5XFF
 
 | | Crystal structure of LY2874455 in complex of FGFR4 gatekeeper mutation (V550L) | | Descriptor: | 2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol, Fibroblast growth factor receptor 4 | | Authors: | Wu, D, Chen, Y. | | Deposit date: | 2017-04-10 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | LY2874455 potently inhibits FGFR gatekeeper mutants and overcomes mutation-based resistance.
Chem. Commun. (Camb.), 54, 2018
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8K4C
 | | Crystal structure of PDE4D complexed with ethaverine hydrochloride | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K4H
 | | Crystal structure of PDE4D complexed with benzbromarone | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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1BYW
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5Z2H
 | | Structure of Dictyostelium discoideum mitochondrial calcium uniporter N-terminal domain(DdMCU-NTD) | | Descriptor: | Dictyostelium discoideum mitochondrial calcium uniporter | | Authors: | Yuan, Y, Wen, M, Chou, J.J, Li, D, Bo, O. | | Deposit date: | 2018-01-02 | | Release date: | 2019-01-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.674 Å) | | Cite: | Structural Characterization of the N-Terminal Domain of theDictyostelium discoideumMitochondrial Calcium Uniporter.
Acs Omega, 5, 2020
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6UVU
 | | Crystal structure of the AntR antimony-specific transcriptional repressor | | Descriptor: | ArsR family transcriptional regulator | | Authors: | Thiruselvam, V, Banumathi, S, Palani, K, Manohar, R, Rosen, B.P. | | Deposit date: | 2019-11-04 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Functional and structural characterization of AntR, an Sb(III) responsive transcriptional repressor.
Mol.Microbiol., 116, 2021
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5Z2I
 | | Structure of Dictyostelium discoideum mitochondrial calcium uniporter N-ternimal domain (Se-DdMCU-NTD) | | Descriptor: | Dictyostelium discoideum mitochondrial calcium uniporter | | Authors: | Yuan, Y, Wen, M, Chou, J, Li, D, Bo, O. | | Deposit date: | 2018-01-02 | | Release date: | 2019-01-02 | | Last modified: | 2020-07-15 | | Method: | X-RAY DIFFRACTION (2.141 Å) | | Cite: | Structural Characterization of the N-Terminal Domain of theDictyostelium discoideumMitochondrial Calcium Uniporter.
Acs Omega, 5, 2020
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2R2O
 | | Crystal structure of the effector domain of human Plexin B1 | | Descriptor: | Plexin-B1, UNKNOWN ATOM OR ION | | Authors: | Tong, Y, Tempel, W, Shen, L, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-08-27 | | Release date: | 2007-09-04 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Binding of Rac1, Rnd1, and RhoD to a novel Rho GTPase interaction motif destabilizes dimerization of the plexin-B1 effector domain.
J.Biol.Chem., 282, 2007
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6P86
 | | E.coli LpxD in complex with compound 4.1 | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P88
 | | E.coli LpxD in complex with compound 6 | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P9S
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 7 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P85
 | | E.coli LpxD in complex with compound 3 | | Descriptor: | 1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P9Q
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 2 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P89
 | | E.coli LpxD in complex with compound 7 | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P87
 | | E.coli LpxD in complex with compound 5 | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P8B
 | | E.coli LpxD in complex with peptide FITC-RJPXD33 | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, FITC-RJPXD33, MAGNESIUM ION, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P84
 | | E.coli LpxD in complex with compound 2o | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P9R
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9P
 | | E.coli LpxA in complex with Compound 1 | | Descriptor: | 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P8A
 | | E.coli LpxD in complex with compound 8.1 | | Descriptor: | 2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P83
 | | E.coli LpxD in complex with compound 1o | | Descriptor: | 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P9T
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 8 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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8IMF
 | | Human cGAS catalytic domain bound with baicalein | | Descriptor: | 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xu, Y.C. | | Deposit date: | 2023-03-06 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of novel cGAS inhibitors based on natural flavonoids.
Bioorg.Chem., 140, 2023
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8IME
 | | Human cGAS catalytic domain bound with baicalin | | Descriptor: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xu, Y.C. | | Deposit date: | 2023-03-06 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Discovery of novel cGAS inhibitors based on natural flavonoids.
Bioorg.Chem., 140, 2023
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2JPH
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