PDB: 66478 resultsInfo pagesStatus searchChemie searchBIRD

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6PJE	HIV-1 Protease NL4-3 WT in Complex with LR2-43 Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION Authors: Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. Deposit date: 2019-06-28 Release date: 2020-07-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.922 Å) Cite: Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
6PJO	HIV-1 Protease NL4-3 WT in Complex with LR2-42 Descriptor: Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate Authors: Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. Deposit date: 2019-06-28 Release date: 2020-07-01 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
6PCP	Mechanism for regulation of DNA binding of Bordetella bronchiseptica BpsR by 6-hydroxynicotinic acid Descriptor: 6-hydroxypyridine-3-carboxylic acid, MarR family transcriptional regulator Authors: Booth, W.T, Davis, R.R, Deora, R, Hollis, T. Deposit date: 2019-06-17 Release date: 2019-11-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (3.2 Å) Cite: Structural mechanism for regulation of DNA binding of BpsR, a Bordetella regulator of biofilm formation, by 6-hydroxynicotinic acid. Plos One, 14, 2019
6PQL	SBP RafE in complex with raffinose Descriptor: ABC transporter sugar-binding protein, beta-D-fructofuranose-(2-1)-[alpha-D-galactopyranose-(1-6)]alpha-D-glucopyranose Authors: Meier, E.P.W, Boraston, A.B. Deposit date: 2019-07-09 Release date: 2019-10-02 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.65 Å) Cite: Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system. J.Biol.Chem., 294, 2019
6UOL	Y271G DNA polymerase beta substrate complex with a templating cytosine and incoming rGTP Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... Authors: Smith, M.R, Freudenthal, B.D. Deposit date: 2019-10-15 Release date: 2020-01-08 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.936 Å) Cite: Molecular and structural characterization of oxidized ribonucleotide insertion into DNA by human DNA polymerase beta. J.Biol.Chem., 295, 2020
6PIZ	Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (NR02-24) Descriptor: 1,2-ETHANEDIOL, 1-methylcyclopropyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, GLYCEROL, ... Authors: Zephyr, J, Schiffer, C.A. Deposit date: 2019-06-27 Release date: 2020-03-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors. Mbio, 11, 2020
6UTN	Native E. coli Glyceraldehyde 3-phosphate dehydrogenase Descriptor: ACETATE ION, Glyceraldehyde-3-phosphate dehydrogenase, PHOSPHATE ION, ... Authors: Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. Deposit date: 2019-10-29 Release date: 2019-12-11 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (1.79 Å) Cite: A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion Crystals, 9, 2019
6PHS	Protein Tyrosine Phosphatase 1B (1-301), P185A mutant, vanadate bound state Descriptor: GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION Authors: Cui, D.S, Lipchock, J.M, Loria, J.P. Deposit date: 2019-06-25 Release date: 2019-08-07 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.129 Å) Cite: Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
6PHY	SpAga D472N structure in complex alpha 1,3 galactobiose Descriptor: 1,2-ETHANEDIOL, Alpha-galactosidase, L(+)-TARTARIC ACID, ... Authors: Pluvinage, B, Boraston, A.B. Deposit date: 2019-06-25 Release date: 2019-10-02 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2 Å) Cite: Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system. J.Biol.Chem., 294, 2019
6PFW	Protein Tyrosine Phosphatase 1B (1-301), T177A mutant, apo state Descriptor: ACETATE ION, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Cui, D.S, Lipchock, J.M, Loria, J.P. Deposit date: 2019-06-22 Release date: 2019-08-07 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.34 Å) Cite: Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
6PLR	CryoEM structure of zebra fish alpha-1 glycine receptor bound with glycine in nanodisc, desensitized state Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, Glycine receptor subunit alphaZ1, ... Authors: Yu, J, Zhu, H, Gouaux, E. Deposit date: 2019-07-01 Release date: 2021-01-06 Last modified: 2021-07-21 Method: ELECTRON MICROSCOPY (3.2 Å) Cite: Mechanism of gating and partial agonist action in the glycine receptor. Cell, 184, 2021
6PHW	SpAga D472N structure in complex with melibiose Descriptor: 1,2-ETHANEDIOL, Alpha-galactosidase, L(+)-TARTARIC ACID, ... Authors: Pluvinage, B, Boraston, A.B. Deposit date: 2019-06-25 Release date: 2019-10-02 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system. J.Biol.Chem., 294, 2019
6PJ2	Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-4 (AJ-65) Descriptor: (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclo propyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacycl opentadecine-14a(5H)-carboxamide, 1,2-ETHANEDIOL, NS3 protease, ... Authors: Zephyr, J, Schiffer, C.A. Deposit date: 2019-06-27 Release date: 2020-03-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors. Mbio, 11, 2020
6PJF	HIV-1 Protease NL4-3 WT in Complex with LR2-44 Descriptor: Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate Authors: Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. Deposit date: 2019-06-28 Release date: 2020-07-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
6UOK	Y271G DNA polymerase beta substrate complex with templating cytosine and incoming r8-oxo-GTP Descriptor: 1,2-ETHANEDIOL, 8-OXO-GUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... Authors: Smith, M.R, Freudenthal, B.D. Deposit date: 2019-10-15 Release date: 2020-01-08 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.55 Å) Cite: Molecular and structural characterization of oxidized ribonucleotide insertion into DNA by human DNA polymerase beta. J.Biol.Chem., 295, 2020
6US2	MTH1 in complex with compound 5 Descriptor: 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide Authors: Newby, Z.E.R, Lansdon, E.B. Deposit date: 2019-10-24 Release date: 2020-04-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.80012655 Å) Cite: Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation. Acs Med.Chem.Lett., 11, 2020
6UUX	Schistosoma mansoni (Blood Fluke) Sulfotransferase/Hycanthone Complex Descriptor: ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, hycanthone Authors: Taylor, A.B. Deposit date: 2019-11-01 Release date: 2020-02-19 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Molecular basis for hycanthone drug action in schistosome parasites. Mol.Biochem.Parasitol., 236, 2020
6UWK	Engineered variant of I-OnuI meganuclease with improved stability and fully altered specificity targeting human chromosome 11 trans integration site Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, DNA (27-MER), ... Authors: Werther, R, Stoddard, B.L. Deposit date: 2019-11-05 Release date: 2019-12-18 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.533 Å) Cite: Optimization of Protein Thermostability and Exploitation of Recognition Behavior to Engineer Altered Protein-DNA Recognition. Structure, 28, 2020
6UTM	Native E. coli Glyceraldehyde 3-phosphate dehydrogenase Descriptor: GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, SN-GLYCEROL-3-PHOSPHATE, ... Authors: Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. Deposit date: 2019-10-29 Release date: 2019-12-11 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.14 Å) Cite: A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion Crystals, 9, 2019
6UOE	3-25 Fab germline-reversion variant bound to an HCMV gB-derived peptide Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-25 Fab heavy chain, 3-25 Fab light chain, ... Authors: Wrapp, D, McLellan, J.S. Deposit date: 2019-10-14 Release date: 2020-07-29 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Recognition of a highly conserved glycoprotein B epitope by a bivalent antibody neutralizing HCMV at a post-attachment step. Plos Pathog., 16, 2020
6US4	MTH1 in complex with compound 32 Descriptor: 5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase Authors: Newby, Z.E.R, Lansdon, E.B. Deposit date: 2019-10-24 Release date: 2020-04-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.95032907 Å) Cite: Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation. Acs Med.Chem.Lett., 11, 2020
6P94	Human APE1 C65A AP-endonuclease product complex Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Whitaker, A.W, Stark, W.J, Freudenthal, B.D. Deposit date: 2019-06-09 Release date: 2020-01-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.09 Å) Cite: Functions of the major abasic endonuclease (APE1) in cell viability and genotoxin resistance. Mutagenesis, 35, 2020
6PG0	Protein Tyrosine Phosphatase 1B (1-301), P188A mutant, vanadate bound state Descriptor: GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION Authors: Cui, D.S, Lipchock, J.M, Loria, J.P. Deposit date: 2019-06-23 Release date: 2019-08-07 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
6PH0	T4 lysozyme pseudo-wild type soaked in TEMPO Descriptor: 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, Endolysin Authors: Cuneo, M.J, Myles, D.A, Li, L. Deposit date: 2019-06-25 Release date: 2020-07-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.947 Å) Cite: Making hydrogens stand out: Enhanced neutron diffraction from biological crystals using dynamic nuclear polarization To be published
6PI0	AgaD472N-Linear Blood group B type 2 trisaccharide complex structure Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Alpha-galactosidase, ... Authors: Pluvinage, B, Boraston, A.B. Deposit date: 2019-06-25 Release date: 2019-10-02 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.09 Å) Cite: Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system. J.Biol.Chem., 294, 2019

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