1DAF
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![BU of 1daf by Molmil](/molmil-images/mine/1daf) | DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ADP, AND CALCIUM | Descriptor: | 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ... | Authors: | Huang, W, Jia, J, Schneider, G, Lindqvist, Y. | Deposit date: | 1995-05-08 | Release date: | 1996-06-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate. Biochemistry, 34, 1995
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1ECE
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![BU of 1ece by Molmil](/molmil-images/mine/1ece) | ACIDOTHERMUS CELLULOLYTICUS ENDOCELLULASE E1 CATALYTIC DOMAIN IN COMPLEX WITH A CELLOTETRAOSE | Descriptor: | ENDOCELLULASE E1, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Sakon, J, Thomas, S.R, Himmel, M.E, Karplus, P.A. | Deposit date: | 1996-04-04 | Release date: | 1996-10-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of thermostable family 5 endocellulase E1 from Acidothermus cellulolyticus in complex with cellotetraose. Biochemistry, 35, 1996
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1DAI
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![BU of 1dai by Molmil](/molmil-images/mine/1dai) | DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID | Descriptor: | 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, DETHIOBIOTIN SYNTHETASE | Authors: | Huang, W, Jia, J, Schneider, G, Lindqvist, Y. | Deposit date: | 1995-05-08 | Release date: | 1996-06-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate. Biochemistry, 34, 1995
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1DLR
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![BU of 1dlr by Molmil](/molmil-images/mine/1dlr) | METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS | Descriptor: | 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W. | Deposit date: | 1995-01-25 | Release date: | 1995-04-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Methotrexate-resistant variants of human dihydrofolate reductase with substitutions of leucine 22. Kinetics, crystallography, and potential as selectable markers. J.Biol.Chem., 270, 1995
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4G84
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![BU of 4g84 by Molmil](/molmil-images/mine/4g84) | Crystal structure of human HisRS | Descriptor: | CHLORIDE ION, Histidine--tRNA ligase, cytoplasmic, ... | Authors: | Wei, Z, Wu, J, Zhou, J.J, Yang, X.-L, Zhang, M, Schimmel, P. | Deposit date: | 2012-07-21 | Release date: | 2012-09-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Internally Deleted Human tRNA Synthetase Suggests Evolutionary Pressure for Repurposing. Structure, 20, 2012
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4GFO
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![BU of 4gfo by Molmil](/molmil-images/mine/4gfo) | TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | Descriptor: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-08-03 | Release date: | 2013-06-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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4G85
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![BU of 4g85 by Molmil](/molmil-images/mine/4g85) | Crystal structure of human HisRS | Descriptor: | Histidine-tRNA ligase, cytoplasmic | Authors: | Wei, Z, Wu, J, Zhou, J.J, Yang, X.-L, Zhang, M, Schimmel, P. | Deposit date: | 2012-07-21 | Release date: | 2012-09-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Internally Deleted Human tRNA Synthetase Suggests Evolutionary Pressure for Repurposing. Structure, 20, 2012
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4GIH
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![BU of 4gih by Molmil](/molmil-images/mine/4gih) | |
4GFM
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![BU of 4gfm by Molmil](/molmil-images/mine/4gfm) | JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | Descriptor: | 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-08-03 | Release date: | 2013-06-19 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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4GMY
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![BU of 4gmy by Molmil](/molmil-images/mine/4gmy) | |
3ZNC
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![BU of 3znc by Molmil](/molmil-images/mine/3znc) | MURINE CARBONIC ANHYDRASE IV COMPLEXED WITH BRINZOLAMIDE | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE IV, ZINC ION | Authors: | Stams, T, Chen, Y, Christianson, D.W. | Deposit date: | 1998-02-10 | Release date: | 1999-03-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination. Protein Sci., 7, 1998
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4HGE
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![BU of 4hge by Molmil](/molmil-images/mine/4hge) | JAK2 kinase (JH1 domain) in complex with compound 8 | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-10-08 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors. J.Med.Chem., 55, 2012
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4HLA
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![BU of 4hla by Molmil](/molmil-images/mine/4hla) | Crystal structure of wild type HIV-1 protease in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Yedidi, R.S, Garimella, H, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2012-10-16 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety. Antimicrob.Agents Chemother., 57, 2013
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4HQX
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![BU of 4hqx by Molmil](/molmil-images/mine/4hqx) | CRYSTAL STRUCTURE OF HUMAN PDGF-BB IN COMPLEX WITH A Modified nucleotide aptamer (SOMAmer SL4) | Descriptor: | MAGNESIUM ION, Platelet-derived growth factor subunit B, SODIUM ION, ... | Authors: | Davies, D.R, Edwards, T.E, Janjic, N, Gelinas, A.D, Zhang, C, Jarvis, T.C. | Deposit date: | 2012-10-26 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Unique motifs and hydrophobic interactions shape the binding of modified DNA ligands to protein targets. Proc.Natl.Acad.Sci.USA, 109, 2012
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4I5C
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![BU of 4i5c by Molmil](/molmil-images/mine/4i5c) | The Jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2012-11-28 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1. Bioorg.Med.Chem.Lett., 23, 2013
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4HQU
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![BU of 4hqu by Molmil](/molmil-images/mine/4hqu) | Crystal structure of human PDGF-BB in complex with a modified nucleotide aptamer (SOMAmer SL5) | Descriptor: | MAGNESIUM ION, Platelet-derived growth factor subunit B, SODIUM ION, ... | Authors: | Davies, D.R, Edwards, T.E, Janjic, N, Gelinas, A.D, Zhang, C, Jarvis, T.C. | Deposit date: | 2012-10-26 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Unique motifs and hydrophobic interactions shape the binding of modified DNA ligands to protein targets. Proc.Natl.Acad.Sci.USA, 109, 2012
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4I5Q
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![BU of 4i5q by Molmil](/molmil-images/mine/4i5q) | Crystal structure and catalytic mechanism for peroplasmic disulfide-bond isomerase DsbC from Salmonella enterica serovar Typhimurium | Descriptor: | MAGNESIUM ION, Thiol:disulfide interchange protein DsbC | Authors: | Ha, N.C, Li, J, Kim, J.S, Yoon, B.Y, Yeom, J.H, Lee, K. | Deposit date: | 2012-11-28 | Release date: | 2013-10-16 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.962 Å) | Cite: | Crystal structure of the periplasmic disulfide-bond isomerase DsbC from Salmonella enterica serovar Typhimurium and the mechanistic implications. J.Struct.Biol., 183, 2013
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4I8W
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![BU of 4i8w by Molmil](/molmil-images/mine/4i8w) | Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL007 | Descriptor: | 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid, Protease | Authors: | Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2012-12-04 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety. Antimicrob.Agents Chemother., 57, 2013
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4HYS
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![BU of 4hys by Molmil](/molmil-images/mine/4hys) | |
4I8Z
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![BU of 4i8z by Molmil](/molmil-images/mine/4i8z) | Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL008 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease | Authors: | Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2012-12-04 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety. Antimicrob.Agents Chemother., 57, 2013
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4I9H
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![BU of 4i9h by Molmil](/molmil-images/mine/4i9h) | Crystal structure of rabbit LDHA in complex with AP28669 | Descriptor: | 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Stephan, Z.G, Kohlmann, A, Li, F, Commodore, L, Greenfield, M.T, Shakespeare, W.C, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-05 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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4HYU
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![BU of 4hyu by Molmil](/molmil-images/mine/4hyu) | |
4I8X
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![BU of 4i8x by Molmil](/molmil-images/mine/4i8x) | Crystal structure of rabbit LDHA in complex with AP27460 | Descriptor: | 6-phenylpyridine-3-carboxylic acid, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Stephan, Z.G, Kohlmann, A, Li, F, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-04 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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4I9N
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![BU of 4i9n by Molmil](/molmil-images/mine/4i9n) | Crystal structure of rabbit LDHA in complex with AP28161 and AP28122 | Descriptor: | 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Kohlmann, A, Stephan, Z.G, Li, F, Commodore, L, Greenfield, M.T, Shakespeare, W.C, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-05 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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4I9U
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![BU of 4i9u by Molmil](/molmil-images/mine/4i9u) | Crystal structure of rabbit LDHA in complex with a fragment inhibitor AP26256 | Descriptor: | 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Kohlmann, A, Stephan, Z.G, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-05 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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