5DM9
 
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2HAL
 | | An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors | | Descriptor: | Hepatitis A Protease 3C, N-ACETYL-LEUCYL-PHENYLALANYL-PHENYLALANYL-GLUTAMATE-FLUOROMETHYLKETONE INHIBITOR, N-[(BENZYLOXY)CARBONYL]-L-ALANINE | | Authors: | Yin, J, Cherney, M.M, Bergmann, E.M, James, M.N. | | Deposit date: | 2006-06-13 | | Release date: | 2006-08-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | An Episulfide Cation (Thiiranium Ring) Trapped in the Active Site of HAV 3C Proteinase Inactivated by Peptide-based Ketone Inhibitors.
J.Mol.Biol., 361, 2006
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7US8
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)butyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-04-23 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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3Q5S
 | | Crystal structure of BmrR bound to Acetylcholine | | Descriptor: | 23 bp promoter DNA, ACETYLCHOLINE, GLYCEROL, ... | | Authors: | Bachas, S, Eginton, C, Gunio, G, Wade, H. | | Deposit date: | 2010-12-29 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural contributions to multidrug recognition in the multidrug resistance (MDR) gene regulator, BmrR.
Proc.Natl.Acad.Sci.USA, 108, 2011
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6W1I
 | | Re-interpretation of ppGpp (G4P) electron density in the deposited crystal structure of Xanthine phosphoribosyltransferase (XPRT) (1Y0B). | | Descriptor: | GUANOSINE-5',3'-TETRAPHOSPHATE, SODIUM ION, Xanthine phosphoribosyltransferase | | Authors: | Satyshur, K.A, Anderson, B.W, Keck, J.L, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2020-03-04 | | Release date: | 2020-07-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular Mechanism of Regulation of the Purine Salvage Enzyme XPRT by the Alarmones pppGpp, ppGpp, and pGpp.
J.Mol.Biol., 432, 2020
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8GBK
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6Q90
 | | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-16 | | Release date: | 2019-01-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea
To Be Published
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3Q99
 | | Structure of neuronal nitric oxide synthase in the ferric state in complex with N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Doukov, T, Poulos, T.L. | | Deposit date: | 2011-01-07 | | Release date: | 2011-05-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Temperature-dependent spin crossover in neuronal nitric oxide synthase bound with the heme-coordinating thioether inhibitors.
J.Am.Chem.Soc., 133, 2011
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6K11
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7SUC
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6W52
 | | Prefusion RSV F bound by neutralizing antibody RSB1 | | Descriptor: | Fusion glycoprotein F0, Fusion glycoprotein F1 fused with Fibritin trimerization domain, RSB1 Fab Heavy Chain, ... | | Authors: | Harshbarger, W, Chandramouli, S, Malito, M. | | Deposit date: | 2020-03-12 | | Release date: | 2020-11-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.74 Å) | | Cite: | Convergent structural features of respiratory syncytial virus neutralizing antibodies and plasticity of the site V epitope on prefusion F.
Plos Pathog., 16, 2020
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6W4H
 | | 1.80 Angstrom Resolution Crystal Structure of NSP16 - NSP10 Complex from SARS-CoV-2 | | Descriptor: | 2'-O-methyltransferase, ACETATE ION, Non-structural protein 10, ... | | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Wiersum, G, Godzik, A, Jaroszewski, L, Stogios, P.J, Skarina, T, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-03-10 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design.
Sci.Signal., 13, 2020
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4JGA
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3GG3
 | | Crystal Structure of the Bromodomain of Human PCAF | | Descriptor: | CHLORIDE ION, Histone acetyltransferase PCAF | | Authors: | Filippakopoulos, P, Keates, T, Picaud, S, Rehana, K, Fedorov, O, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-27 | | Release date: | 2009-03-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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7US7
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)but-1-yn-1-yl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-04-23 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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3GI4
 | | Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease | | Descriptor: | 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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4RX5
 | | Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, GLYCEROL, N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide, ... | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-12-08 | | Release date: | 2015-12-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.356 Å) | | Cite: | Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability.
Bioorg.Med.Chem.Lett., 26, 2016
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7Y3K
 | | Structure of SALL4 ZFC4 bound with 16 bp AT-rich dsDNA | | Descriptor: | DNA (16-mer), Sal-like protein 4, ZINC ION | | Authors: | Ru, W, Xu, C. | | Deposit date: | 2022-06-11 | | Release date: | 2022-10-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Structural studies of SALL family protein zinc finger cluster domains in complex with DNA reveal preferential binding to an AATA tetranucleotide motif.
J.Biol.Chem., 298, 2022
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7UY1
 | | HUMAN PRMT5:MEP50 COMPLEX WITH MTA and Fragment 5 Bound | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | Authors: | Gunn, R.J. | | Deposit date: | 2022-05-06 | | Release date: | 2022-10-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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4G8S
 | | Crystal Structure Of a Putative Nitroreductase from Geobacter sulfurreducens PCA (Target PSI-013445) | | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Nitroreductase family protein | | Authors: | Kumar, P.R, Bhosle, R, Hillerich, B, Seidel, R, Toro, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2012-07-23 | | Release date: | 2012-08-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of a nitroreductase from Geobacter sulfurreducens PCA
to be published
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3QOX
 | | DOT1L structure in complex with SAH | | Descriptor: | Histone-lysine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION | | Authors: | Jin, L. | | Deposit date: | 2011-02-11 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chemogenetic analysis of human protein methyltransferases.
Chem.Biol.Drug Des., 78, 2011
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7Y3L
 | | Structure of SALL3 ZFC4 bound with 12 bp AT-rich dsDNA | | Descriptor: | DNA (12-mer), Sal-like protein 3, ZINC ION | | Authors: | Ru, W, Xu, C. | | Deposit date: | 2022-06-11 | | Release date: | 2022-10-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural studies of SALL family protein zinc finger cluster domains in complex with DNA reveal preferential binding to an AATA tetranucleotide motif.
J.Biol.Chem., 298, 2022
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5SFZ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCc3c(oc(n3)c4ccccc4)C, micromolar IC50=0.843056 | | Descriptor: | MAGNESIUM ION, N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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1W30
 | | PyrR of Mycobacterium Tuberculosis as a potential drug target | | Descriptor: | PYRR BIFUNCTIONAL PROTEIN | | Authors: | Kantardjieff, K.A, Vasquez, C, Castro, P, Warfel, N.N, Rho, B.-S, Lekin, T, Kim, C.-Y, Segelke, B.W, Terwilliger, T, Rupp, B, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2004-07-11 | | Release date: | 2004-09-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of Pyrr (Rv1379) from Mycobacterium Tuberculosis: A Persistence Gene and Protein Drug Target
Acta Crystallogr.,Sect.D, 61, 2005
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5SG1
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c1ccc5c(n1nc2CCc3nc(nn3C)N4CCCC4)cccc5, micromolar IC50=0.029195 | | Descriptor: | (10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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