8H3D
| Structure of apo SARS-CoV-2 spike protein with one RBD up | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin | Authors: | Meng, F, Wang, Q, Xie, Y, Ni, X, Huang, N. | Deposit date: | 2022-10-08 | Release date: | 2023-03-22 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | In Silico Discovery of Small Molecule Modulators Targeting the Achilles' Heel of SARS-CoV-2 Spike Protein. Acs Cent.Sci., 9, 2023
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5XYY
| The structure of p38 alpha in complex with a triazol inhibitor | Descriptor: | 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol, Mitogen-activated protein kinase 14 | Authors: | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Li, L, Qi, X.B, Huang, N. | Deposit date: | 2017-07-11 | Release date: | 2018-01-17 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem., 60, 2017
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6AEJ
| Crystal structure of human FTO in complex with small-molecule inhibitors | Descriptor: | (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | Deposit date: | 2018-08-05 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1. Sci Transl Med, 11, 2019
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6AK4
| Crystal structure of human FTO in complex with small-molecule inhibitors | Descriptor: | (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | Deposit date: | 2018-08-30 | Release date: | 2019-07-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1. Sci Transl Med, 11, 2019
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1SKM
| HhaI methyltransferase in complex with DNA containing an abasic south carbocyclic sugar at its target site | Descriptor: | 5'-D(*T*GP*TP*CP*AP*GP*(HCX)P*GP*CP*AP*TP*GP*G)-3', 5'-D(*TP*CP*CP*AP*TP*GP*CP*GP*CP*TP*GP*AP*C)-3', Modification methylase HhaI, ... | Authors: | Horton, J.R, Ratner, G, Banavali, N, Huang, N, Marquez, V.E, MacKerell, A.D, Cheng, X. | Deposit date: | 2004-03-05 | Release date: | 2004-08-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Caught in the act: visualization of an intermediate in the DNA base-flipping pathway induced by HhaI methyltransferase Nucleic Acids Res., 32, 2004
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5WS0
| Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | Descriptor: | 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor To Be Published
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5WRQ
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-03 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5WS1
| Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | Descriptor: | 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor To Be Published
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5WTC
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-11 | Release date: | 2017-01-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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2Z8O
| Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | 27.5 kDa virulence protein, L(+)-TARTARIC ACID | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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5XYZ
| The structure of human BTK kinase domain in complex with a covalent inhibitor | Descriptor: | N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide, Tyrosine-protein kinase BTK | Authors: | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Xie, Y.T, Li, L, Qi, X.B, Huang, N. | Deposit date: | 2017-07-11 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem., 60, 2017
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5KPP
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-11-30 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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2Z8P
| Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | (GLY)(GLU)(ALA)(TPO)(VAL)(PTR)(ALA), 27.5 kDa virulence protein | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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5XYX
| The structure of p38 alpha in complex with a triazol inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine | Authors: | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Li, L, Qi, X.B, Huang, N. | Deposit date: | 2017-07-11 | Release date: | 2018-01-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem., 60, 2017
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5KPO
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5KPQ
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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2Z8N
| Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | 27.5 kDa virulence protein, SULFATE ION | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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5KPN
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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2Z8M
| Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | 27.5 kDa virulence protein | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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4RC2
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4RC4
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4RBL
| Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives | Descriptor: | 1,4,5,8-tetrahydroxyanthracene-9,10-dione, Serine/threonine-protein kinase pim-1 | Authors: | Zhang, W, Wan, X, Huang, N. | Deposit date: | 2014-09-12 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives To be Published, 2014
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4RC3
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5WRY
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5WRZ
| Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor | Descriptor: | 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor To Be Published
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