7EFX
 
 | | Crystal Structure of human PIN1 complexed with covalent inhibitor | | Descriptor: | 4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Liu, L, Li, J, Zhu, R, Pei, Y. | | Deposit date: | 2021-03-23 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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7EFJ
 | | Crystal Structure Analysis of human PIN1 | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Liu, L, Li, J. | | Deposit date: | 2021-03-21 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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7F0M
 | | Crystal Structure of human Pin1 complexed with a potent covalent inhibitor | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Liu, L, Li, J. | | Deposit date: | 2021-06-05 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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7FCQ
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7FCP
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6IEC
 | | Structure of RVFV Gn and human monoclonal antibody R17 | | Descriptor: | NSmGnGc, R17 H chain, R17 L chain | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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6IEA
 | | Structure of RVFV Gn and human monoclonal antibody R13 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, NSmGnGc, ... | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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6IEK
 | | Structure of RVFV Gn and human monoclonal antibody R12 | | Descriptor: | Heavy chain of Fab R12, Light chain of Fab R12, NSmGnGc | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-14 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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6IEB
 | | Structure of RVFV Gn and human monoclonal antibody R15 | | Descriptor: | NSmGnGc, R15 H chain, R15 L chain | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2.409 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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6IWI
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | MAGNESIUM ION, N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide, ZINC ION, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension.
J.Med.Chem., 62, 2019
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4YZW
 | | Crystal structure of AgPPO8 | | Descriptor: | AGAP004976-PA, COPPER (II) ION | | Authors: | Hu, Y. | | Deposit date: | 2015-03-25 | | Release date: | 2015-12-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structure of a prophenoloxidase (PPO) from Anopheles gambiae provides new insights into the mechanism of PPO activation.
Bmc Biol., 14, 2016
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8GXP
 | | Complex structure of RORgama with betulinic acid | | Descriptor: | Betulinic acid, Nuclear receptor ROR-gamma | | Authors: | Zhang, X.L, Xu, C, Bai, F. | | Deposit date: | 2022-09-20 | | Release date: | 2023-06-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery, structural optimization, and anti-tumor bioactivity evaluations of betulinic acid derivatives as a new type of ROR gamma antagonists.
Eur.J.Med.Chem., 257, 2023
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2BX4
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2BX3
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8HUR
 | | Crystal structure of SARS-Cov-2 main protease in complex with S217622 | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Zhou, X.L, Zhang, J, Li, J. | | Deposit date: | 2022-12-24 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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8HUU
 | | Crystal structure of HCoV-NL63 main protease with S217622 | | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Zeng, X.Y, Zhang, J, Li, J. | | Deposit date: | 2022-12-24 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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8HUW
 | | Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with S217622 | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Wang, J, Zhang, J, Li, J. | | Deposit date: | 2022-12-24 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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8HUS
 | | Crystal structure of SARS main protease in complex with S217622 | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, C, Zhang, J, Li, J. | | Deposit date: | 2022-12-24 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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8HUV
 | | Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with S217622 | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Zeng, P, Zhang, J, Li, J. | | Deposit date: | 2022-12-24 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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8HUX
 | | Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with S217622 | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Li, W.W, Zhang, J, Li, J. | | Deposit date: | 2022-12-24 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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8HUT
 | | Crystal structure of MERS main protease in complex with S217622 | | Descriptor: | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ORF1a | | Authors: | Lin, C, Zhang, J, Li, J. | | Deposit date: | 2022-12-24 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir.
Structure, 31, 2023
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7KXT
 | | Crystal structure of human EED | | Descriptor: | 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine, Polycomb protein EED, UNKNOWN ATOM OR ION | | Authors: | Zhu, L, Dong, A, Du, D, Liu, Y, Luo, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-04 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Development of Small-Molecule PRC2 Inhibitors Targeting EZH2-EED Interaction.
J.Med.Chem., 64, 2021
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6LT0
 | | cryo-EM structure of C9ORF72-SMCR8-WDR41 | | Descriptor: | Guanine nucleotide exchange C9orf72, Guanine nucleotide exchange protein SMCR8, WD repeat-containing protein 41 | | Authors: | Tang, D, Sheng, J, Xu, L, Zhan, X, Yan, C, Qi, S. | | Deposit date: | 2020-01-21 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structure of C9ORF72-SMCR8-WDR41 reveals the role as a GAP for Rab8a and Rab11a.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6M2Z
 | | Crystal structure of a formolase, BFD variant M3 from Pseudomonas putida | | Descriptor: | Benzoylformate decarboxylase, MAGNESIUM ION, THIAMINE DIPHOSPHATE | | Authors: | Wei, H.L, Liu, W.D, Li, T.Z, Zhu, L.L. | | Deposit date: | 2020-03-02 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Totally atom-economical synthesis of lactic acid from formaldehyde: combined bio-carboligation and chemo-rearrangement without the isolation of intermediate.
Green Chem, 22, 2020
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6M2Y
 | | Crystal structure of a formolase, BFD variant M6 from Pseudomonas putida | | Descriptor: | Benzoylformate decarboxylase, MAGNESIUM ION, THIAMINE DIPHOSPHATE | | Authors: | Wei, H.L, Liu, W.D, Li, T.Z, Zhu, L.L. | | Deposit date: | 2020-03-02 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Totally atom-economical synthesis of lactic acid from formaldehyde: combined bio-carboligation and chemo-rearrangement without the isolation of intermediate.
Green Chem, 22, 2020
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