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1TKT
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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
1TKZ
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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
1TKX
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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
1TL1
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BU of 1tl1 by Molmil
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
1TL3
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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
2FPV
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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
2FQ6
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Cystathionine beta-lyase (cbl) from escherichia coli in complex with n-hydrazinocarbonylmethyl-2-trifluoromethyl-benzamide
Descriptor: Cystathionine beta-lyase, PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFLUOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRIDIN-3-YLMETHYL)ESTER
Authors:Junop, M.S.
Deposit date:2006-01-17
Release date:2006-12-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Inhibitors of bacterial cystathionine beta-lyase: leads for new antimicrobial agents and probes of enzyme structure and function.
J.Med.Chem., 50, 2007
2FPT
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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
3TYQ
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SAR development and discovery of potent indole-based inhibitors of the hepatitis c virus NS5B polymerase
Descriptor: 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
Authors:Lesburg, C.A, Chen, K.X.
Deposit date:2011-09-26
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors.
J.Med.Chem., 55, 2012
3U17
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BU of 3u17 by Molmil
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
3U2Q
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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
3U4O
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BU of 3u4o by Molmil
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
3U5J
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BU of 3u5j by Molmil
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
2G1Y
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BU of 2g1y by Molmil
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
2GDO
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BU of 2gdo by Molmil
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
2FMZ
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BU of 2fmz by Molmil
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
2FQO
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BU of 2fqo by Molmil
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
3U2O
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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
3TTJ
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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
2G1R
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BU of 2g1r by Molmil
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
3TNE
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BU of 3tne by Molmil
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
3TKH
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BU of 3tkh by Molmil
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
2FWY
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BU of 2fwy by Molmil
Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H64
Descriptor: 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE, Heat shock protein HSP 90-alpha
Authors:Immormino, R.M, Gewirth, D.T.
Deposit date:2006-02-03
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural and quantum chemical studies of 8-aryl-sulfanyl adenine class Hsp90 inhibitors.
J.Med.Chem., 49, 2006
2FW4
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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
3TY0
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BU of 3ty0 by Molmil
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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