2FQ6
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1ZGI
| thrombin in complex with an oxazolopyridine inhibitor 21 | Descriptor: | (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE, Hirudin, Thrombin | Authors: | Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S. | Deposit date: | 2005-04-21 | Release date: | 2005-09-27 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization. Bioorg.Med.Chem.Lett., 15, 2005
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3MVH
| Crystal structure of Akt-1-inhibitor complexes | Descriptor: | GSK3-beta peptide, MANGANESE (II) ION, N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide, ... | Authors: | Pandit, J. | Deposit date: | 2010-05-04 | Release date: | 2010-06-02 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
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3MV5
| Crystal structure of Akt-1-inhibitor complexes | Descriptor: | (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, GSK3-beta peptide, MANGANESE (II) ION, ... | Authors: | Pandit, J. | Deposit date: | 2010-05-03 | Release date: | 2010-06-02 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
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4KZ0
| Structure of PI3K gamma with Imidazopyridine inhibitors | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate | Authors: | Knapp, M.S, Elling, R.A. | Deposit date: | 2013-05-29 | Release date: | 2013-07-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K. Bioorg.Med.Chem.Lett., 23, 2013
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4LPH
| Crystal structure of human FPPS in complex with CL03093 | Descriptor: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid, Farnesyl pyrophosphate synthase, PHOSPHATE ION | Authors: | Park, J, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2013-07-16 | Release date: | 2014-06-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Multistage screening reveals chameleon ligands of the human farnesyl pyrophosphate synthase: implications to drug discovery for neurodegenerative diseases. J.Med.Chem., 57, 2014
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1TOM
| ALPHA-THROMBIN COMPLEXED WITH HIRUGEN | Descriptor: | ALPHA-THROMBIN, HIRUGEN, METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE | Authors: | Chen, Z. | Deposit date: | 1996-12-06 | Release date: | 1997-03-12 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, evaluation, and crystallographic analysis of L-371,912: A potent and selective active-site thrombin inhibitor. Bioorg.Med.Chem.Lett., 7, 1997
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1XEP
| Catechol in complex with T4 lysozyme L99A/M102Q | Descriptor: | BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ... | Authors: | Graves, A.P, Brenk, R, Shoichet, B.K. | Deposit date: | 2004-09-10 | Release date: | 2005-05-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Decoys for docking. J.Med.Chem., 48, 2005
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3BGP
| Human Pim-1 complexed with a benzoisoxazole inhibitor VX1 | Descriptor: | 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Jacobs, M.D. | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase. J.Med.Chem., 51, 2008
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1G35
| CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024 | Descriptor: | 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | Authors: | Lindberg, J, Unge, T. | Deposit date: | 2000-10-23 | Release date: | 2001-06-06 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors. J.Med.Chem., 44, 2001
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4LPG
| Crystal structure of human FPPS in complex with CL01131 | Descriptor: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid), Farnesyl pyrophosphate synthase, PHOSPHATE ION | Authors: | Park, J, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2013-07-16 | Release date: | 2014-06-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Multistage screening reveals chameleon ligands of the human farnesyl pyrophosphate synthase: implications to drug discovery for neurodegenerative diseases. J.Med.Chem., 57, 2014
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2VLE
| The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase | Descriptor: | ALDEHYDE DEHYDROGENASE, MITOCHONDRIAL, DAIDZIN | Authors: | Lowe, E.D, Gao, G.Y, Johnson, L.N, Keung, W.M. | Deposit date: | 2008-01-13 | Release date: | 2008-08-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of Daidzin, a Naturally Occurring Anti-Alcohol-Addiction Agent, in Complex with Human Mitochondrial Aldehyde Dehydrogenase. J.Med.Chem., 51, 2008
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7TI2
| Structure of KPC-2 bound to RPX-7063 at 1.75A | Descriptor: | 1,2-ETHANEDIOL, Carbapenem-hydrolyzing beta-lactamase KPC, {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid | Authors: | Clifton, M.C, Fairman, J.W, Edwards, T.E, Hecker, S.J. | Deposit date: | 2022-01-12 | Release date: | 2022-10-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability. Bioorg.Med.Chem., 62, 2022
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1Y6A
| Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor | Descriptor: | N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE, Vascular endothelial growth factor receptor 2 | Authors: | Harris, P.A, Cheung, M, Hunter, R.N, Brown, M.L, Veal, J.M, Nolte, R.T, Wang, L, Liu, W, Crosby, R.M, Johnson, J.H, Epperly, A.H, Kumar, R, Luttrell, D.K, Stafford, J.A. | Deposit date: | 2004-12-05 | Release date: | 2005-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors. J.Med.Chem., 48, 2005
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4D2R
| Human IGF in complex with a Dyrk1B inhibitor | Descriptor: | CHLORIDE ION, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR, N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Authors: | Debreczeni, J.E, Kettle, J.G, Ballard, P, Bardelle, C, Butterworth, S, Colclough, N, Critchlow, S.E, Fairley, G, Fillery, S, Graham, M.A, Goodwin, L, Guichard, S, Hudson, K, Mahmood, A, Vincent, J, Ward, R.A, Whittaker, D. | Deposit date: | 2014-05-12 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis. J.Med.Chem., 58, 2015
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3BGQ
| Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2 | Descriptor: | N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Jacobs, M.D. | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase. J.Med.Chem., 51, 2008
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7TI1
| Structure of AmpC bound to RPX-7063 at 2.0A | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | Authors: | Clifton, M.C, Abendroth, J, Edwards, T.E, Hecker, S.J. | Deposit date: | 2022-01-12 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability. Bioorg.Med.Chem., 62, 2022
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6LNK
| Candida albicans Fructose-1,6-bisphosphate aldolase | Descriptor: | 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION | Authors: | Huang, Y, Cao, H, Ren, Y, Wan, J. | Deposit date: | 2019-12-30 | Release date: | 2020-12-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.639 Å) | Cite: | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis. J.Med.Chem., 65, 2022
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3BGZ
| Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3 | Descriptor: | 2,3-diphenyl-1H-indole-7-carboxylic acid, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Jacobs, M.D. | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase. J.Med.Chem., 51, 2008
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1Y6B
| Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor | Descriptor: | N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE, Vascular endothelial growth factor receptor 2 | Authors: | Harris, P.A, Cheung, M, Hunter, R.N, Brown, M.L, Veal, J.M, Nolte, R.T, Wang, L, Liu, W, Crosby, R.M, Johnson, J.H, Epperly, A.H, Kumar, R, Luttrell, D.K, Stafford, J.A. | Deposit date: | 2004-12-05 | Release date: | 2005-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors. J.Med.Chem., 48, 2005
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4YHT
| bRaf complexed with an inhibitor | Descriptor: | 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide, GLYCEROL, Serine/threonine-protein kinase B-raf | Authors: | Shewchuk, L.M, Lawhorn, B.G. | Deposit date: | 2015-02-27 | Release date: | 2016-03-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | GSK114: A selective inhibitor for elucidating the biological role of TNNI3K. Bioorg.Med.Chem.Lett., 26, 2016
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4AJW
| Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective PI3KBeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | Descriptor: | 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | Authors: | Certal, V, Halley, F, Virone-Oddos, A, Delorme, C, Karlsson, A, Rak, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Carry, J.C, Abecassis, P.Y, Lejeune, P, Bonnevaux, H, Nicolas, J.P, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Below, P, Vade, I, Chatreaux, F, Lebourg, G, Pilorge, F, Angouillant-Boniface, O, Louboutin, A, Lengauer, C, Schio, L. | Deposit date: | 2012-02-20 | Release date: | 2012-05-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers. J.Med.Chem., 55, 2012
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1ZRB
| Thrombin in complex with an azafluorenyl inhibitor 23b | Descriptor: | 11-peptide hirudin fragment, 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE, ... | Authors: | Stauffer, K.J, Williams, P.D, Selnick, H.G, Nantermet, P.G, Newton, C.L, Homnick, C.F, Zrada, M.M, Lewis, S.D, Lucas, B.J, Krueger, J.A, Pietrak, B.L, Lyle, E.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Wallace, A.A, Sitko, G.R, Cook, J.J, Holahan, M.A, Stranieri-Michener, M, Leonard, Y.M, Lynch Jr, J.J, McMasters, D.R, Yan, Y. | Deposit date: | 2005-05-19 | Release date: | 2005-06-07 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 9-hydroxyazafluorenes and their use in thrombin inhibitors J.Med.Chem., 48, 2005
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6D4V
| M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422) | Descriptor: | 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6D4R
| M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134) | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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