6B3E
 
 | | Crystal structure of human CDK12/CyclinK in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-09-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
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8PGT
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 3393 | | Descriptor: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-oxidanylpyridin-3-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | Deposit date: | 2023-06-18 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 3393
To Be Published
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6ECL
 | | Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase | | Descriptor: | 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2018-08-08 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.385 Å) | | Cite: | Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase
To be published
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5TCW
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6PP4
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6I7N
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8PGQ
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 3225 | | Descriptor: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | Deposit date: | 2023-06-18 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 3225
To Be Published
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6XAR
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8PJT
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7JW7
 | | Structure of monobody 27 human MLKL pseudokinase domain complex | | Descriptor: | Mixed lineage kinase domain-like protein, Monobody 27 | | Authors: | Meng, Y, Garnish, S.E, Koide, A, Koide, S, Czabotar, P.E, Murphy, J.M. | | Deposit date: | 2020-08-25 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Conformational interconversion of MLKL and disengagement from RIPK3 precede cell death by necroptosis.
Nat Commun, 12, 2021
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6I8D
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8PJV
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6PHJ
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7PED
 | | DEPTOR DEP domain tandem (DEPt) | | Descriptor: | DEP domain-containing mTOR-interacting protein | | Authors: | Waelchli, M, Jakob, R, Maier, T. | | Deposit date: | 2021-08-09 | | Release date: | 2021-09-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Regulation of human mTOR complexes by DEPTOR.
Elife, 10, 2021
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7YP8
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Leucyl-sulfamoyl 3-deazaadenosine | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2022-08-02 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The essential role of a structured water in base recognition of Class II aminoacyl-tRNA synthetases
To be published
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6PHO
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7JT0
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576 | | Descriptor: | 3C-like proteinase, PHOSPHATE ION, thiophene-2-carbaldehyde | | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | | Deposit date: | 2020-08-16 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
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8PNJ
 | | Chorismate mutase | | Descriptor: | 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Khatanbaatar, T, Cordara, G, Krengel, U. | | Deposit date: | 2023-06-30 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.355 Å) | | Cite: | Structural analysis of chorismate mutase and cyclohexadienyl dehydratase from Pseudomonas aeruginosa
To Be Published
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5TDE
 | | TEV Cleaved Human ATP Citrate Lyase Bound to Citrate | | Descriptor: | ATP-citrate synthase, CITRATE ANION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Hu, J, Fraser, M.E. | | Deposit date: | 2016-09-19 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Binding of hydroxycitrate to human ATP-citrate lyase.
Acta Crystallogr D Struct Biol, 73, 2017
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6PHT
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6E7L
 | | Structure of a dimerized UUCG motif | | Descriptor: | RNA (5'-R(*GP*GP*GP*CP*UP*GP*CP*AP*CP*UP*UP*CP*GP*GP*UP*GP*CP*UP*GP*CP*CP*C)-3') | | Authors: | Montemayor, E.J, Butcher, S.E. | | Deposit date: | 2018-07-26 | | Release date: | 2019-07-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structure of an RNA helix with pyrimidine mismatches and cross-strand stacking.
Acta Crystallogr.,Sect.F, 75, 2019
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8PNX
 | | Crystal structure of D-amino acid aminotransferase from Blastococcus saxobsidens in PMP form | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Branched-chain amino acid aminotransferase/4-amino-4-deoxychorismate lyase, ... | | Authors: | Matyuta, I.O, Boyko, K.M, Nikolaeva, A.Y, Shilova, S.A, Popov, V.O. | | Deposit date: | 2023-07-03 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural determinants of dual substrate recognition in the transaminase from Blastococcus saxobsidens specific to D-amino acids and R-amines
To Be Published
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6PID
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7JWR
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6I9W
 | | Crystal structure of the halohydrin dehalogenase HheG T123G mutant | | Descriptor: | (R,R)-2,3-BUTANEDIOL, CHLORIDE ION, Putative oxidoreductase | | Authors: | Kluenemann, T, Blankenfeldt, W, Schallmey, A. | | Deposit date: | 2018-11-26 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity.
Sci Rep, 9, 2019
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