5G0J
 
 | | Crystal structure of Danio rerio HDAC6 CD1 and CD2 (linker intact) in complex with Nexturastat A | | Descriptor: | CHLORIDE ION, HDAC6, NEXTURASTAT A, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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6PAR
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7KVL
 | | SARS-CoV-2 Main protease immature form - FMAX Library E01 fragment | | Descriptor: | 2-chloropyridine-4-carboxamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Fernandes, R.S, Oliva, G, Godoy, A.S. | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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8RFU
 | | Low pH (5.5) nitrite-bound MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [24.4 MGy] - water ligand + decarboxylated AspCAT (final) | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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6EXK
 | | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK206) - unfolded HTH motif | | Descriptor: | ISOPROPYL ALCOHOL, Listeriolysin regulatory protein, SODIUM ION, ... | | Authors: | Hall, M, Grundstrom, C, Begum, A, Kulen, M, Lindgren, M, Johansson, J, Almqvist, F, Sauer, U.H, Sauer-Eriksson, A.E. | | Deposit date: | 2017-11-08 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes.
J. Med. Chem., 61, 2018
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5G0U
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
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6J83
 | | Crystal structure of TleB with NMVT | | Descriptor: | Cytochrome P-450, N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fei, H, Mori, T, Abe, I. | | Deposit date: | 2019-01-18 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular basis for the P450-catalyzed C-N bond formation in indolactam biosynthesis.
Nat.Chem.Biol., 15, 2019
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6BA0
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5UEN
 | | Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the covalent antagonist DU172 at 3.2A resolution | | Descriptor: | 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride, Adenosine receptor A1,Soluble cytochrome b562,Adenosine receptor A1, OLEIC ACID | | Authors: | Glukhova, A, Thal, D.M, Nguyen, A.T, Vecchio, E.A, Jorg, M, Scammells, P.J, May, L.T, Sexton, P.M, Christopoulos, A. | | Deposit date: | 2017-01-03 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity.
Cell, 168, 2017
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7PJO
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8RFT
 | | Low pH (5.5) nitrite-bound MSOX movie series dataset 17 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [10.37 MGy] - water ligand + decarboxylated AspCAT | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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7ZRW
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5FKH
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6YA7
 | | Cdc7-Dbf4 bound to an Mcm2-S40 derived bivalent substrate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase, DNA replication licensing factor MCM2, ... | | Authors: | Dick, S.D, Cherepanov, P. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Structure, 28, 2020
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5FYQ
 | | Sirt2 in complex with a 13-mer trifluoroacetylated Ran peptide | | Descriptor: | NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-2, RAN AA 31-43, SULFATE ION, ... | | Authors: | Knyphausen, P, de Boor, S, Scislowski, L, Extra, A, Baldus, L, Schacherl, M, Baumann, U, Neundorf, I, Lammers, M. | | Deposit date: | 2016-03-09 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Insights Into Lysine-Deacetylation of Natively Folded Substrate Proteins by Sirtuins.
J.Biol.Chem., 291, 2016
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8QIX
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6JOE
 | | Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor | | Descriptor: | PHOSPHATE ION, S-ADENOSYLMETHIONINE, tRNA (guanine-N(1)-)-methyltransferase, ... | | Authors: | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | | Deposit date: | 2019-03-20 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.
J.Med.Chem., 62, 2019
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8RFQ
 | | Low pH (5.5) nitrite-bound MSOX movie series dataset 5 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [3.05 MGy] - nitric oxide (NO) intermediate | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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7PTG
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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6YAK
 | | Split gene transketolase, active alpha2beta2 heterotetramer | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, C-terminal component of the split chain transketolase, ... | | Authors: | Isupov, M.N, Littlechild, J.A, James, P. | | Deposit date: | 2020-03-12 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | A 'Split-Gene' Transketolase From the Hyper-Thermophilic Bacterium Carboxydothermus hydrogenoformans : Structure and Biochemical Characterization.
Front Microbiol, 11, 2020
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6J9Y
 | | Crystal structure of ABC transporter alpha-glycoside-binding protein in complex with maltose | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter, periplasmic substrate-binding protein, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Gogoi, P. | | Deposit date: | 2019-01-24 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
Febs J., 287, 2020
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6Y55
 | | The crystal structure of glycogen phosphorylase in complex with 43 | | Descriptor: | 2-(3-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one, Glycogen phosphorylase, muscle form | | Authors: | Kyriakis, E, Koulas, S.M, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2020-02-24 | | Release date: | 2020-08-19 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors.
Bioorg.Chem., 102, 2020
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7L5B
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6YBI
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6JAG
 | | Crystal structure of ABC transporter alpha-glycoside-binding protein in complex with sucrose | | Descriptor: | ABC transporter, periplasmic substrate-binding protein, CITRIC ACID, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Gogoi, P. | | Deposit date: | 2019-01-24 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
Febs J., 287, 2020
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