8TK2
 
 | | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with 2-((2,4-difluorobenzyl)amino)-2-oxoacetic acid | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Dual specificity protein phosphatase 3, ... | | Authors: | Aleshin, A.E, Wu, J, Lambert, L.J, Cosford, N.D.P, Tautz, L. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) binding 2-((2,4-difluorobenzyl)amino)-2-oxoacetic acid
To Be Published
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8TK3
 | | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) having oxidized catalytic cysteine and complexed with 6-(difluoromethyl)pyrimidin-4-ol at two allosteric sites | | Descriptor: | 6-(difluoromethyl)pyrimidin-4-ol, DIMETHYL SULFOXIDE, Dual specificity protein phosphatase 3 | | Authors: | Aleshin, A.E, Wu, J, Lambert, L.J, Cosford, N.D.P, Tautz, L. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) having oxidized catalytic cysteine and complexed with 6-(difluoromethyl)pyrimidin-4-ol at two allosteric sites
To Be Published
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8TK4
 | | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with phosphate | | Descriptor: | Dual specificity protein phosphatase 3, PHOSPHATE ION | | Authors: | Aleshin, A.E, Wu, J, Lambert, L.J, Cosford, N.D.P, Tautz, L. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with phosphate
To Be Published
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8TK5
 | | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with HEPES | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Aleshin, A.E, Wu, J, Lambert, L.J, Cosford, N.D.P, Tautz, L. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment Screening Platform and Discovery of Novel Fragment Binders of the VHR Phosphatase, a Drug Target for Sepsis and Septic Shock
To Be Published
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8TK6
 | | HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) in apo form | | Descriptor: | Dual specificity protein phosphatase 3 | | Authors: | Aleshin, A.E, Wu, J, Lambert, L.J, Cosford, N.D.P, Tautz, L. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fragment Screening Platform and Discovery of Novel Fragment Binders of the VHR Phosphatase, a Drug Target for Sepsis and Septic Shock
To Be Published
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2VEO
 | | X-ray structure of Candida antarctica lipase A in its closed state. | | Descriptor: | GLYCEROL, LIPASE A, TETRAETHYLENE GLYCOL, ... | | Authors: | Ericsson, D.J, Kasrayan, A, Johansson, P, Bergfors, T, Sandstrom, A.G, Backvall, J.E, Mowbray, S.L. | | Deposit date: | 2007-10-25 | | Release date: | 2007-11-06 | | Last modified: | 2015-04-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-Ray Structure of Candida Antarctica Lipase a Shows a Novel Lid Structure and a Likely Mode of Interfacial Activation.
J.Mol.Biol., 376, 2008
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6NFO
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2XAR
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with IP6. | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, INOSITOL-PENTAKISPHOSPHATE 2-KINASE, ZINC ION | | Authors: | Gonzalez, B, Banos-Sanz, J.I, Villate, M, Brearley, C.A, Sanz-Aparicio, J. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase is a Distant Ipk Member with a Singular Inositide Binding Site for Axial 2-Oh Recognition.
Proc.Natl.Acad.Sci.USA, 107, 2010
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6NAO
 | | Discovery of a high affinity inhibitor of cGAS | | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | | Authors: | Hall, J. | | Deposit date: | 2018-12-06 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
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6NFG
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2VNC
 | | Crystal structure of Glycogen Debranching enzyme TreX from Sulfolobus solfataricus | | Descriptor: | GLYCOGEN OPERON PROTEIN GLGX | | Authors: | Song, H.-N, Yoon, S.-M, Cha, H, Park, K.-T, Woo, E.-J. | | Deposit date: | 2008-02-04 | | Release date: | 2008-07-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Insight Into the Bifunctional Mechanism of the Glycogen-Debranching Enzyme Trex from the Archaeon Sulfolobus Solfataricus.
J.Biol.Chem., 283, 2008
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2VUY
 | | Crystal structure of Glycogen Debranching exzyme TreX from Sulfolobus solfatarius | | Descriptor: | GLYCOGEN OPERON PROTEIN GLGX | | Authors: | Song, H.-N, Yoon, S.-M, Cha, H.-J, Park, K.-H, Woo, E.-J. | | Deposit date: | 2008-06-02 | | Release date: | 2008-07-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Insight Into the Bifunctional Mechanism of the Glycogen-Debranching Enzyme Trex from the Archaeon Sulfolobus Solfataricus.
J.Biol.Chem., 283, 2008
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6N9N
 | | Crystal structure of murine GSDMD | | Descriptor: | Gasdermin-D | | Authors: | Liu, Z, Wang, C, Yang, J, Xiao, T.S. | | Deposit date: | 2018-12-03 | | Release date: | 2019-06-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal Structures of the Full-Length Murine and Human Gasdermin D Reveal Mechanisms of Autoinhibition, Lipid Binding, and Oligomerization.
Immunity, 51, 2019
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6N9O
 | | Crystal structure of human GSDMD | | Descriptor: | Gasdermin-D | | Authors: | Liu, Z, Wang, C, Yang, J, Xiao, T.S. | | Deposit date: | 2018-12-03 | | Release date: | 2019-06-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal Structures of the Full-Length Murine and Human Gasdermin D Reveal Mechanisms of Autoinhibition, Lipid Binding, and Oligomerization.
Immunity, 51, 2019
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1D9N
 | | SOLUTION STRUCTURE OF THE METHYL-CPG-BINDING DOMAIN OF THE METHYLATION-DEPENDENT TRANSCRIPTIONAL REPRESSOR MBD1/PCM1 | | Descriptor: | METHYL-CPG-BINDING PROTEIN MBD1 | | Authors: | Ohki, I, Shimotake, N, Fujita, N, Nakao, M, Shirakawa, M. | | Deposit date: | 1999-10-28 | | Release date: | 2000-10-28 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the methyl-CpG-binding domain of the methylation-dependent transcriptional repressor MBD1.
EMBO J., 18, 1999
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1D6U
 | | CRYSTAL STRUCTURE OF E. COLI AMINE OXIDASE ANAEROBICALLY REDUCED WITH BETA-PHENYLETHYLAMINE | | Descriptor: | 2-PHENYLETHYLAMINE, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Wilmot, C.M, Hajdu, J, McPherson, M.J, Knowles, P.F, Phillips, S.E.V. | | Deposit date: | 1999-10-15 | | Release date: | 2000-02-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Visualization of dioxygen bound to copper during enzyme catalysis.
Science, 286, 1999
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6LLG
 | | Crystal Structure of Fagopyrum esculentum M UGT708C1 | | Descriptor: | BENZAMIDINE, SULFATE ION, UDP-glycosyltransferase 708C1 | | Authors: | Wang, X, Liu, M. | | Deposit date: | 2019-12-23 | | Release date: | 2020-09-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of theC-Glycosyltransferase UGT708C1 from Buckwheat Provide Insights into the Mechanism ofC-Glycosylation.
Plant Cell, 32, 2020
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6LYY
 | | Cryo-EM structure of the human MCT1/Basigin-2 complex in the presence of anti-cancer drug candidate AZD3965 in the outward-open conformation. | | Descriptor: | 3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione, Basigin, Monocarboxylate transporter 1 | | Authors: | Wang, N, Jiang, X, Zhang, S, Zhu, A, Yuan, Y, Lei, J, Yan, C. | | Deposit date: | 2020-02-16 | | Release date: | 2020-12-23 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of human monocarboxylate transporter 1 inhibition by anti-cancer drug candidates.
Cell, 184, 2021
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6LRC
 | | Human cGAS catalytic domain bound with the inhibitor PF-06928215 | | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xu, Y.C. | | Deposit date: | 2020-01-15 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.831 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRL
 | | Human cGAS catalytic domain bound with compound s2 | | Descriptor: | 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LLZ
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1D6Z
 | | CRYSTAL STRUCTURE OF THE AEROBICALLY FREEZE TRAPPED RATE-DETERMINING CATALYTIC INTERMEDIATE OF E. COLI COPPER-CONTAINING AMINE OXIDASE. | | Descriptor: | 2-PHENYLETHYLAMINE, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Wilmot, C.M, Hajdu, J, McPherson, M.J, Knowles, P.F, Phillips, S.E.V. | | Deposit date: | 1999-10-16 | | Release date: | 2000-02-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Visualization of dioxygen bound to copper during enzyme catalysis.
Science, 286, 1999
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6LRI
 | | Human cGAS catalytic domain bound with compound 17 | | Descriptor: | 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRE
 | | Human cGAS catalytic domain bound with compound 3 | | Descriptor: | 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRK
 | | Human cGAS catalytic domain bound with compound 40 | | Descriptor: | (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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