992)0.000001 1HGE Sauter et al., Biochemistry, 31, 9609 (1992) 5.40E-03 1HGG Sauter et al., Biochemistry, 31, 9609 (1992) 3.20E-03 1hgh Sauter et al., Biochemistry, 28, 8388 (1989) 1.40E-03 1HGI Sauter et al., Biochemistry, 31, 9609 (1992) 2.10E-03 1HGJ Sauter et al., Biochemistry, 31, 9609 (1992) 2.20E-02 1hri Zhang et al., J Mol Biol, 230, 857 (1993) 4.57E-05 1ida Tong et al., Structure 3, 33 (1995) 2.00E-09 1ivd Jedrzejas et al., Biochemistry, 34, 3144 (1995)7.50E-04 1KEL Hsieh-Wilson et al., PNAS USA, 93, 5363 (1996) 5.20E-08 1lcp Strater & Lipscomb, Biochemistry, 34, 9200 (1995) 2.30E-07 1mfc Cygler et al., Science, 253, 442 (1991) 4.88E-06 1MTW Stubbs et al., FEBS Letters, 375,103 (1995) 4.10E-08 1nnb Meindl et al., Virology, 58, 457 (1974) 1.00E-04 1ola Tame et al., Science 264, 1578 (1994) 1.00E-07 1phh Turk et al., FEBS Letters, 287, 133 (1991) 1.20E-03 1PTS Weber et al., Biochemistry, 31, 9350 (1992)0.0001259 1RPA Lindqvist et al., J Biol Chem, 268, 20744 (1993) 1.00E-06 1THL Holland et al., Biochemistry, 33, 51 (1993) 3.80E-07 2ABH Yao et al., Biochemistry, 35, 2079 (1996) pH 8.5 3.10E-07
2ABH pH 4.5 2.72E-06 2BOP Hegde et al. Nature, 359, 505 (1992) 4.00E-10 2gpb Sprang et al., Biochemistry, 21, 5364 (1982) 2.00E-03 2MSB Weis et al., Nature, 360, 127 (1992) 1.30E-03 3GPB Martin et al., Biochemistry, 29, 10745 (1990) 2.00E-03 3ts1Wells & Fersht, Biochemistry, 25, 1881 (1986) 4.04E-05 4cpa Ryan et al., J Biol Chem, 249, 5495 (1974) 5.00E-09 4GPB Martin et al., Biochemistry, 29, 10745 (1990) 2.60E-03 5gpb Martin et al., Biochemistry, 29, 10745 (1990)7.00E-04 5xia Collyer et al., J Mol Biol, 212, 211 (1990) 3.00E-04 7GPB Barford et al. J Mol Biol, 218, 233 (1991) 3.00E-06 8GPB Barford et al. J Mol Biol, 218, 233 (1991) 2.50E-04 9ICD Hurley et al., Biochemistry, 30, 8671 (1991) 1.25E-04
Disagreeing source
Wang et al., J Med Chem, 46, 2287 (2003)(collection) Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection)
metal other ligand
other ligand other ligand other ligand other ligand
Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection) Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection)
Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002)(collection)
Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection) Bohm, J Comp-Aid Mol Des, 8, 243 (1994)(collection) Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection)
Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997)(collection)
Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection)
other ligand
other ligand
other ligand
other ligand
other ligand
other ligand Bohm, J Comp-Aid Mol Des, 12, 309 (1998)(collection)
Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004)(collection)
Morris et al., J Comp Chem, 19, 1639 (1998)(collection) Wang et al., J Med Chem, 46, 2287 (2003)(collection) Wang et al., J Med Chem, 46, 2287 (2003)(collection)