4W2R
 
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | Descriptor: | 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | Deposit date: | 2017-09-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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4UXL
 | | Structure of Human ROS1 Kinase Domain in Complex with PF-06463922 | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2014-08-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Pf-06463922 is a Potent and Selective Next-Generation Ros1/Alk Inhibitor Capable of Blocking Crizotinib-Resistant Ros1 Mutations.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5L2I
 | | The X-ray co-crystal structure of human CDK6 and Palbociclib. | | Descriptor: | 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Cyclin-dependent kinase 6 | | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | | Deposit date: | 2016-08-01 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
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5L2S
 | | The X-ray co-crystal structure of human CDK6 and Abemaciclib. | | Descriptor: | Cyclin-dependent kinase 6, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine | | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | | Deposit date: | 2016-08-02 | | Release date: | 2016-08-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
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5L2W
 | | The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib. | | Descriptor: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1, ... | | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | | Deposit date: | 2016-08-02 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
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5L2T
 | | The X-ray co-crystal structure of human CDK6 and Ribociclib. | | Descriptor: | 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Cyclin-dependent kinase 6 | | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | | Deposit date: | 2016-08-02 | | Release date: | 2016-08-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
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1Y29
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8JED
 | | Crystal structure of mRNA cap (guanine-N7) methyltransferase E12 subunit from monkeypox virus and discovery of its inhibitors | | Descriptor: | mRNA-capping enzyme regulatory subunit OPG124 | | Authors: | Wang, D, Zhao, R, Shu, W, Hu, W, Wang, M, Cao, J, Zhou, X. | | Deposit date: | 2023-05-15 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal structure of mRNA cap (guanine-N7) methyltransferase E12 subunit from monkeypox virus and discovery of its inhibitors.
Int.J.Biol.Macromol., 253, 2023
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4WXM
 | | FleQ REC domain from Pseudomonas aeruginosa PAO1 | | Descriptor: | Transcriptional regulator FleQ | | Authors: | Su, T, Liu, S, Gu, L. | | Deposit date: | 2014-11-14 | | Release date: | 2015-09-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The REC domain mediated dimerization is critical for FleQ from Pseudomonas aeruginosa to function as a c-di-GMP receptor and flagella gene regulator
J.Struct.Biol., 192, 2015
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4DDP
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2FEK
 | | Structure of a protein tyrosine phosphatase | | Descriptor: | Low molecular weight protein-tyrosine-phosphatase wzb | | Authors: | Lescop, E, Jin, C. | | Deposit date: | 2005-12-16 | | Release date: | 2006-05-09 | | Last modified: | 2022-03-09 | | Method: | SOLUTION NMR | | Cite: | The solution structure of Escherichia coli Wzb reveals a novel substrate recognition mechanism of prokaryotic low molecular weight protein-tyrosine phosphatases
J.Biol.Chem., 281, 2006
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4M5E
 | | Tse3 structure | | Descriptor: | CADMIUM ION, CALCIUM ION, GLYCEROL, ... | | Authors: | Qian, Y. | | Deposit date: | 2013-08-08 | | Release date: | 2014-04-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structural insights into the T6SS effector protein Tse3 and the Tse3-Tsi3 complex from Pseudomonas aeruginosa reveal a calcium-dependent membrane-binding mechanism
Mol.Microbiol., 92, 2014
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4M5F
 | | complex structure of Tse3-Tsi3 | | Descriptor: | CALCIUM ION, PHOSPHATE ION, Uncharacterized protein | | Authors: | Gu, L.C. | | Deposit date: | 2013-08-08 | | Release date: | 2014-04-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into the T6SS effector protein Tse3 and the Tse3-Tsi3 complex from Pseudomonas aeruginosa reveal a calcium-dependent membrane-binding mechanism
Mol.Microbiol., 92, 2014
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4N7S
 | | Crystal structure of Tse3-Tsi3 complex with Zinc ion | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Shang, G.J. | | Deposit date: | 2013-10-16 | | Release date: | 2014-04-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Structural insights into the T6SS effector protein Tse3 and the Tse3-Tsi3 complex from Pseudomonas aeruginosa reveal a calcium-dependent membrane-binding mechanism
Mol.Microbiol., 92, 2014
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4N88
 | | Crystal structure of Tse3-Tsi3 complex with calcium ion | | Descriptor: | CALCIUM ION, Uncharacterized protein | | Authors: | Shang, G.J. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural insights into the T6SS effector protein Tse3 and the Tse3-Tsi3 complex from Pseudomonas aeruginosa reveal a calcium-dependent membrane-binding mechanism
Mol.Microbiol., 92, 2014
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4N80
 | | Crystal structure of Tse3-Tsi3 complex | | Descriptor: | CALCIUM ION, Uncharacterized protein, ZINC ION | | Authors: | Shang, G.J. | | Deposit date: | 2013-10-16 | | Release date: | 2014-04-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the T6SS effector protein Tse3 and the Tse3-Tsi3 complex from Pseudomonas aeruginosa reveal a calcium-dependent membrane-binding mechanism
Mol.Microbiol., 92, 2014
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1NIX
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2PX9
 | | The intrinsic affinity between E2 and the Cys domain of E1 in Ubiquitin-like modifications | | Descriptor: | SUMO-activating enzyme subunit 2, SUMO-conjugating enzyme UBC9 | | Authors: | Wang, J.H, Hu, W.D, Cai, S, Lee, B, Song, J, Chen, Y. | | Deposit date: | 2007-05-14 | | Release date: | 2007-07-24 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | The intrinsic affinity between E2 and the Cys domain of E1 in ubiquitin-like modifications.
Mol.Cell, 27, 2007
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1MAG
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6O6L
 | | The Structure of EgtB(Cabther) in complex with Hercynine | | Descriptor: | EgtB (Cabther), FE (III) ION, N,N,N-trimethyl-histidine | | Authors: | Irani, S, Zhang, Y. | | Deposit date: | 2019-03-07 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of the Ergothioneine Sulfoxide Synthase fromCandidatus Chloracidobacterium thermophilumand Structure-Guided Engineering To Modulate Its Substrate Selectivity.
Acs Catalysis, 9, 2019
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6O6M
 | | The Structure of EgtB (Cabther) | | Descriptor: | EgtB (Cabther), FE (III) ION, GLYCEROL | | Authors: | Irani, S, Zhang, Y. | | Deposit date: | 2019-03-07 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.506 Å) | | Cite: | Crystal Structure of the Ergothioneine Sulfoxide Synthase fromCandidatus Chloracidobacterium thermophilumand Structure-Guided Engineering To Modulate Its Substrate Selectivity.
Acs Catalysis, 9, 2019
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7DW5
 | | Crystal structure of DUX4 HD1-HD2 domain complexed with ERG sites | | Descriptor: | BROMIDE ION, DNA (5'-D(P*CP*GP*AP*CP*TP*TP*GP*AP*TP*GP*AP*GP*AP*TP*TP*AP*GP*AP*CP*TP*G)-3'), Double homeobox protein 4-like protein 2 | | Authors: | Zhang, H, Cheng, N, Li, Z, Zhang, W, Dong, X, Huang, J, Meng, G. | | Deposit date: | 2021-01-15 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | DNA crosslinking and recombination-activating genes 1/2 (RAG1/2) are required for oncogenic splicing in acute lymphoblastic leukemia.
Cancer Commun (Lond), 41, 2021
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8XHU
 | | Crystal structure of Helicobacter pylori IspDF | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ... | | Authors: | Chen, X, Wu, D. | | Deposit date: | 2023-12-18 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes.
Int J Antimicrob Agents, 2024
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8XKF
 | | Crystal structure of Helicobacter pylori IspDF with substrate CTP | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ... | | Authors: | Chen, X, Wu, D. | | Deposit date: | 2023-12-23 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes.
Int J Antimicrob Agents, 2024
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8XKG
 | | Crystal structure of Acinetobacter baumannii IspD | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, GLYCEROL | | Authors: | Chen, X, Wu, D. | | Deposit date: | 2023-12-23 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes.
Int J Antimicrob Agents, 2024
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