3W88
 
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-200 | | Descriptor: | 1,2-ETHANEDIOL, 5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ... | | Authors: | Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2013-03-12 | | Release date: | 2014-03-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-200
To be Published
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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: | 2024-11-13 | | 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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4CM8
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-15 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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4L2O
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4LAE
 | | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines | | Descriptor: | 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M.T. | | Deposit date: | 2013-06-19 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
J.Med.Chem., 57, 2014
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3KK6
 | | Crystal Structure of Cyclooxygenase-1 in complex with celecoxib | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, CITRATE ANION, ... | | Authors: | Sidhu, R.S. | | Deposit date: | 2009-11-04 | | Release date: | 2009-12-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3W86
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-96 | | Descriptor: | 1,2-ETHANEDIOL, 5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ... | | Authors: | Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2013-03-12 | | Release date: | 2014-03-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-96
To be Published
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4LAG
 | | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines | | Descriptor: | 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M.T. | | Deposit date: | 2013-06-19 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
J.Med.Chem., 57, 2014
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4CM5
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4LAH
 | | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines | | Descriptor: | 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M.T. | | Deposit date: | 2013-06-19 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
J.Med.Chem., 57, 2014
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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: | 2024-10-30 | | 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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4LEK
 | | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines | | Descriptor: | 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M.T. | | Deposit date: | 2013-06-25 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
J.Med.Chem., 57, 2014
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3W87
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103 | | Descriptor: | 1,2-ETHANEDIOL, 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ... | | Authors: | Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2013-03-12 | | Release date: | 2014-04-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103
To be Published
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2Y1F
 | | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted fosmidomycin analogue, manganese and NADPH. | | Descriptor: | (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID, 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, ... | | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | | Deposit date: | 2010-12-08 | | Release date: | 2011-06-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase
J.Med.Chem, 54, 2011
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3UWQ
 | | 1.80 Angstrom resolution crystal structure of orotidine 5'-phosphate decarboxylase from Vibrio cholerae O1 biovar eltor str. N16961 in complex with uridine-5'-monophosphate (UMP) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Halavaty, A.S, Minasov, G, Winsor, J, Shuvalova, L, Kuhn, M, Filippova, E.V, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-12-02 | | Release date: | 2011-12-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1.80 Angstrom resolution crystal structure of orotidine 5'-phosphate decarboxylase from Vibrio cholerae O1 biovar eltor str. N16961 in complex with uridine-5'-monophosphate (UMP)
To be Published
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4CLO
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5U6X
 | | COX-1:P6 COMPLEX STRUCTURE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | | Deposit date: | 2016-12-09 | | Release date: | 2017-08-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).
Eur J Med Chem, 138, 2017
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6MK9
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121
To Be Published
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3AUT
 | | Crystal structure of Bacillus megaterium glucose dehydrogenase 4 in complex with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Glucose 1-dehydrogenase 4 | | Authors: | Nishioka, T, Yasutake, Y, Nishiya, Y, Tamura, T. | | Deposit date: | 2011-02-16 | | Release date: | 2012-02-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided mutagenesis for the improvement of substrate specificity of Bacillus megaterium glucose 1-dehydrogenase IV
Febs J., 279, 2012
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4JNC
 | | Soluble Epoxide Hydrolase complexed with a carboxamide inhibitor | | Descriptor: | 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide, Bifunctional epoxide hydrolase 2 | | Authors: | Shewchuk, L.M. | | Deposit date: | 2013-03-15 | | Release date: | 2013-06-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of 1-(1,3,5-triazin-2-yl)piperidine-4-carboxamides as inhibitors of soluble epoxide hydrolase.
Bioorg.Med.Chem.Lett., 23, 2013
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3BTO
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3BHM
 | | Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione | | Descriptor: | 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, Carbonyl reductase [NADPH] 1, ... | | Authors: | Bateman, R.L, Rauh, D, Shokat, K.M. | | Deposit date: | 2007-11-28 | | Release date: | 2008-10-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Human carbonyl reductase 1 is an s-nitrosoglutathione reductase
J.Biol.Chem., 283, 2008
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2Y1D
 | | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted fosmidomycin analogue and manganese. | | Descriptor: | (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID, 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION | | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | | Deposit date: | 2010-12-08 | | Release date: | 2011-06-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase
J.Med.Chem, 54, 2011
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3BYZ
 | | 2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitors | | Descriptor: | (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, J, Jordan, S.R, Li, V. | | Deposit date: | 2008-01-16 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | 2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure and demonstration of pharmacodynamic effects in C57Bl/6 mice.
J.Med.Chem., 51, 2008
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1MAR
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