4XDO
 
 | | Crystal structure of human KDM4C catalytic domain with OGA | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Lysine-specific demethylase 4C, ... | | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-19 | | Release date: | 2015-03-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening.
J Biomol Screen, 20, 2015
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6LRI
 | | Human cGAS catalytic domain bound with compound 17 | | Descriptor: | 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRE
 | | Human cGAS catalytic domain bound with compound 3 | | Descriptor: | 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRK
 | | Human cGAS catalytic domain bound with compound 40 | | Descriptor: | (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRC
 | | Human cGAS catalytic domain bound with the inhibitor PF-06928215 | | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xu, Y.C. | | Deposit date: | 2020-01-15 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.831 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRL
 | | Human cGAS catalytic domain bound with compound s2 | | Descriptor: | 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRJ
 | | Human cGAS catalytic domain bound with compound 23 | | Descriptor: | 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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8FVZ
 | | PiPT Y150A | | Descriptor: | CITRATE ANION, PHOSPHATE ION, Phosphate transporter | | Authors: | Gupta, M, Finer-Moore, J, Stroud, R.M. | | Deposit date: | 2023-01-20 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Roles of PiPT residues in phosphate binding and transport tested by mutagenesis
To be published
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7TXE
 | | Plasmodium falciparum Cyt c2 DSD | | Descriptor: | Cytochrome c2, HEME C | | Authors: | Hill, C.P, Wienkers, H.J, Whitby, F.G. | | Deposit date: | 2022-02-08 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Direct tests of cytochrome c and c1 functions in the electron transport chain of malaria parasites
Proc Natl Acad Sci U S A, 120, 2023
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7U2V
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6Z0D
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6YFW
 | | TGT H333F mutant crystallised at pH 8.5 | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-26 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
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6YFX
 | | TGT Y330F mutant crystallised at pH 5.5 | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-26 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
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6YRY
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6YGK
 | | TGT Y330F mutant crystallised at pH 8.5 | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
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9C83
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | Descriptor: | AmpC Beta-lactamase, N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide | | Authors: | Liu, F, Shoichet, B.K. | | Deposit date: | 2024-06-11 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
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9C6P
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | Descriptor: | 3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide, AmpC Beta-lactamase | | Authors: | Liu, F, Shoichet, B.K. | | Deposit date: | 2024-06-08 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.663 Å) | | Cite: | Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
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9C81
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | Descriptor: | (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid, AmpC Beta-lactamase | | Authors: | Liu, F, Shoichet, B.K, Bassim, V. | | Deposit date: | 2024-06-11 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
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9C84
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9C8J
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4C7J
 | | 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor | | Descriptor: | 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. | | Deposit date: | 2013-09-23 | | Release date: | 2014-09-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
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4C7K
 | | 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor | | Descriptor: | 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. | | Deposit date: | 2013-09-23 | | Release date: | 2014-03-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
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7UUU
 | | First bromodomain of BRDT liganded with compound 2c | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2022-04-29 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
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3X1T
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7UBO
 | | Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor CCD-956 | | Descriptor: | Bromodomain testis-specific protein, DIMETHYL SULFOXIDE, N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide | | Authors: | Ta, H.M, Modukuri, R.K, Yu, Z, Tan, Z, Matzuk, M.M, Kim, C. | | Deposit date: | 2022-03-15 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery of potent BET bromodomain 1 stereoselective inhibitors using DNA-encoded chemical library selections.
Proc.Natl.Acad.Sci.USA, 119, 2022
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