8ABR
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![BU of 8abr by Molmil](/molmil-images/mine/8abr) | Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid | Descriptor: | Cytochrome P450, HEME B/C, HEXANOIC ACID, ... | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | Deposit date: | 2022-07-04 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling. Febs J., 290, 2023
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7BFN
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7BFU
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6BS6
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![BU of 6bs6 by Molmil](/molmil-images/mine/6bs6) | SusG with mixed linkage amylosaccharide | Descriptor: | ACETATE ION, Alpha-amylase SusG, CALCIUM ION, ... | Authors: | Koropatkin, N.M, Cockburn, D.W. | Deposit date: | 2017-12-01 | Release date: | 2018-01-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structural basis for the flexible recognition of alpha-glucan substrates by Bacteroides thetaiotaomicron SusG. Protein Sci., 27, 2018
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7BFT
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7BFO
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7BFR
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7BFV
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![BU of 7bfv by Molmil](/molmil-images/mine/7bfv) | Thermogutta terrifontis esterase 2 phosphonylated by cyclosarin | Descriptor: | Esterase, PHOSPHATE ION, SODIUM ION | Authors: | Brazzolotto, X.B, Bzdrenga, J, Nachon, F. | Deposit date: | 2021-01-04 | Release date: | 2021-02-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A Thermophilic Bacterial Esterase for Scavenging Nerve Agents: A Kinetic, Biophysical and Structural Study. Molecules, 26, 2021
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2P88
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![BU of 2p88 by Molmil](/molmil-images/mine/2p88) | Crystal structure of N-succinyl Arg/Lys racemase from Bacillus cereus ATCC 14579 | Descriptor: | MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme family protein | Authors: | Fedorov, A.A, Song, L, Fedorov, E.V, Gerlt, J.A, Almo, S.C. | Deposit date: | 2007-03-22 | Release date: | 2007-07-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Prediction and assignment of function for a divergent N-succinyl amino acid racemase. Nat.Chem.Biol., 3, 2007
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2Q0S
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![BU of 2q0s by Molmil](/molmil-images/mine/2q0s) | Structure of the Inhibitor bound form of M. Smegmatis Aryl Esterase | Descriptor: | Aryl esterase, SULFATE ION | Authors: | Mathews, I.I, Soltis, M, Saldajeno, M, Ganshaw, G, Sala, R, Weyler, W, Cervin, M.A, Whited, G, Bott, R. | Deposit date: | 2007-05-22 | Release date: | 2007-12-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of a novel enzyme that catalyzes acyl transfer to alcohols in aqueous conditions. Biochemistry, 46, 2007
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2NXM
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6CGC
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![BU of 6cgc by Molmil](/molmil-images/mine/6cgc) | Crystal structure of human 17beta-HSD type 1 in ternary complex with 2-MeO-CC-156 and NADP+ | Descriptor: | 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide, Estradiol 17-beta-dehydrogenase 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Li, T, Lin, S.X. | Deposit date: | 2018-02-19 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combined Biophysical Chemistry Reveals a New Covalent Inhibitor with a Low-Reactivity Alkyl Halide. J Phys Chem Lett, 9, 2018
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2NXL
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6MNC
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![BU of 6mnc by Molmil](/molmil-images/mine/6mnc) | CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, DI(HYDROXYETHYL)ETHER, Estradiol 17-beta-dehydrogenase 1 | Authors: | Li, T, Stephen, P, Zhu, D.W, Lin, S.X. | Deposit date: | 2018-10-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of human 17 beta-hydroxysteroid dehydrogenase type 1 complexed with estrone and NADP+reveal the mechanism of substrate inhibition. Febs J., 286, 2019
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2Q0Q
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![BU of 2q0q by Molmil](/molmil-images/mine/2q0q) | Structure of the Native M. Smegmatis Aryl Esterase | Descriptor: | GLYCEROL, SULFATE ION, aryl esterase | Authors: | Mathews, I.I, Soltis, M, Saldajeno, M, Ganshaw, G, Sala, R, Weyler, W, Cervin, M.A, Whited, G, Bott, R. | Deposit date: | 2007-05-22 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of a novel enzyme that catalyzes acyl transfer to alcohols in aqueous conditions. Biochemistry, 46, 2007
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6CGE
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![BU of 6cge by Molmil](/molmil-images/mine/6cge) | Crystal structure of human 17beta-HSD type 1 in ternary complex with PBRM and NADP+ | Descriptor: | 3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide, Estradiol 17-beta-dehydrogenase 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Li, T, Lin, S.X. | Deposit date: | 2018-02-20 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Combined Biophysical Chemistry Reveals a New Covalent Inhibitor with a Low-Reactivity Alkyl Halide. J Phys Chem Lett, 9, 2018
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4IO8
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![BU of 4io8 by Molmil](/molmil-images/mine/4io8) | Crystal structure of human HSP70 complexed with 4-{(2R,3S,4R)-5-[(R)-6-Amino-8-(3,4-dichloro-benzylamino)-purin-9-yl]-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxymethyl}-benzonitrile | Descriptor: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, Heat shock 70kDa protein 1A variant | Authors: | Musil, D, Scholz, S. | Deposit date: | 2013-01-07 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Functional analysis of hsp70 inhibitors. Plos One, 8, 2013
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2NXD
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4HWP
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4J0S
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![BU of 4j0s by Molmil](/molmil-images/mine/4j0s) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-31 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J.Med.Chem., 56, 2013
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4HWO
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4HWR
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2P8B
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![BU of 2p8b by Molmil](/molmil-images/mine/2p8b) | Crystal structure of N-succinyl Arg/Lys racemase from Bacillus cereus ATCC 14579 complexed with N-succinyl Lys. | Descriptor: | MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme family protein, N-SUCCINYL LYSINE | Authors: | Fedorov, A.A, Song, L, Fedorov, E.V, Gerlt, J.A, Almo, S.C. | Deposit date: | 2007-03-22 | Release date: | 2007-07-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Prediction and assignment of function for a divergent N-succinyl amino acid racemase. Nat.Chem.Biol., 3, 2007
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4J0R
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![BU of 4j0r by Molmil](/molmil-images/mine/4j0r) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-31 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J.Med.Chem., 56, 2013
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1QYV
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