6IHI
 
 | | Crystal structure of RasADH 3B3/I91V from Ralstonia.sp in complex with NADPH and A6O | | Descriptor: | (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one, Alclohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, H.L, Chen, X, Liu, W.D, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2018-09-30 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase.
Nat Catal, 2, 2019
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6IHH
 | | Crystal structure of RasADH F12 from Ralstonia.sp in complex with NADPH and A6O | | Descriptor: | (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one, Alclohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, H.L, Chen, X, Liu, W.D, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2018-09-30 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase.
Nat Catal, 2, 2019
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6YPZ
 | | Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Monooxygenase, ... | | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | | Deposit date: | 2020-04-16 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Acs Chem.Biol., 15, 2020
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6YQ6
 | | Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Monooxygenase, ... | | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | | Deposit date: | 2020-04-16 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Acs Chem.Biol., 15, 2020
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6YQ3
 | | Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | | Descriptor: | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, 1,2-ETHANEDIOL, Monooxygenase, ... | | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | | Deposit date: | 2020-04-16 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Acs Chem.Biol., 15, 2020
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5KU3
 | | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | | Authors: | Murray, J.M, Huang, W. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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6YQ0
 | | Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | | Descriptor: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, 1,2-ETHANEDIOL, Monooxygenase, ... | | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | | Deposit date: | 2020-04-16 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Acs Chem.Biol., 15, 2020
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2ROV
 | | The split PH domain of ROCK II | | Descriptor: | Rho-associated protein kinase 2 | | Authors: | Wen, W, Zhang, M. | | Deposit date: | 2008-04-25 | | Release date: | 2008-06-24 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | The split PH domain of ROCK II
To be Published
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2ROW
 | | The C1 domain of ROCK II | | Descriptor: | Rho-associated protein kinase 2, ZINC ION | | Authors: | Wen, W, Zhang, M. | | Deposit date: | 2008-04-25 | | Release date: | 2008-06-24 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | The C1 domain of ROCK II
To be Published
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6A40
 | | complex structure of Alginate lyase AlyF-OU02 with G4 | | Descriptor: | alginate lyase AlyF-OU02, alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid | | Authors: | Liu, W.Z, Lyu, Q.Q, Zhang, K.K. | | Deposit date: | 2018-06-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into a novel Ca2+-independent PL-6 alginate lyase from Vibrio OU02 identify the possible subsites responsible for product distribution.
Biochim Biophys Acta Gen Subj, 1863, 2019
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4MJ5
 | | Crystal Structure of HLA-A*1101 in complex with H1-22, an influenza A(H1N1) virus epitope | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-11 alpha chain, ... | | Authors: | Liu, J, Tan, S, Zhao, M, Qi, J, Gao, G.F. | | Deposit date: | 2013-09-03 | | Release date: | 2014-10-08 | | Last modified: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Cross-immunity Against Avian Influenza A(H7N9) Virus in the Healthy Population Is Affected by Antigenicity-Dependent Substitutions.
J.Infect.Dis., 214, 2016
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4MJ6
 | | Crystal Structure of HLA-A*1101 in complex with H7-22, an influenza A(H7N9) virus epitope | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-11 alpha chain, ... | | Authors: | Liu, J, Tan, S, Zhao, M, Qi, J, Gao, G.F. | | Deposit date: | 2013-09-03 | | Release date: | 2014-10-08 | | Last modified: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Cross-immunity Against Avian Influenza A(H7N9) Virus in the Healthy Population Is Affected by Antigenicity-Dependent Substitutions.
J.Infect.Dis., 214, 2016
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6IH5
 | | Crystal structure of Phosphite Dehydrogenase mutant I151R/P176E from Ralstonia sp. 4506 in complex with non-natural cofactor Nicotinamide Cytosine dinucleotide | | Descriptor: | Phosphite dehydrogenase, [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Song, X, Feng, Y, Liu, Y, Zhao, Z. | | Deposit date: | 2018-09-28 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.468 Å) | | Cite: | Structural Insights into Phosphite Dehydrogenase Variants Favoring a Non-natural Redox Cofactor
Acs Catalysis, 9, 2019
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6IH4
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6IH2
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8JPQ
 | | SARS-CoV-2 Mpro in complex with D-5-96 | | Descriptor: | ACETIC ACID, ALANINE, ISOLEUCINE, ... | | Authors: | Liu, M, Huang, H. | | Deposit date: | 2023-06-12 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6IH3
 | | Crystal structure of Phosphite Dehydrogenase from Ralstonia sp. 4506 in complex with non-natural cofactor Nicotinamide Cytosine Dinucleotide | | Descriptor: | Phosphite dehydrogenase, [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Song, X, Feng, Y, Zhao, Z, Liu, Y. | | Deposit date: | 2018-09-28 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Structural Insights into Phosphite Dehydrogenase Variants Favoring a Non-natural Redox Cofactor
Acs Catalysis, 9, 2019
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6IH8
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6IH6
 | | Phosphite Dehydrogenase mutant I151R/P176R/M207A from Ralstonia sp. 4506 in complex with non-natural cofactor Nicotinamide Cytosine dinucleotide | | Descriptor: | Phosphite dehydrogenase, [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Song, X, Feng, Y, Liu, Y, Zhao, Z. | | Deposit date: | 2018-09-28 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Structural Insights into Phosphite Dehydrogenase Variants Favoring a Non-natural Redox Cofactor
Acs Catalysis, 9, 2019
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5Z9T
 | | a new PL6 alginate lyase complex with trisaccharide | | Descriptor: | GLYCEROL, MALONATE ION, SODIUM ION, ... | | Authors: | Liu, W.Z, Lyu, Q.Q, Zhang, K.K, Li, Z.J. | | Deposit date: | 2018-02-05 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into a novel Ca2+-independent PL-6 alginate lyase from Vibrio OU02 identify the possible subsites responsible for product distribution.
Biochim Biophys Acta Gen Subj, 1863, 2019
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5W0Q
 | | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0F
 | | CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0L
 | | CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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7JQ2
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JPY
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