1TKT
 
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW426318 | | Descriptor: | 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1TKZ
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW429576 | | Descriptor: | 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | Authors: | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2020-01-15 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1TKX
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW490745 | | Descriptor: | 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE, Pol polyprotein, Reverse transcriptase, ... | | Authors: | Ren, J, Hopkins, A.L, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 2.
J.Med.Chem., 47, 2004
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1TL1
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW451211 | | Descriptor: | 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | Authors: | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1TL3
 | | Crystal structure of hiv-1 reverse transcriptase in complex with gw450557 | | Descriptor: | 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | Authors: | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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2FPV
 | | Dual binding mode of a novel series of DHODH inhibitors | | Descriptor: | 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Leban, J. | | Deposit date: | 2006-01-17 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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2FQ6
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2FPT
 | | Dual Binding Mode of a Novel Series of DHODH inhibitors | | Descriptor: | 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Walloschek, M, Kralik, M, Gotschlich, A, Tasler, S, Leban, J. | | Deposit date: | 2006-01-17 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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3TYQ
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3U17
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
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3U2Q
 | | EF-Tu (Escherichia coli) in complex with NVP-LFF571 | | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Palestrant, D.J. | | Deposit date: | 2011-10-04 | | Release date: | 2012-05-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of LFF571: an investigational agent for Clostridium difficile infection.
J.Med.Chem., 55, 2012
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3U4O
 | | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannigrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | | Deposit date: | 2011-10-10 | | Release date: | 2011-12-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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3U5J
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with Alprazolam | | Descriptor: | 1,2-ETHANEDIOL, 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-11 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family.
Bioorg.Med.Chem., 20, 2012
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2G1Y
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2GDO
 | | 4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors | | Descriptor: | 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Le, V, Dove, J, Fang, E, Bussiere, D.E. | | Deposit date: | 2006-03-16 | | Release date: | 2007-03-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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2FMZ
 | | Carbonic anhydrase activators. Activation of isoforms I, II, IV, VA, VII and XIV with L- and D- phenylalanine, structure with D-Phenylalanine. | | Descriptor: | Carbonic anhydrase 2, D-PHENYLALANINE, MERCURY (II) ION, ... | | Authors: | Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T. | | Deposit date: | 2006-01-10 | | Release date: | 2006-05-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Carbonic Anhydrase Activators. Activation of Isoforms I, II, IV, VA, VII, and XIV with l- and d-Phenylalanine and Crystallographic Analysis of Their Adducts with Isozyme II: Stereospecific Recognition within the Active Site of an Enzyme and Its Consequences for the Drug Design.
J.Med.Chem., 49, 2006
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2FQO
 | | Crystal structure of B. subtilis LuxS in complex with (2S)-2-Amino-4-[(2R,3R)-2,3-dihydroxy-3-N- hydroxycarbamoyl-propylmercapto]butyric acid | | Descriptor: | (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID, COBALT (II) ION, S-ribosylhomocysteine lyase, ... | | Authors: | Shen, G, Rajan, R, Zhu, J, Bell, C.E, Pei, D. | | Deposit date: | 2006-01-18 | | Release date: | 2006-05-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Design and Synthesis of Substrate and Intermediate Analogue Inhibitors of S-Ribosylhomocysteinase
J.Med.Chem., 49, 2006
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3U2O
 | | Dihydroorotate Dehydrogenase (DHODH) crystal structure in complex with small molecule inhibitor | | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Lozoya, E, Segarra, V, Erra, M, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M. | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Biaryl analogues of teriflunomide as potent DHODH inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3TTJ
 | | Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | | Deposit date: | 2011-09-14 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Bioorg.Med.Chem.Lett., 22, 2012
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2G1R
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-14 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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3TNE
 | | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir | | Descriptor: | RITONAVIR, Secreted aspartic protease | | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Pachl, P, Pichova, I, Rezacova, P. | | Deposit date: | 2011-09-01 | | Release date: | 2012-03-07 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir.
J Enzyme Inhib Med Chem, 27, 2012
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3TKH
 | | Crystal structure of Chk1 in complex with inhibitor S01 | | Descriptor: | 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y, Ikuta, M. | | Deposit date: | 2011-08-26 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.
Bioorg.Med.Chem.Lett., 22, 2012
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2FWY
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2FW4
 | | Carbonic anhydrase activators. The first X-ray crystallographic study of an activator of isoform I, structure with L-histidine. | | Descriptor: | Carbonic anhydrase 1, HISTIDINE, ZINC ION | | Authors: | Temperini, C, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2006-02-01 | | Release date: | 2006-08-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Carbonic anhydrase activators: The first X-ray crystallographic study of an adduct of isoform I.
Bioorg.Med.Chem.Lett., 16, 2006
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3TY0
 | | Structure of PPARgamma ligand binding domain in complex with (R)-5-(3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)methyl)phenyl)-5-methyloxazolidine-2,4-dione | | Descriptor: | (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | | Authors: | Soisson, S.M, Meinke, P.M, McKeever, B, Liu, W. | | Deposit date: | 2011-09-23 | | Release date: | 2011-11-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Benzimidazolones: a new class of selective peroxisome proliferator-activated receptor gamma (PPAR-gamma) modulators.
J.Med.Chem., 54, 2011
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