4JQN
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![BU of 4jqn by Molmil](/molmil-images/mine/4jqn) | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, P-HYDROXYBENZALDEHYDE, ... | Authors: | Boyce, S.E, Fischer, M, Fish, I. | Deposit date: | 2013-03-20 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013
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4JMB
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![BU of 4jmb by Molmil](/molmil-images/mine/4jmb) | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine, Cytochrome c peroxidase, ... | Authors: | Barelier, S, Fischer, M. | Deposit date: | 2013-03-13 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Docking to a water-filled model binding site in Cytochrome c Peroxidase To be published
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4JMZ
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3HPA
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![BU of 3hpa by Molmil](/molmil-images/mine/3hpa) | Crystal structure of an amidohydrolase gi:44264246 from an evironmental sample of sargasso sea | Descriptor: | AMIDOHYDROLASE, ZINC ION | Authors: | Fedorov, A.A, Fedorov, E.V, Toro, R, Raushel, F.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-06-03 | Release date: | 2009-06-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The hunt for 8-oxoguanine deaminase. J.Am.Chem.Soc., 132, 2010
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4JMV
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4JQJ
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![BU of 4jqj by Molmil](/molmil-images/mine/4jqj) | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Aminoquinoline | Descriptor: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Boyce, S.E, Fischer, M, Fish, I. | Deposit date: | 2013-03-20 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013
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3ID7
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![BU of 3id7 by Molmil](/molmil-images/mine/3id7) | Crystal structure of renal dipeptidase from Streptomyces coelicolor A3(2) | Descriptor: | CHLORIDE ION, Dipeptidase, ZINC ION | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2009-07-20 | Release date: | 2010-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase . Biochemistry, 49, 2010
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3FDK
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![BU of 3fdk by Molmil](/molmil-images/mine/3fdk) | Crystal structure of hydrolase DR0930 with promiscuous catalytic activity | Descriptor: | HYDROLASE DR0930, ZINC ION | Authors: | Fedorov, A.A, Fedorov, L.V, Xiang, D.F, Raushel, F.M, Almo, S.C. | Deposit date: | 2008-11-25 | Release date: | 2009-06-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functional annotation and three-dimensional structure of Dr0930 from Deinococcus radiodurans, a close relative of phosphotriesterase in the amidohydrolase superfamily. Biochemistry, 48, 2009
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4LEN
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4M51
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![BU of 4m51 by Molmil](/molmil-images/mine/4m51) | Crystal structure of amidohydrolase nis_0429 (ser145ala mutant) from nitratiruptor sp. sb155-2 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Amidohydrolase family protein, BENZOIC ACID, ... | Authors: | Patskovsky, Y, Toro, R, Gobble, A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-08-07 | Release date: | 2013-09-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Deamination of 6-aminodeoxyfutalosine in menaquinone biosynthesis by distantly related enzymes. Biochemistry, 52, 2013
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3ITC
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![BU of 3itc by Molmil](/molmil-images/mine/3itc) | Crystal structure of Sco3058 with bound citrate and glycerol | Descriptor: | CITRIC ACID, GLYCEROL, ZINC ION, ... | Authors: | Nguyen, T.T, Cummings, J.A, Tsai, C.-L, Barondeau, D.P, Raushel, F.M. | Deposit date: | 2009-08-28 | Release date: | 2010-02-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase Biochemistry, 49, 2010
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4M8T
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2AAZ
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![BU of 2aaz by Molmil](/molmil-images/mine/2aaz) | Cryptococcus neoformans thymidylate synthase complexed with substrate and an antifolate | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | Authors: | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | Deposit date: | 2005-07-14 | Release date: | 2005-12-06 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition. Acta Crystallogr.,Sect.D, 61, 2005
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5SQ0
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5SPZ
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5SPX
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5SQ1
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5SQ2
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5SQ3
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5SPY
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5SQ4
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5SQ8
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5SQB
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![BU of 5sqb by Molmil](/molmil-images/mine/5sqb) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers | Descriptor: | (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQC
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![BU of 5sqc by Molmil](/molmil-images/mine/5sqc) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers | Descriptor: | (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQ6
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