3FUH
 
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3FU5
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3FUJ
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3FTV
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3FUM
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3FTU
 | | Leukotriene A4 hydrolase in complex with dihydroresveratrol | | Descriptor: | 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol, ACETATE ION, IMIDAZOLE, ... | | Authors: | Davies, D.R. | | Deposit date: | 2009-01-13 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
J.Med.Chem., 52, 2009
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3FU6
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3FUN
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2V8E
 | | Crystal structure of Human Complement Factor H, SCR domains 6-8 (H402 risk variant), in complex with ligand. | | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, CHLORIDE ION, COMPLEMENT FACTOR H, ... | | Authors: | Prosser, B.E, Johnson, S, Roversi, P, Herbert, A.P, Blaum, B.S, Tyrrell, J, Jowitt, T.A, Clark, S.J, Tarelli, E, Uhrin, D, Barlow, P.N, Sim, R.B, Day, A.J, Lea, S.M. | | Deposit date: | 2007-08-07 | | Release date: | 2007-10-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for Complement Factor H Linked Age-Related Macular Degeneration.
J.Exp.Med., 204, 2007
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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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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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3ORN
 | | Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP | | Descriptor: | 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Lukacs, C.M, Janson, C, Schuck, V, Belunis, C. | | Deposit date: | 2010-09-07 | | Release date: | 2011-03-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
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3OS3
 | | Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP | | Descriptor: | 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Lukacs, C.M, Janson, C, Schuck, V, Belunis, C. | | Deposit date: | 2010-09-08 | | Release date: | 2011-07-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
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3PWY
 | | Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide | | Authors: | Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. | | Deposit date: | 2010-12-09 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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2AZR
 | | Crystal structure of PTP1B with Bicyclic Thiophene inhibitor | | Descriptor: | 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase, non-receptor type 1 | | Authors: | Moretto, A.F, Kirincich, S.J, Xu, W.X, Smith, M.J, Wan, Z.K, Wilson, D.P, Follows, B.C, Binnun, E, Joseph-McCarthy, D, Foreman, K, Erbe, D.V, Zhang, Y.L, Tam, S.K, Tam, S.Y, Lee, J. | | Deposit date: | 2005-09-12 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem., 14, 2006
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2B07
 | | Crystal structure of PTP1B with Tricyclic Thiophene inhibitor. | | Descriptor: | 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase, non-receptor type 1 | | Authors: | Moretto, A.F, Kirincich, S.J, Xu, W.X, Smith, M.J, Wan, Z.K, Wilson, D.P, Follows, B.C, Binnun, E, Joseph-McCarthy, D, Foreman, K, Erbe, D.V, Zhang, Y.L, Tam, S.K, Tam, S.Y, Lee, J. | | Deposit date: | 2005-09-13 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem., 14, 2006
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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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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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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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6K26
 | | Crystal structure of Vibrio cholerae methionine aminopeptidase | | Descriptor: | Methionine aminopeptidase, SODIUM ION | | Authors: | Pillalamarri, V, Addlagatta, A. | | Deposit date: | 2019-05-13 | | Release date: | 2020-05-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Methionine aminopeptidases with short sequence inserts within the catalytic domain are differentially inhibited: Structural and biochemical studies of three proteins from Vibrio spp.
Eur.J.Med.Chem., 209, 2020
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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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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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3G11
 | | Structure of E. coli FabF(C163Q) in complex with dihydrophenyl platensimycin | | Descriptor: | 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | | Authors: | Soisson, S.M, Parthasarathy, G. | | Deposit date: | 2009-01-29 | | Release date: | 2009-03-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and biological evaluation of platensimycin analogs.
Bioorg.Med.Chem.Lett., 19, 2009
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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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6KSG
 | | Vibrio cholerae Methionine Aminopeptidase in holo form | | Descriptor: | GLYCEROL, Methionine aminopeptidase, NICKEL (II) ION, ... | | Authors: | Pillalamarri, V, Addlagatta, A. | | Deposit date: | 2019-08-23 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Methionine aminopeptidases with short sequence inserts within the catalytic domain are differentially inhibited: Structural and biochemical studies of three proteins from Vibrio spp.
Eur.J.Med.Chem., 209, 2020
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