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5LS6
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BU of 5ls6 by Molmil
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
2VI5
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BU of 2vi5 by Molmil
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
4XVC
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BU of 4xvc by Molmil
Crystal structure of an esterase from the bacterial hormone-sensitive lipase (HSL) family
Descriptor: Esterase E40, phenylmethanesulfonic acid
Authors:Zhang, Y, Li, P.
Deposit date:2015-01-27
Release date:2015-03-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Interdomain Hydrophobic Interactions Modulate the Thermostability of Microbial Esterases from the Hormone-Sensitive Lipase Family.
J.Biol.Chem., 290, 2015
6URG
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BU of 6urg by Molmil
Cryo-EM structure of human CPSF160-WDR33-CPSF30-CPSF100 PIM complex
Descriptor: Cleavage and polyadenylation specificity factor subunit 1, Cleavage and polyadenylation specificity factor subunit 2, Cleavage and polyadenylation specificity factor subunit 4, ...
Authors:Sun, Y, Zhang, Y, Walz, T, Tong, L.
Deposit date:2019-10-23
Release date:2019-11-27
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural Insights into the Human Pre-mRNA 3'-End Processing Machinery.
Mol.Cell, 77, 2020
6URO
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BU of 6uro by Molmil
Cryo-EM structure of human CPSF160-WDR33-CPSF30-PAS RNA-CstF77 complex
Descriptor: Cleavage and polyadenylation specificity factor subunit 1, Cleavage and polyadenylation specificity factor subunit 4, Cleavage stimulation factor subunit 3, ...
Authors:Sun, Y, Zhang, Y, Walz, T, Tong, L.
Deposit date:2019-10-23
Release date:2019-11-27
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structural Insights into the Human Pre-mRNA 3'-End Processing Machinery.
Mol.Cell, 77, 2020
3OG7
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BU of 3og7 by Molmil
B-Raf Kinase V600E oncogenic mutant in complex with PLX4032
Descriptor: AKAP9-BRAF fusion protein, N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
Authors:Zhang, Y, Zhang, K.Y, Zhang, C.
Deposit date:2010-08-16
Release date:2010-09-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma.
Nature, 467, 2010
1FTA
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BU of 1fta by Molmil
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
6LCY
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BU of 6lcy by Molmil
Crystal structure of Synaptotagmin-7 C2B in complex with IP6
Descriptor: INOSITOL HEXAKISPHOSPHATE, Synaptotagmin-7
Authors:Zhang, Y, Zhang, X, Rao, F, Wang, C.
Deposit date:2019-11-20
Release date:2021-03-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.301 Å)
Cite:5-IP 7 is a GPCR messenger mediating neural control of synaptotagmin-dependent insulin exocytosis and glucose homeostasis.
Nat Metab, 3, 2021
5COI
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BU of 5coi by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid, Bromodomain-containing protein 4
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-20
Release date:2016-01-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.62 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
5CP5
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BU of 5cp5 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: 1,2-ETHANEDIOL, 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide, Bromodomain-containing protein 4, ...
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-21
Release date:2016-01-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.79 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
5CPE
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BU of 5cpe by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-21
Release date:2016-01-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.62 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
5CS8
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BU of 5cs8 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ...
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 (1.62 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
5D0C
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BU of 5d0c by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ...
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-08-03
Release date:2016-01-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.49 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
5CTL
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BU of 5ctl by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: Bromodomain-containing protein 4, N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-24
Release date:2016-01-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.51 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
5CQT
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BU of 5cqt by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: Bromodomain-containing protein 4, N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-22
Release date:2016-01-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.6 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
5CRM
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BU of 5crm by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-23
Release date:2016-01-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.99 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
5CY9
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BU of 5cy9 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ...
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-30
Release date:2016-01-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.55 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
5CRZ
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BU of 5crz by Molmil
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
5E18
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BU of 5e18 by Molmil
T. thermophilus transcription initiation complex having a YYY discriminator sequence and a nontemplate-strand length corresponding to TSS selection at position 8 (RPo-CCC-8)
Descriptor: DNA (28-MER), DNA (5'-D(*CP*CP*T*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*GP*AP*GP*GP*G)-3'), DNA-directed RNA polymerase subunit alpha, ...
Authors:Zhang, Y, Ebright, R.H.
Deposit date:2015-09-29
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Multiplexed protein-DNA cross-linking: Scrunching in transcription start site selection.
Science, 351, 2016
8E4V
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BU of 8e4v by Molmil
Solution structure of the WH domain of MORF
Descriptor: Isoform 3 of Histone acetyltransferase KAT6B
Authors:Zhang, Y, Kutateladze, T.G.
Deposit date:2022-08-19
Release date:2023-05-10
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:MORF and MOZ acetyltransferases target unmethylated CpG islands through the winged helix domain.
Nat Commun, 14, 2023
4F6V
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BU of 4f6v by Molmil
Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1034, mg2+ and fmp.
Descriptor: (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate, 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid, Dehydrosqualene synthase, ...
Authors:Lin, F.-Y, Zhang, Y, Liu, Y.-L, Oldfield, E.
Deposit date:2012-05-15
Release date:2012-06-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.
ACS Med Chem Lett, 3, 2012
4F6X
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BU of 4f6x by Molmil
Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1112
Descriptor: 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid, D(-)-TARTARIC ACID, Dehydrosqualene synthase, ...
Authors:Lin, F.-Y, Zhang, Y, Liu, Y.-L, Oldfield, E.
Deposit date:2012-05-15
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.
ACS Med Chem Lett, 3, 2012
7Q83
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BU of 7q83 by Molmil
Crystal structure of S. cerevisiae Sso2 in complex with the pleckstrin homology domain of Sec3
Descriptor: Exocyst complex component SEC3, Protein SSO2
Authors:Zhang, Y, Dong, G.
Deposit date:2021-11-09
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Double NPY motifs at the N-terminus of the yeast t-SNARE Sso2 synergistically bind Sec3 to promote membrane fusion.
Elife, 11, 2022
4R7H
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BU of 4r7h by Molmil
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
4RT7
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BU of 4rt7 by Molmil
Crystal Structure of FLT3 with a small molecule inhibitor
Descriptor: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea, Receptor-type tyrosine-protein kinase FLT3
Authors:Zhang, Y, Zhang, C.
Deposit date:2014-11-13
Release date:2015-04-22
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Characterizing and Overriding the Structural Mechanism of the Quizartinib-Resistant FLT3 "Gatekeeper" F691L Mutation with PLX3397.
Cancer Discov, 5, 2015

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