7DAK
 
 | | The crystal structure of a serotonin N-acetyltransferase in complex with 5-Methoxytryptamine and acetyl-CoA from Oryza Sativa | | Descriptor: | 2-(5-methoxy-1H-indol-3-yl)ethanamine, ACETYL COENZYME *A, Serotonin N-acetyltransferase 1, ... | | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | | Deposit date: | 2020-10-16 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7XIU
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XJ5
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-15 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XIT
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XIS
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate, MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XJ7
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-15 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XJ4
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-15 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7F0X
 | | A SARS-CoV-2 neutralizing antibody | | Descriptor: | Antibody, Spike protein S1 | | Authors: | Zhang, G, Li, X, Guo, Y, Wang, Y, Yuan, S. | | Deposit date: | 2021-06-07 | | Release date: | 2022-06-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A SARS-CoV-2 neutralizing
antibody
To Be Published
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7F12
 | | A SARS-CoV-2 neutralizing antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody, Spike protein S1 | | Authors: | Zhang, G, Li, X, Guo, Y, Wang, Y, Yuan, S. | | Deposit date: | 2021-06-07 | | Release date: | 2022-06-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A SARS-CoV-2 neutralizing
antibody
To Be Published
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7F15
 | | A SARS-CoV-2 neutralizing antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody, Spike protein S1 | | Authors: | Zhang, G, Li, X, Guo, Y, Wang, Y, Yuan, S. | | Deposit date: | 2021-06-07 | | Release date: | 2022-06-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A SARS-CoV-2 neutralizing
antibody
To Be Published
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7DMY
 | | The crystal structure of Cpd7 in complex with BPTF bromodomain | | Descriptor: | Nucleosome-remodeling factor subunit BPTF, tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate | | Authors: | Xiong, L, Guo, Y, Yang, S. | | Deposit date: | 2020-12-08 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of selective BPTF bromodomain inhibitors by screening and structure-based optimization.
Biochem.Biophys.Res.Commun., 545, 2021
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7DN4
 | | The crystal structure of Cpd8 in complex with BPTF bromodomain | | Descriptor: | 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Xiong, L, Guo, Y, Yang, S. | | Deposit date: | 2020-12-08 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.841 Å) | | Cite: | Discovery of selective BPTF bromodomain inhibitors by screening and structure-based optimization.
Biochem.Biophys.Res.Commun., 545, 2021
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8BAM
 | | Eugenol Oxidase (EUGO) from Rhodococcus jostii RHA1, tenfold mutant active on propanol syringol | | Descriptor: | 2,6-dimethoxy-4-(3-oxidanylpropyl)phenol, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Alvigini, L, Mattevi, A. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | One-Pot Biocatalytic Synthesis of rac -Syringaresinol from a Lignin-Derived Phenol.
Acs Catalysis, 13, 2023
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8BAP
 | | Eugenol Oxidase (EUGO) from Rhodococcus jostii RHA1, eightfold mutant active on propanol syringol | | Descriptor: | 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol, CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Alvigini, L, Mattevi, A. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | One-Pot Biocatalytic Synthesis of rac -Syringaresinol from a Lignin-Derived Phenol.
Acs Catalysis, 13, 2023
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4EQ1
 | | Crystal Structure of the ARNT PAS-B homodimer | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Aryl hydrocarbon receptor nuclear translocator | | Authors: | Gardner, K.H, Key, J.M. | | Deposit date: | 2012-04-17 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Regulating the ARNT/TACC3 Axis: Multiple Approaches to Manipulating Protein/Protein Interactions with Small Molecules.
Acs Chem.Biol., 8, 2013
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7YC9
 | | Co-crystal structure of BTK kinase domain with inhibitor | | Descriptor: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | | Authors: | Zhou, X. | | Deposit date: | 2022-07-01 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
J.Med.Chem., 66, 2023
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6J6M
 | | Co-crystal structure of BTK kinase domain with Zanubrutinib | | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | | Authors: | Zhou, X, Hong, Y. | | Deposit date: | 2019-01-15 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 62, 2019
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4PKY
 | | ARNT/HIF transcription factor/coactivator complex | | Descriptor: | Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1, SULFATE ION, ... | | Authors: | Tomchick, D.R, Partch, C.L, Gardner, K.H. | | Deposit date: | 2014-05-15 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Coiled-coil Coactivators Play a Structural Role Mediating Interactions in Hypoxia-inducible Factor Heterodimerization.
J.Biol.Chem., 290, 2015
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7E1Z
 | | Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, Y.Y, Zhang, Y.Y, Yan, R.H, Huang, B.D, Ye, F.F, Wu, L.S, Chi, X.M, Zhou, Q. | | Deposit date: | 2021-02-04 | | Release date: | 2022-06-15 | | Last modified: | 2022-07-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states.
Nat Commun, 13, 2022
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7E20
 | | Cryo EM structure of a K+-bound Na+,K+-ATPase in the E2 state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, Y.Y, Zhang, Y.Y, Yan, R.H, Huang, B.D, Ye, F.F, Wu, L.S, Chi, X.M, Zhou, Q. | | Deposit date: | 2021-02-04 | | Release date: | 2022-06-15 | | Last modified: | 2022-07-20 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states.
Nat Commun, 13, 2022
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7E21
 | | Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state with ATP-gamma-S | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, Y.Y, Zhang, Y.Y, Yan, R.H, Huang, B.D, Ye, F.F, Wu, L.S, Chi, X.M, Zhou, Q. | | Deposit date: | 2021-02-04 | | Release date: | 2022-06-15 | | Last modified: | 2022-07-20 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states.
Nat Commun, 13, 2022
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6IVY
 | | Crystal structure of iron-bound HitA from Pseudomonas aeruginosa | | Descriptor: | FE (III) ION, PHOSPHATE ION, Periplasmic Ferric iron-binding Protein HitA | | Authors: | Zhang, Z.R, Li, H.Y. | | Deposit date: | 2018-12-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9999994 Å) | | Cite: | Identification and Characterization of a Metalloprotein Involved in Gallium Internalization in Pseudomonas aeruginosa.
Acs Infect Dis., 5, 2019
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7YWV
 | | Eugenol oxidase from rhodococcus jostii: mutant S81H, D151E, A423M, H434Y, S394V, Q425S, I445D, S518P | | Descriptor: | 2-methoxy-4-(prop-2-en-1-yl)phenol, CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Alvigini, L, Mattevi, A. | | Deposit date: | 2022-02-14 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure- and computational-aided engineering of an oxidase to produce isoeugenol from a lignin-derived compound.
Nat Commun, 13, 2022
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7YWU
 | | Eugenol oxidase from rhodococcus jostii: mutant S81H, A423M, H434Y, S394V, I445D, S518P | | Descriptor: | 2-methoxy-4-(prop-2-en-1-yl)phenol, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Alvigini, L, Mattevi, A. | | Deposit date: | 2022-02-14 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure- and computational-aided engineering of an oxidase to produce isoeugenol from a lignin-derived compound.
Nat Commun, 13, 2022
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7CJT
 | | Crystal Structure of SETDB1 Tudor domain in complexed with (R,R)-59 | | Descriptor: | 2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one, Histone-lysine N-methyltransferase SETDB1 | | Authors: | Guo, Y.P, Liang, X, Mao, X, Wu, C, Luyi, H, Yang, S. | | Deposit date: | 2020-07-13 | | Release date: | 2021-04-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.474 Å) | | Cite: | Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain.
Angew.Chem.Int.Ed.Engl., 60, 2021
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