3DP1
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![BU of 3dp1 by Molmil](/molmil-images/mine/3dp1) | Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3n | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, BENZAMIDINE, CHLORIDE ION, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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4IMB
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3DLG
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![BU of 3dlg by Molmil](/molmil-images/mine/3dlg) | Crystal structure of hiv-1 reverse transcriptase in complex with GW564511. | Descriptor: | N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide, P51 RT, PHOSPHATE ION, ... | Authors: | Ren, J, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2008-06-27 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
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3M8P
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![BU of 3m8p by Molmil](/molmil-images/mine/3m8p) | HIV-1 RT with NNRTI TMC-125 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2010-03-18 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses. Bioorg.Med.Chem.Lett., 20, 2010
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3M9F
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![BU of 3m9f by Molmil](/molmil-images/mine/3m9f) | HIV protease complexed with compound 10b | Descriptor: | CHLORIDE ION, HIV-1 protease, N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | Authors: | Su, H.P. | Deposit date: | 2010-03-22 | Release date: | 2010-06-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Epsilon substituted lysinol derivatives as HIV-1 protease inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3DP0
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![BU of 3dp0 by Molmil](/molmil-images/mine/3dp0) | Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3m | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, BENZAMIDINE, CHLORIDE ION, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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3ML5
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![BU of 3ml5 by Molmil](/molmil-images/mine/3ml5) | Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION | Authors: | Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G. | Deposit date: | 2010-04-16 | Release date: | 2011-03-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide Bioorg.Med.Chem.Lett., 20, 2010
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3M35
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![BU of 3m35 by Molmil](/molmil-images/mine/3m35) | |
3MLB
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![BU of 3mlb by Molmil](/molmil-images/mine/3mlb) | BaNadD in complex with inhibitor 1_02_1 | Descriptor: | 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide], FORMIC ACID, POTASSIUM ION, ... | Authors: | Huang, N, Zhang, H, Eyobo, Y. | Deposit date: | 2010-04-16 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement. J.Med.Chem., 53, 2010
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2I0D
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![BU of 2i0d by Molmil](/molmil-images/mine/2i0d) | Crystal structure of AD-81 complexed with wild type HIV-1 protease | Descriptor: | (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, ACETATE ION, PHOSPHATE ION, ... | Authors: | Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M. | Deposit date: | 2006-08-10 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands. J.Med.Chem., 49, 2006
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3NBP
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![BU of 3nbp by Molmil](/molmil-images/mine/3nbp) | HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2 | Descriptor: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Harris, S.F, Villasenor, A.G. | Deposit date: | 2010-06-03 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses. Bioorg.Med.Chem.Lett., 20, 2010
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1BQB
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![BU of 1bqb by Molmil](/molmil-images/mine/1bqb) | AUREOLYSIN, STAPHYLOCOCCUS AUREUS METALLOPROTEINASE | Descriptor: | CALCIUM ION, PROTEIN (AUREOLYSIN), ZINC ION | Authors: | Medrano, F.J, Banbula, A, Potempa, J, Travis, J, Bode, W. | Deposit date: | 1998-07-14 | Release date: | 1999-01-13 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Amino-acid sequence and three-dimensional structure of the Staphylococcus aureus metalloproteinase at 1.72 A resolution. Structure, 6, 1998
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3NLD
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![BU of 3nld by Molmil](/molmil-images/mine/3nld) | Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.285 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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3NLH
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![BU of 3nlh by Molmil](/molmil-images/mine/3nlh) | Structure of endothelial nitric oxide synthase heme domain N368D mutant complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Delker, S.L, Li, H, Poulos, T.L. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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3CXC
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![BU of 3cxc by Molmil](/molmil-images/mine/3cxc) | The structure of an enhanced oxazolidinone inhibitor bound to the 50S ribosomal subunit of H. marismortui | Descriptor: | (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide, 23S RIBOSOMAL RNA, 5'-R(*CP*CP*A)-3', ... | Authors: | Ippolito, J.A, Wang, D, Kanyo, Z.F, Duffy, E.M. | Deposit date: | 2008-04-24 | Release date: | 2009-04-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Design at the atomic level: design of biaryloxazolidinones as potent orally active antibiotics. Bioorg.Med.Chem.Lett., 18, 2008
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3NNY
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![BU of 3nny by Molmil](/molmil-images/mine/3nny) | Structure of rat neuronal nitric oxide synthase heme domain complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2010-06-24 | Release date: | 2010-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Peripheral but crucial: a hydrophobic pocket (Tyr(706), Leu(337), and Met(336)) for potent and selective inhibition of neuronal nitric oxide synthase. Bioorg.Med.Chem.Lett., 20, 2010
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4IQK
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![BU of 4iqk by Molmil](/molmil-images/mine/4iqk) | Crystal structure of cpd 16 bound to Keap1 Kelch domain | Descriptor: | Kelch-like ECH-associated protein 1, N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide) | Authors: | Silvian, L, Marcotte, D. | Deposit date: | 2013-01-11 | Release date: | 2013-05-15 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg.Med.Chem., 21, 2013
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3M8Q
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![BU of 3m8q by Molmil](/molmil-images/mine/3m8q) | HIV-1 RT with AMINOPYRIMIDINE NNRTI | Descriptor: | 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2010-03-18 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses. Bioorg.Med.Chem.Lett., 20, 2010
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3MLA
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![BU of 3mla by Molmil](/molmil-images/mine/3mla) | BaNadD in complex with inhibitor 1_02 | Descriptor: | 4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Huang, N, Eyobo, Y, Zhang, H. | Deposit date: | 2010-04-16 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement. J.Med.Chem., 53, 2010
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2W8F
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![BU of 2w8f by Molmil](/molmil-images/mine/2w8f) | Aplysia californica AChBP bound to in silico compound 31 | Descriptor: | (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J. | Deposit date: | 2009-01-16 | Release date: | 2009-04-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis. J.Med.Chem., 52, 2009
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3M37
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![BU of 3m37 by Molmil](/molmil-images/mine/3m37) | |
2FDY
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![BU of 2fdy by Molmil](/molmil-images/mine/2fdy) | Microsomal P450 2A6 with the inhibitor Adrithiol bound | Descriptor: | 4,4'-DIPYRIDYL DISULFIDE, Cytochrome P450 2A6, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Yano, J.K, Stout, C.D, Johnson, E.F. | Deposit date: | 2005-12-14 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem., 49, 2006
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3M36
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![BU of 3m36 by Molmil](/molmil-images/mine/3m36) | |
2FZZ
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![BU of 2fzz by Molmil](/molmil-images/mine/2fzz) | Factor Xa in complex with the inhibitor 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-(((3r)-3-hydroxy-1-pyrrolidinyl)methyl)-4-biphenylyl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7h-pyrazolo[3,4-c]pyridin-7-one | Descriptor: | 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE, Coagulation factor X | Authors: | Alexander, R.S. | Deposit date: | 2006-02-10 | Release date: | 2006-06-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg.Med.Chem.Lett., 16, 2006
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3MXD
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![BU of 3mxd by Molmil](/molmil-images/mine/3mxd) | Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | Authors: | Nalam, M.N.L, Schiffer, C.A. | Deposit date: | 2010-05-07 | Release date: | 2010-11-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones. J.Med.Chem., 53, 2010
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