4HXM
 
 | | Brd4 Bromodomain 1 complex with N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE inhibitor | | Descriptor: | Bromodomain-containing protein 4, N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide | | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | Deposit date: | 2012-11-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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4HXL
 | | Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor | | Descriptor: | 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide, Bromodomain-containing protein 4 | | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | Deposit date: | 2012-11-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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4J3J
 | | Crystal Structure of DPP-IV with Compound C3 | | Descriptor: | Dipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide | | Authors: | Xiong, B, Zhu, L.R, Chen, D.Q, Zhao, Y.L, Jiang, F, Shen, J.K. | | Deposit date: | 2013-02-05 | | Release date: | 2014-02-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors
Chemmedchem, 8, 2013
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5JSG
 | | Crystal structure of Spindlin1 bound to compound EML405 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ... | | Authors: | Su, X, Li, H. | | Deposit date: | 2016-05-08 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
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5JSJ
 | | Crystal structure of Spindlin1 bound to compound EML631 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ... | | Authors: | Su, X, Li, H. | | Deposit date: | 2016-05-08 | | Release date: | 2017-05-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.348 Å) | | Cite: | Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
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8X43
 | | human KCNQ2-CaM-Ebio1-S1 complex in the presence of PIP2 | | Descriptor: | Calmodulin-1, N-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | | Authors: | Ma, D, Guo, J. | | Deposit date: | 2023-11-15 | | Release date: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A small-molecule activation mechanism that directly opens the KCNQ2 channel.
Nat.Chem.Biol., 2024
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6IZQ
 | | PRMT4 bound with a bicyclic compound | | Descriptor: | (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol, Histone-arginine methyltransferase CARM1 | | Authors: | Xiong, B, Cao, D.Y, Guo, Z.H, Li, Y.L, Li, J, Huang, X, Shen, J.K. | | Deposit date: | 2018-12-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Design and Synthesis of Potent, Selective Inhibitors of Protein Arginine Methyltransferase 4 against Acute Myeloid Leukemia.
J.Med.Chem., 62, 2019
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7TAI
 | | Structure of STEAP2 in complex with ligands | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHOLESTEROL, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Wang, L, Chen, K.H, Zhou, M. | | Deposit date: | 2021-12-20 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Mechanism of stepwise electron transfer in six-transmembrane epithelial antigen of the prostate (STEAP) 1 and 2.
Elife, 12, 2023
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7TTI
 | | Human KCC1 bound with VU0463271 In an outward-open state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide, Solute carrier family 12 member 4 | | Authors: | Zhao, Y.X, Cao, E.H. | | Deposit date: | 2022-02-01 | | Release date: | 2022-06-29 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7TTH
 | | Human potassium-chloride cotransporter 1 in inward-open state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, POTASSIUM ION, Solute carrier family 12 member 4 | | Authors: | Zhao, Y.X, Cao, E.H. | | Deposit date: | 2022-02-01 | | Release date: | 2022-06-29 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7TWD
 | | Structure of AAGAB C-terminal dimerization domain | | Descriptor: | Alpha- and gamma-adaptin-binding protein p34, PHOSPHATE ION | | Authors: | Tian, Y, Yin, Q. | | Deposit date: | 2022-02-07 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Oligomer-to-monomer transition underlies the chaperone function of AAGAB in AP1/AP2 assembly.
Proc.Natl.Acad.Sci.USA, 120, 2023
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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3HHU
 | | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | | Descriptor: | Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2009-05-17 | | Release date: | 2009-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Potent triazolothione inhibitor of heat-shock protein-90.
Chem.Biol.Drug Des., 74, 2009
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6YMV
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6YMW
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4IA0
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Ren, J, Chen, T, Xu, Y. | | Deposit date: | 2012-12-05 | | Release date: | 2014-01-01 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
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4I9Z
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T, Xu, Y. | | Deposit date: | 2012-12-05 | | Release date: | 2014-01-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
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5J3F
 | | NMR solution structure of [Rp, Rp]-PT dsDNA | | Descriptor: | DNA (5'-D(*CP*GP*(RSG)P*CP*CP*GP*CP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*GP*CP*GP*(RSG)P*CP*CP*G)-3') | | Authors: | Lan, W, Hu, Z, Cao, C. | | Deposit date: | 2016-03-30 | | Release date: | 2016-11-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural investigation into physiological DNA phosphorothioate modification
Sci Rep, 6, 2016
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5J3G
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5J3I
 | | NMR solution structure of [Sp, Sp]-PT dsDNA | | Descriptor: | DNA (5'-D(*CP*GP*(SSG)P*CP*CP*GP*CP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*GP*CP*GP*(SSG)P*CP*CP*G)-3') | | Authors: | Lan, W, Hu, Z, Cao, C. | | Deposit date: | 2016-03-30 | | Release date: | 2016-11-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural investigation into physiological DNA phosphorothioate modification
Sci Rep, 6, 2016
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5JYK
 | | Deg9 crystal under 289K | | Descriptor: | GLYCEROL, Protease Do-like 9 | | Authors: | Ouyang, M, Zhang, L.X. | | Deposit date: | 2016-05-14 | | Release date: | 2017-05-31 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.297 Å) | | Cite: | The crystal structure of Deg9 reveals a novel octameric-type HtrA protease
Nat Plants, 3, 2017
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6AFR
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol | | Descriptor: | 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol, Bromodomain-containing protein 4 | | Authors: | Xing, J, Zhang, R.K, Zheng, M.Y, Luo, C, Jiang, X.R. | | Deposit date: | 2018-08-08 | | Release date: | 2018-12-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors
Eur J Med Chem, 163, 2018
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5YOV
 | | Crystal structure of BRD4-BD1 bound with hjp126 | | Descriptor: | (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide, Bromodomain-containing protein 4 | | Authors: | Xiong, B, Hu, J, Li, Y, Cao, D. | | Deposit date: | 2017-10-31 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups.
Eur.J.Med.Chem., 150, 2018
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5Z0S
 | | Crystal structure of FGFR1 kinase domain in complex with a novel inhibitor | | Descriptor: | 1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine, Fibroblast growth factor receptor 1 | | Authors: | Liu, Q, Xu, Y. | | Deposit date: | 2017-12-20 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Discovery of a Series of 5H-Pyrrolo[2,3-b]pyrazine FGFR Kinase Inhibitors
Molecules, 23, 2018
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