1YW7
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![BU of 1yw7 by Molmil](/molmil-images/mine/1yw7) | h-MetAP2 complexed with A444148 | Descriptor: | 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Park, C.H. | Deposit date: | 2005-02-17 | Release date: | 2006-02-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding. J.Med.Chem., 49, 2006
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3MV7
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![BU of 3mv7 by Molmil](/molmil-images/mine/3mv7) | Crystal Structure of the TK3 TCR in complex with HLA-B*3501/HPVG | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-35 alpha chain, ... | Authors: | Gras, S, Chen, Z, Miles, J.J, Liu, Y.C, Bell, M.J, Sullivan, L.C, Kjer-Nielsen, L, Brennan, R.M, Burrows, J.M, Neller, M.A, Khanna, R, Purcell, A.W, Brooks, A.G, McCluskey, J, Rossjohn, J, Burrows, S.R. | Deposit date: | 2010-05-03 | Release date: | 2010-06-09 | Last modified: | 2011-07-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Allelic polymorphism in the T cell receptor and its impact on immune responses J.Exp.Med., 207, 2010
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1XP6
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![BU of 1xp6 by Molmil](/molmil-images/mine/1xp6) | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16 | Descriptor: | (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL, Estrogen receptor | Authors: | Fitzgerald, P.M.D, Sharma, N. | Deposit date: | 2004-10-08 | Release date: | 2004-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers. Bioorg.Med.Chem.Lett., 15, 2005
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3KA0
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1YC4
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![BU of 1yc4 by Molmil](/molmil-images/mine/1yc4) | Crystal structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles | Descriptor: | 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE, Heat shock protein HSP 90-alpha | Authors: | Kreusch, A, Han, S, Brinker, A, Zhou, V, Choi, H, He, Y, Lesley, S.A, Caldwell, J, Gu, X. | Deposit date: | 2004-12-21 | Release date: | 2005-02-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles. Bioorg.Med.Chem.Lett., 15, 2005
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3KC3
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![BU of 3kc3 by Molmil](/molmil-images/mine/3kc3) | MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine | Descriptor: | MAP kinase-activated protein kinase 2, N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine | Authors: | Argiriadi, M.A, Talanian, R.V, Borhani, D.W. | Deposit date: | 2009-10-20 | Release date: | 2010-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | 2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode. Bioorg.Med.Chem.Lett., 20, 2010
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8WE3
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![BU of 8we3 by Molmil](/molmil-images/mine/8we3) | Crystal structure of human FABP4 complexed with C7 | Descriptor: | 2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid, Fatty acid-binding protein, adipocyte | Authors: | Xie, H, Chen, G.F, Xu, Y.C, Li, M.J. | Deposit date: | 2023-09-16 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3. Eur.J.Med.Chem., 264, 2023
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8WDX
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![BU of 8wdx by Molmil](/molmil-images/mine/8wdx) | Crystal structure of human FABP4 complexed with C3 | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid, Fatty acid-binding protein, ... | Authors: | Xie, H, Chen, G.F, Xu, Y.C. | Deposit date: | 2023-09-16 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3. Eur.J.Med.Chem., 264, 2023
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1YC3
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![BU of 1yc3 by Molmil](/molmil-images/mine/1yc3) | Crystal Structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles | Descriptor: | 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID, Heat shock protein HSP 90-alpha | Authors: | Kreusch, A, Han, S, Brinker, A, Zhou, V, Choi, H, He, Y, Lesley, S.A, Caldwell, J, Gu, X. | Deposit date: | 2004-12-21 | Release date: | 2005-02-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles. Bioorg.Med.Chem.Lett., 15, 2005
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4QXS
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![BU of 4qxs by Molmil](/molmil-images/mine/4qxs) | Crystal structure of human FPPS in complex with WC01088 | Descriptor: | (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid), Farnesyl pyrophosphate synthase, GLYCEROL, ... | Authors: | Park, J, Zielinski, M, Weiling, C, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2014-07-21 | Release date: | 2015-02-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the molecular and structural elements of ligands binding to the active site versus an allosteric pocket of the human farnesyl pyrophosphate synthase. Bioorg.Med.Chem.Lett., 25, 2015
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1YIN
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![BU of 1yin by Molmil](/molmil-images/mine/1yin) | |
2ZIR
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![BU of 2zir by Molmil](/molmil-images/mine/2zir) | Crystal Structure of rat protein farnesyltransferase complexed with a benzofuran inhibitor and FPP | Descriptor: | 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide, FARNESYL DIPHOSPHATE, GLYCEROL, ... | Authors: | Fukami, T.A, Sogabe, S, Nagata, Y, Kondoh, O, Ishii, N. | Deposit date: | 2008-02-22 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Synthesis and structure-activity relationships of novel benzofuran farnesyltransferase inhibitors Bioorg.Med.Chem.Lett., 19, 2009
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3KGA
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![BU of 3kga by Molmil](/molmil-images/mine/3kga) | Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor | Descriptor: | 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | Authors: | Kroemer, M, Velcicky, J, Izaac, A, Be, C, Huppertz, C, Pflieger, D, Schlapbach, A, Scheufler, C. | Deposit date: | 2009-10-28 | Release date: | 2010-01-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy. Bioorg.Med.Chem.Lett., 20, 2010
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1V7A
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![BU of 1v7a by Molmil](/molmil-images/mine/1v7a) | Crystal structures of adenosine deaminase complexed with potent inhibitors | Descriptor: | 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE, ZINC ION, adenosine deaminase | Authors: | Kinoshita, T. | Deposit date: | 2003-12-14 | Release date: | 2004-12-21 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors J.Med.Chem., 47, 2004
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4PPA
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![BU of 4ppa by Molmil](/molmil-images/mine/4ppa) | |
3H0Z
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![BU of 3h0z by Molmil](/molmil-images/mine/3h0z) | Aurora A in complex with a bisanilinopyrimidine | Descriptor: | 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide, Serine/threonine-protein kinase 6 | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | Deposit date: | 2009-04-10 | Release date: | 2009-07-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B. J.Med.Chem., 52, 2009
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1YW8
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![BU of 1yw8 by Molmil](/molmil-images/mine/1yw8) | h-MetAP2 complexed with A751277 | Descriptor: | 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Park, C.H. | Deposit date: | 2005-02-17 | Release date: | 2006-02-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding. J.Med.Chem., 49, 2006
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2ZIS
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![BU of 2zis by Molmil](/molmil-images/mine/2zis) | Crystal Structure of rat protein farnesyltransferase complexed with a bezoruran inhibitor and FPP | Descriptor: | 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile, ACETIC ACID, FARNESYL DIPHOSPHATE, ... | Authors: | Fukami, T.A, Sogabe, S, Nagata, Y, Kondoh, O, Ishii, N. | Deposit date: | 2008-02-22 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Synthesis and structure-activity relationships of novel benzofuran farnesyltransferase inhibitors Bioorg.Med.Chem.Lett., 19, 2009
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3WFG
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![BU of 3wfg by Molmil](/molmil-images/mine/3wfg) | Mineralocorticoid receptor ligand-binding domain with compuond 2e | Descriptor: | 1,2-ETHANEDIOL, 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one, Mineralocorticoid receptor | Authors: | Sogabe, S, Habuka, N. | Deposit date: | 2013-07-19 | Release date: | 2013-08-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design, synthesis, and structure-activity relationships of dihydrofuran-2-one and dihydropyrrol-2-one derivatives as novel benzoxazin-3-one-based mineralocorticoid receptor antagonists. Bioorg.Med.Chem., 21, 2013
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1YW9
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![BU of 1yw9 by Molmil](/molmil-images/mine/1yw9) | h-MetAP2 complexed with A849519 | Descriptor: | 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Park, C.H. | Deposit date: | 2005-02-17 | Release date: | 2006-02-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding. J.Med.Chem., 49, 2006
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3CCT
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![BU of 3cct by Molmil](/molmil-images/mine/3cct) | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | Descriptor: | (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | Deposit date: | 2008-02-26 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem., 51, 2008
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3CCZ
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![BU of 3ccz by Molmil](/molmil-images/mine/3ccz) | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | Descriptor: | (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | Deposit date: | 2008-02-26 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem., 51, 2008
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3CD5
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![BU of 3cd5 by Molmil](/molmil-images/mine/3cd5) | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | Descriptor: | (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | Deposit date: | 2008-02-26 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem., 51, 2008
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1V79
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![BU of 1v79 by Molmil](/molmil-images/mine/1v79) | Crystal structures of adenosine deaminase complexed with potent inhibitors | Descriptor: | 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2003-12-14 | Release date: | 2004-12-21 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors J.Med.Chem., 47, 2004
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2A2X
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![BU of 2a2x by Molmil](/molmil-images/mine/2a2x) | Orally Active Thrombin Inhibitors in Complex with Thrombin Inh12 | Descriptor: | N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE, Thrombin heavy chain, Thrombin light chain, ... | Authors: | Lange, U.E.W, Baucke, D, Hornberger, W, Mack, H, Seitz, W, Hoeffken, H.W. | Deposit date: | 2005-06-23 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety BIOORG.MED.CHEM.LETT., 16, 2006
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