2P98
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![BU of 2p98 by Molmil](/molmil-images/mine/2p98) | E. coli methionine aminopeptidase monometalated with inhibitor YE7 | Descriptor: | IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE, MANGANESE (II) ION, Methionine aminopeptidase, ... | Authors: | Ye, Q. | Deposit date: | 2007-03-24 | Release date: | 2007-11-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of Monometalated Methionine Aminopeptidase: Inhibitor Discovery and Crystallographic Analysis. J.Med.Chem., 50, 2007
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2P9A
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![BU of 2p9a by Molmil](/molmil-images/mine/2p9a) | E. coli methionine aminopeptidase dimetalated with inhibitor YE6 | Descriptor: | 5-(2-chlorophenyl)furan-2-carbohydrazide, MANGANESE (II) ION, Methionine aminopeptidase, ... | Authors: | Ye, Q. | Deposit date: | 2007-03-24 | Release date: | 2007-11-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Inhibition of Monometalated Methionine Aminopeptidase: Inhibitor Discovery and Crystallographic Analysis. J.Med.Chem., 50, 2007
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4C0C
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![BU of 4c0c by Molmil](/molmil-images/mine/4c0c) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-01 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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4OKS
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4U8W
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![BU of 4u8w by Molmil](/molmil-images/mine/4u8w) | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2014-08-05 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation. Chemmedchem, 10, 2015
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4BMM
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![BU of 4bmm by Molmil](/molmil-images/mine/4bmm) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2',3, 5'-trifluoro-(1,1'-biphenyl)-4-carboxamide | Descriptor: | 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Choi, J.Y, Calvet, C.M, Gunatilleke, S.S, Roush, W.R, McKerrow, J.H, Podust, L.M. | Deposit date: | 2013-05-09 | Release date: | 2014-06-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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3RVG
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![BU of 3rvg by Molmil](/molmil-images/mine/3rvg) | Crystals structure of Jak2 with a 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitor | Descriptor: | 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Lim, J, Taoka, B, Otte, R.D, Spencer, K, Dinsmore, C.J, Altman, M.D, Chan, G, Rosenstein, C, Sharma, S, Su, H.P, Szewczak, A.A, Xu, L, Yin, H, Zugay-Murphy, J, Marshall, C.G, Young, J.R. | Deposit date: | 2011-05-06 | Release date: | 2012-03-21 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.498 Å) | Cite: | Discovery of 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitors of Janus kinase 2 (JAK2) for the treatment of myeloproliferative disorders. J.Med.Chem., 54, 2011
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3SFK
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![BU of 3sfk by Molmil](/molmil-images/mine/3sfk) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM267 | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Phillips, M. | Deposit date: | 2011-06-13 | Release date: | 2011-07-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies Potent Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential. J.Med.Chem., 54, 2011
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4EHR
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![BU of 4ehr by Molmil](/molmil-images/mine/4ehr) | Crystal structure of Bcl-Xl complex with 4-(5-butyl-3-(hydroxymethyl)-1-phenyl-1h-pyrazol-4-yl)-3-(3,4-dihydro-2(1h)-isoquinolinylcarbonyl)-n-((2-(trimethylsilyl)ethyl)sulfonyl)benzamide | Descriptor: | 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide, Bcl-2-like protein 1, IMIDAZOLE | Authors: | Schroeder, G.M, Wei, D, Banfi, P, Cai, Z, Lippy, J, Menichincheri, M, Modugno, M, Naglich, J, Penhallow, B, Perez, H.L, Sack, J, Schmidt, R.J, Tebben, A, Yan, C, Zhang, L, Galvani, A, Lombardo, L.J, Borzilleri, R.M. | Deposit date: | 2012-04-03 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists. Bioorg.Med.Chem.Lett., 22, 2012
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4KV8
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![BU of 4kv8 by Molmil](/molmil-images/mine/4kv8) | Crystal structure of HIV RT in complex with BILR0355BS | Descriptor: | 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one, HIV Reverse transcriptase P51, HIV Reverse transcriptase P66, ... | Authors: | Coulombe, R. | Deposit date: | 2013-05-22 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery. Bioorg.Med.Chem.Lett., 23, 2013
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4GMB
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![BU of 4gmb by Molmil](/molmil-images/mine/4gmb) | Crystal structure of human WD repeat domain 5 with compound MM-402 | Descriptor: | MM-402, WD repeat-containing protein 5 | Authors: | Karatas, H, Townsend, E.C, Chen, Y, Bernard, D, Cao, F, Liu, L, Lei, M, Dou, Y, Wang, S. | Deposit date: | 2012-08-15 | Release date: | 2014-02-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.781 Å) | Cite: | Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction. J.Med.Chem., 60, 2017
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5CZB
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![BU of 5czb by Molmil](/molmil-images/mine/5czb) | HCV NS5B IN COMPLEX WITH LIGAND IDX17119-5 | Descriptor: | 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pierra, C, Dousson, C, Augustin, M. | Deposit date: | 2015-07-31 | Release date: | 2016-06-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Synthesis of potent and broad genotypically active NS5B HCV non-nucleoside inhibitors binding to the thumb domain allosteric site 2 of the viral polymerase. Bioorg.Med.Chem.Lett., 26, 2016
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4DW6
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![BU of 4dw6 by Molmil](/molmil-images/mine/4dw6) | Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis. | Descriptor: | AMMONIUM ION, GLYCEROL, HTH-type transcriptional regulator EthR, ... | Authors: | Flipo, M, Willand, N, Lecat-Guillet, N, Hounsou, C, Desroses, M, Leroux, F, Lens, Z, Villeret, V, Wohlkonig, A, Wintjens, R, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, Baulard, A.R, Deprez, B. | Deposit date: | 2012-02-24 | Release date: | 2013-03-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis. J.Med.Chem., 55, 2012
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4OK5
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![BU of 4ok5 by Molmil](/molmil-images/mine/4ok5) | |
3ET7
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![BU of 3et7 by Molmil](/molmil-images/mine/3et7) | Crystal structure of PYK2 complexed with PF-2318841 | Descriptor: | 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one, PHOSPHATE ION, Protein tyrosine kinase 2 beta | Authors: | Han, S. | Deposit date: | 2008-10-07 | Release date: | 2009-06-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Trifluoromethylpyrimidine-based inhibitors of proline-rich tyrosine kinase 2 (PYK2): structure-activity relationships and strategies for the elimination of reactive metabolite formation. Bioorg.Med.Chem.Lett., 18, 2008
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4GCJ
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![BU of 4gcj by Molmil](/molmil-images/mine/4gcj) | CDK2 in complex with inhibitor RC-3-89 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2012-07-30 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4CB7
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![BU of 4cb7 by Molmil](/molmil-images/mine/4cb7) | Structure of Influenza A H5N1 PB2 cap-binding domain with bound cap analogue (compound 8e) | Descriptor: | 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid, GLYCEROL, POLYMERASE BASIC SUBUNIT 2 | Authors: | Pautus, S, Sehr, P, Lewis, J, Fortune, A, Wolkerstorfer, A, Szolar, O, Gulligay, D, Lunardi, T, Decout, J.L, Cusack, S. | Deposit date: | 2013-10-10 | Release date: | 2013-10-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | New 7-Methyl-Guanosine Derivatives Targeting the Influenza Polymerase Pb2 CAP-Binding Domain J.Med.Chem., 56, 2013
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3DX6
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![BU of 3dx6 by Molmil](/molmil-images/mine/3dx6) | Crystal Structure of B*4402 presenting a 10mer EBV epitope | Descriptor: | ACETATE ION, Beta-2-microglobulin, EBV decapeptide epitope, ... | Authors: | Archbold, J.K, Ely, L.K, Rossjohn, J. | Deposit date: | 2008-07-23 | Release date: | 2009-01-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Natural micropolymorphism in human leukocyte antigens provides a basis for genetic control of antigen recognition. J.Exp.Med., 206, 2009
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3F66
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![BU of 3f66 by Molmil](/molmil-images/mine/3f66) | Human c-Met Kinase in complex with quinoxaline inhibitor | Descriptor: | 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor, ... | Authors: | Meier, C, Ceska, T. | Deposit date: | 2008-11-05 | Release date: | 2008-12-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of a novel series of quinoxalines as inhibitors of c-Met kinase. Bioorg.Med.Chem.Lett., 19, 2009
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3R8A
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![BU of 3r8a by Molmil](/molmil-images/mine/3r8a) | |
4OJQ
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![BU of 4ojq by Molmil](/molmil-images/mine/4ojq) | |
2ZIA
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![BU of 2zia by Molmil](/molmil-images/mine/2zia) | C4S dCK variant of dCK in complex with cladribine+UDP | Descriptor: | 2-chloro-2'-deoxyadenosine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | Authors: | Sabini, E, Lavie, A. | Deposit date: | 2008-02-13 | Release date: | 2008-07-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase J.Med.Chem., 51, 2008
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4G5G
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![BU of 4g5g by Molmil](/molmil-images/mine/4g5g) | ef-tu (Escherichia coli) complexed with nvp-ldu796 | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Palestrant, D. | Deposit date: | 2012-07-17 | Release date: | 2012-12-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Antibiotic optimization and chemical structure stabilization of thiomuracin A. J.Med.Chem., 55, 2012
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2ZI9
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![BU of 2zi9 by Molmil](/molmil-images/mine/2zi9) | C4S-E247A dCK variant of dCK in complex with cladribine+ADP | Descriptor: | 2-chloro-2'-deoxyadenosine, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase | Authors: | Sabini, E, Lavie, A. | Deposit date: | 2008-02-13 | Release date: | 2008-07-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase J.Med.Chem., 51, 2008
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3ELC
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![BU of 3elc by Molmil](/molmil-images/mine/3elc) | Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one, GERANYL DIPHOSPHATE, ... | Authors: | Hunter, W.N, Ramsden, N.L, Ulaganathan, V. | Deposit date: | 2008-09-22 | Release date: | 2009-08-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy J.Med.Chem., 52, 2009
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