3FS8
| Crystal structure of QdtC, the dTDP-3-amino-3,6-dideoxy-D-glucose N-acetyl transferase from Thermoanaerobacterium thermosaccharolyticum in complex with Acetyl-CoA | Descriptor: | ACETYL COENZYME *A, QdtC, THYMINE | Authors: | Holden, H.M, Thoden, J.B. | Deposit date: | 2009-01-09 | Release date: | 2009-02-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Functional Studies of QdtC: an N-Acetyltransferase Required for the Biosynthesis of dTDP-3-Acetamido-3,6-Dideoxy-alpha-D-Glucose. Biochemistry, 48, 2009
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4IPS
| Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one, Cytochrome P450 121, GLYCEROL, ... | Authors: | Fonvielle, M, LeDu, M.H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | Deposit date: | 2013-01-10 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. J.Biol.Chem., 288, 2013
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5JQ5
| Crystal structure of CDK2 in complex with inhibitor ICEC0942 | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, ACETATE ION, Cyclin-dependent kinase 2 | Authors: | Hazel, P, Freemont, P.S. | Deposit date: | 2016-05-04 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Inhibitor Selectivity for Cyclin-Dependent Kinase 7: A Structural, Thermodynamic, and Modelling Study. ChemMedChem, 12, 2017
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5JQ8
| Crystal structure of CDK2 in complex with inhibitor ICEC0943 | Descriptor: | (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 2 | Authors: | Hazel, P, Freemont, P.S. | Deposit date: | 2016-05-04 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Inhibitor Selectivity for Cyclin-Dependent Kinase 7: A Structural, Thermodynamic, and Modelling Study. ChemMedChem, 12, 2017
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4IQ7
| Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | Descriptor: | (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Fonvielle, M, Ledu, M.H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | Deposit date: | 2013-01-11 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. J.Biol.Chem., 288, 2013
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1VNC
| CHLOROPEROXIDASE FROM THE FUNGUS CURVULARIA INAEQUALIS | Descriptor: | AZIDE ION, VANADATE ION, VANADIUM-CONTAINING CHLOROPEROXIDASE | Authors: | Messerschmidt, A, Wever, R. | Deposit date: | 1995-09-01 | Release date: | 1996-11-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-ray structure of a vanadium-containing enzyme: chloroperoxidase from the fungus Curvularia inaequalis. Proc.Natl.Acad.Sci.USA, 93, 1996
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4IQ9
| Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | Descriptor: | (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione, Cytochrome P450 121, GLYCEROL, ... | Authors: | Fonvielle, M, Ledu, M.H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | Deposit date: | 2013-01-11 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. J.Biol.Chem., 288, 2013
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4MMY
| Integrin AlphaVBeta3 ectodomain bound to the tenth domain of Fibronectin with the IAKGDWND motif | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fibronectin, ... | Authors: | van Agthoven, J, Xiong, J, Arnaout, M.A. | Deposit date: | 2013-09-09 | Release date: | 2014-03-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.183 Å) | Cite: | Structural basis for pure antagonism of integrin alpha V beta 3 by a high-affinity form of fibronectin. Nat.Struct.Mol.Biol., 21, 2014
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3BOX
| Crystal structure of L-rhamnonate dehydratase from Salmonella typhimurium complexed with Mg | Descriptor: | L-rhamnonate dehydratase, MAGNESIUM ION | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-12-18 | Release date: | 2008-01-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Evolution of enzymatic activities in the enolase superfamily: L-rhamnonate dehydratase. Biochemistry, 47, 2008
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5OKQ
| Non-conservatively refined structure of Gan1D-WT, a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in complex with 6-phospho-beta-galactose | Descriptor: | 6-O-phosphono-beta-D-galactopyranose, GLYCEROL, IMIDAZOLE, ... | Authors: | Lansky, S, Zehavi, A, Shoham, Y, Shoham, G. | Deposit date: | 2017-07-25 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis for enzyme bifunctionality - the case of Gan1D from Geobacillus stearothermophilus. FEBS J., 284, 2017
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4AMY
| PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-1 | Descriptor: | 1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one, GLYCEROL, PROLYL ENDOPEPTIDASE | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | Deposit date: | 2012-03-14 | Release date: | 2012-05-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular Dynamics, Crystallography and Mutagenesis Studies on the Substrate Gating Mechanism of Prolyl Oligopeptidase. Biochimie, 94, 2012
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6HDZ
| Pseudomonas aeruginosa Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-Sulfamoyl)uridine | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-Sulfamoyl)uridine, SODIUM ION, ... | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2018-08-20 | Release date: | 2019-12-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases. Acs Chem.Biol., 15, 2020
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2AZZ
| Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurocholate | Descriptor: | CALCIUM ION, CHLORIDE ION, Phospholipase A2, ... | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | Deposit date: | 2005-09-12 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2. J.Mol.Biol., 369, 2007
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2B03
| Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate | Descriptor: | CALCIUM ION, Phospholipase A2, major isoenzyme, ... | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | Deposit date: | 2005-09-12 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2. J.Mol.Biol., 369, 2007
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6HHZ
| Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-sulfamoyl)cytidine | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-sulfamoyl)cytidine, CALCIUM ION, ... | Authors: | Pang, L, De Graef, S, Weeks, S.D, Strelkov, S.V. | Deposit date: | 2018-08-29 | Release date: | 2019-12-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases. Acs Chem.Biol., 15, 2020
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4AN0
| PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-3 | Descriptor: | (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile, GLYCEROL, PROLYL ENDOPEPTIDASE | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | Deposit date: | 2012-03-14 | Release date: | 2012-05-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular dynamics, crystallography and mutagenesis studies on the substrate gating mechanism of prolyl oligopeptidase. Biochimie, 94, 2012
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3MTN
| Usp21 in complex with a ubiquitin-based, USP21-specific inhibitor | Descriptor: | CHLORIDE ION, GLYCEROL, UBIQUITIN VARIANT UBV.21.4, ... | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Li, Y, Ernst, A, Sidhu, S, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2010-04-30 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A strategy for modulation of enzymes in the ubiquitin system. Science, 339, 2013
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5YGX
| Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-08-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization J. Med. Chem., 61, 2018
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4J6O
| Crystal Structure of the Phosphatase Domain of C. thermocellum (Bacterial) PnkP | Descriptor: | CITRIC ACID, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Wang, L, Smith, P, Shuman, S. | Deposit date: | 2013-02-11 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure and mechanism of the 2',3' phosphatase component of the bacterial Pnkp-Hen1 RNA repair system. Nucleic Acids Res., 41, 2013
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6OPU
| HIV-1 Protease NL4-3 K45I, M46I, V82F, I84V Mutant 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 NL4-3 | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | Deposit date: | 2019-04-25 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance. Acs Chem.Biol., 14, 2019
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5KWF
| Joint X-ray Neutron Structure of Cholesterol Oxidase | Descriptor: | Cholesterol oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Golden, E, Vrielink, A, Meilleur, F, Blakeley, M. | Deposit date: | 2016-07-18 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.499 Å), X-RAY DIFFRACTION | Cite: | An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase. Sci Rep, 7, 2017
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2B01
| Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate | Descriptor: | CALCIUM ION, CHLORIDE ION, Phospholipase A2, ... | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | Deposit date: | 2005-09-12 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2. J.Mol.Biol., 369, 2007
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6R35
| Structure of the LecB lectin from Pseudomonas aeruginosa strain PAO1 in complex with lewis x tetrasaccharide | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | Authors: | Lepsik, M, Sommer, R, Kuhaudomlarp, S, Lelimousin, M, Varrot, A, Titz, A, Imberty, A. | Deposit date: | 2019-03-19 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Induction of rare conformation of oligosaccharide by binding to calcium-dependent bacterial lectin: X-ray crystallography and modelling study. Eur.J.Med.Chem., 177, 2019
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2AZY
| Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Cholate | Descriptor: | CALCIUM ION, CHOLIC ACID, Phospholipase A2, ... | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | Deposit date: | 2005-09-12 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2. J.Mol.Biol., 369, 2007
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5KZ8
| Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | Descriptor: | 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one, Serine/threonine-protein kinase MARK2 | Authors: | Su, H.P, Munshi, S.K. | Deposit date: | 2016-07-23 | Release date: | 2017-05-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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