8HXA
 
 | | Cryo-EM structure of MPXV M2 in complex with human B7.1 | | Descriptor: | NFkB inhibitor, T-lymphocyte activation antigen CD80 | | Authors: | Wang, Y, Yang, S, Zhao, H, Deng, Z. | | Deposit date: | 2023-01-04 | | Release date: | 2023-08-30 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Structural and functional insights into the modulation of T cell costimulation by monkeypox virus protein M2.
Nat Commun, 14, 2023
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8HXC
 | | Cryo-EM structure of MPXV M2 heptamer in complex with human B7.2 | | Descriptor: | NFkB inhibitor, T-lymphocyte activation antigen CD86 | | Authors: | Wang, Y, Yang, S, Zhao, H, Deng, Z. | | Deposit date: | 2023-01-04 | | Release date: | 2023-08-30 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Structural and functional insights into the modulation of T cell costimulation by monkeypox virus protein M2.
Nat Commun, 14, 2023
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2KSG
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3UUO
 | | The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia | | Descriptor: | 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ho, G.D, Yang, S, Smotryski, J, Bercovici, A, Nechuta, T, Smith, E.M, McElroy, W, Tan, Z, Tulshian, D, Mckittrick, B, Greenlee, W.J, Hruza, A, Xiao, L, Rindgen, D, Guzzi, M, Zhang, X, Bleickardt, C, Mullins, D, Hodgson, R. | | Deposit date: | 2011-11-28 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
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2M35
 | | NMR study of k-Ssm1a | | Descriptor: | k-Ssm1a | | Authors: | King, G.F, Undheim, E.A, Mobli, M, Yang, S, Rong, M, Lai, R. | | Deposit date: | 2013-01-09 | | Release date: | 2014-01-15 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR study of k-Ssm1a
To be Published
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2MVA
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7XMK
 | | Crystal structure of human RIPK1 kinase domain in complex with compound SKLB923 | | Descriptor: | 5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Zhang, L, Wang, Y, Li, Y, Yang, S. | | Deposit date: | 2022-04-26 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.376 Å) | | Cite: | From Hit to Lead: Structure-Based Optimization of Novel Selective Inhibitors of Receptor-Interacting Protein Kinase 1 (RIPK1) for the Treatment of Inflammatory Diseases.
J.Med.Chem., 67, 2024
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5XC2
 | | Crystal structure of GH family 81 beta-1,3-glucanase from Rhizomucr miehei complexed with laminarihexaose | | Descriptor: | Endo-beta-1,3-glucanase, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, ... | | Authors: | Qin, Z, Yang, S, Peng, Z, Yan, Q, Jiang, Z. | | Deposit date: | 2017-03-22 | | Release date: | 2018-03-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Catalytic mechanism of glycoside hydrolase family 81 beta-1,3-glucanase
To Be Published
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7YDX
 | | Crystal structure of human RIPK1 kinase domain in complex with compound RI-962 | | Descriptor: | 1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Zhang, L, Wang, Y, Li, Y, Wu, C, Luo, X, Wang, T, Lei, J, Yang, S. | | Deposit date: | 2022-07-04 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.642 Å) | | Cite: | Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
Nat Commun, 13, 2022
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6IMC
 | | Crystal Structure of ALKBH1 in complex with Mn(II) and N-Oxalylglycine | | Descriptor: | MANGANESE (II) ION, N-OXALYLGLYCINE, Nucleic acid dioxygenase ALKBH1 | | Authors: | Zhang, M, Yang, S, Zhao, W, Li, H. | | Deposit date: | 2018-10-22 | | Release date: | 2020-01-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Mammalian ALKBH1 serves as an N6-mA demethylase of unpairing DNA.
Cell Res., 30, 2020
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6IMA
 | | Crystal Structure of ALKBH1 without alpha-1 (N37-C369) | | Descriptor: | CITRIC ACID, Nucleic acid dioxygenase ALKBH1 | | Authors: | Zhang, M, Yang, S, Zhao, W, Li, H. | | Deposit date: | 2018-10-22 | | Release date: | 2020-01-22 | | Last modified: | 2020-04-08 | | Method: | X-RAY DIFFRACTION (2.593 Å) | | Cite: | Mammalian ALKBH1 serves as an N6-mA demethylase of unpairing DNA.
Cell Res., 30, 2020
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7VUX
 | | Complex structure of PD1 and 609A-Fab | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Huang, H, Zhu, Z, Zhao, J, Jiang, L, Yang, H, Deng, L, Meng, X, Ding, J, Yang, S, Zhao, L, Xu, W, Wang, X. | | Deposit date: | 2021-11-04 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A strategy for the efficient construction of anti-PD1-based bispecific antibodies with desired IgG-like properties.
Mabs, 14, 2022
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7C7B
 | | Crystal structure of human TRAP1 with SJT009 | | Descriptor: | 2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol, Heat shock protein 75 kDa, mitochondrial | | Authors: | Kim, D, Yang, S, Yoon, N.G, Park, E, Kim, S.Y, Kang, B.H, Lee, C, Kang, S. | | Deposit date: | 2020-05-24 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity.
Acs Med.Chem.Lett., 12, 2021
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7C7C
 | | Crystal structure of human TRAP1 with SJT104 | | Descriptor: | 2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol, Heat shock protein 75 kDa, mitochondrial | | Authors: | Kim, D, Yang, S, Yoon, N.G, Park, E, Kim, S.Y, Kang, B.H, Lee, C, Kang, S. | | Deposit date: | 2020-05-24 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity.
Acs Med.Chem.Lett., 12, 2021
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8OTD
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8OTH
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8OT6
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8OTJ
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8OTF
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8OT9
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8OTC
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8OTG
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8OTE
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7C9N
 | | Crystal structure of SETDB1 tudor domain in complexed with Compound 1. | | Descriptor: | 3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one, Histone-lysine N-methyltransferase SETDB1 | | Authors: | Guo, Y, Xiong, L, Mao, X, Yang, S. | | Deposit date: | 2020-06-06 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.472 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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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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