5CRZ
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-23 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5XS9
 | | Crystal structure of Mycobacterium smegmatis BioQ | | Descriptor: | TetR family transcriptional regulator | | Authors: | Zhang, Y, Ji, Q, Feng, Y. | | Deposit date: | 2017-06-13 | | Release date: | 2018-06-27 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural analysis of BioQ suggests a distinct regulatory mechanism for biotin, a nutritional virulence factor in Mycobacterium
To Be Published
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5X87
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3CIV
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1FTA
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE, 1-PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH THE ALLOSTERIC INHIBITOR AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Lipscomb, W.N. | | Deposit date: | 1993-09-27 | | Release date: | 1995-11-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The allosteric site of human liver fructose-1,6-bisphosphatase. Analysis of six AMP site mutants based on the crystal structure.
J.Biol.Chem., 269, 1994
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5E18
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5HMC
 | | Crystal structure of S. sahachiroi AziG complexed with 5-methyl naphthoic acid | | Descriptor: | 5-methylnaphthalene-1-carboxylic acid, Azi13, SULFATE ION | | Authors: | Zhang, Y, Erb, M.S, Ealick, S.E. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Polyketide Ring Expansion Mediated by a Thioesterase, Chain Elongation and Cyclization Domain, in Azinomycin Biosynthesis: Characterization of AziB and AziG.
Biochemistry, 55, 2016
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7KHK
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7KHJ
 | | Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX8512 in the DFG-in state | | Descriptor: | 2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, Mast/stem cell growth factor receptor Kit | | Authors: | Zhang, Y. | | Deposit date: | 2020-10-21 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Association of Combination of Conformation-Specific KIT Inhibitors With Clinical Benefit in Patients With Refractory Gastrointestinal Stromal Tumors: A Phase 1b/2a Nonrandomized Clinical Trial.
Jama Oncol, 7, 2021
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7KHG
 | | Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX3397 | | Descriptor: | 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine, Mast/stem cell growth factor receptor Kit | | Authors: | Zhang, Y. | | Deposit date: | 2020-10-21 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Association of Combination of Conformation-Specific KIT Inhibitors With Clinical Benefit in Patients With Refractory Gastrointestinal Stromal Tumors: A Phase 1b/2a Nonrandomized Clinical Trial.
Jama Oncol, 7, 2021
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5E17
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5D4C
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2QCX
 | | Crystal structure of Bacillus subtilis TenA Y112F mutant complexed with formyl aminomethyl pyrimidine | | Descriptor: | N-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-N-(2-HYDROXYETHYL)FORMAMIDE, Transcriptional activator tenA | | Authors: | Zhang, Y, Jenkins, A.L, Begley, T.P, Ealick, S.E. | | Deposit date: | 2007-06-19 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mutagenesis studies on TenA: A thiamin salvage enzyme from Bacillus subtilis
Bioorg.Chem., 36, 2008
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5D4D
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5D4E
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2Q5A
 | | human Pin1 bound to L-PEPTIDE | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE, Five residue peptide, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Noel, J.P, Zhang, Y. | | Deposit date: | 2007-05-31 | | Release date: | 2007-06-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis for high-affinity peptide inhibition of human Pin1.
Acs Chem.Biol., 2, 2007
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5LS6
 | | Structure of Human Polycomb Repressive Complex 2 (PRC2) with inhibitor | | Descriptor: | 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide, Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2, Jarid2 K116me3, ... | | Authors: | Zhang, Y, Justin, N, Chen, S, Wilson, J, Gamblin, S. | | Deposit date: | 2016-08-22 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.47 Å) | | Cite: | Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, Suitable for Phase I Clinical Trials for B-Cell Lymphomas.
J. Med. Chem., 59, 2016
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7F7G
 | | a linear Peptide Inhibitors in complex with GK domain | | Descriptor: | DLG4 GK domain, UNK-ARG-ILE-ARG-ARG-ASP-GLU-TYR-LEU-LYS-ALA-ILE-GLN-UNK | | Authors: | Shang, Y, Huang, X, Li, X, Zhang, M. | | Deposit date: | 2021-06-29 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.446 Å) | | Cite: | Entropy of stapled peptide inhibitors in free state is the major contributor to the improvement of binding affinity with the GK domain.
Rsc Chem Biol, 2, 2021
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2VI5
 | | LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO N-6-(ribitylamino)pyrimidine-2,4(1H,3H)-dione-5-yl-propionamide | | Descriptor: | 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, PHOSPHATE ION, ... | | Authors: | Morgunova, E, Zhang, Y, Jin, G, Illarionov, B, Bacher, A, Fischer, M, Cushman, M, Ladenstein, R. | | Deposit date: | 2007-11-27 | | Release date: | 2008-04-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A New Series of N-[2,4-Dioxo-6-D-Ribitylamino-1,2, 3,4-Tetrahydropyrimidin-5-Yl]Oxalamic Acid Derivatives as Inhibitors of Lumazine Syntase and Riboflavin Synthase: Design, Synthesis, Biochemical Evaluation, Crystallography and Mechanistic Implications.
J.Org.Chem., 73, 2008
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4R7H
 | | Crystal structure of FMS KINASE domain with a small molecular inhibitor, PLX3397 | | Descriptor: | 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine, Macrophage colony-stimulating factor 1 receptor | | Authors: | Zhang, Y, Zhang, K, Zhang, C. | | Deposit date: | 2014-08-27 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8001 Å) | | Cite: | Structure-Guided Blockade of CSF1R Kinase in Tenosynovial Giant-Cell Tumor.
N Engl J Med, 373, 2015
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5WAN
 | | Crystal Structure of a flavoenzyme RutA in the pyrimidine catabolic pathway | | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Pyrimidine monooxygenase RutA, ... | | Authors: | Zhang, Y, Mukherjee, T, Abdelwahed, S, Begley, T.P, Ealick, S.E. | | Deposit date: | 2017-06-26 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Catalysis of a flavoenzyme-mediated amide hydrolysis.
J. Am. Chem. Soc., 132, 2010
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5HYN
 | | Structure of Human Polycomb Repressive Complex 2 (PRC2) with oncogenic histone H3K27M peptide | | Descriptor: | H3K27M, Histone-lysine N-methyltransferase EZH2, JARID2 K116me3, ... | | Authors: | Zhang, Y, Justin, N, Wilson, J.R, Gamblin, S.J. | | Deposit date: | 2016-02-01 | | Release date: | 2016-05-11 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural basis of oncogenic histone H3K27M inhibition of human polycomb repressive complex 2.
Nat Commun, 7, 2016
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5X21
 | | Crystal structure of Thermus thermophilus transcription initiation complex with GpA and pseudouridimycin (PUM) | | Descriptor: | (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Zhang, Y, Ebright, R. | | Deposit date: | 2017-01-29 | | Release date: | 2017-07-05 | | Last modified: | 2022-10-12 | | Method: | X-RAY DIFFRACTION (3.323 Å) | | Cite: | Antibacterial Nucleoside-Analog Inhibitor of Bacterial RNA Polymerase.
Cell, 169, 2017
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5X22
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5WVM
 | | Crystal structure of baeS cocrystallized with 2 mM indole | | Descriptor: | Maltose-binding periplasmic protein,Two-component system sensor kinase, SULFATE ION | | Authors: | Wang, W, Zhang, Y, Rang, T, Xu, D. | | Deposit date: | 2016-12-26 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the sensor domain of BaeS from Serratia marcescens FS14
Proteins, 85, 2017
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