PDB: 16941 resultsInfo pagesStatus searchChemie searchBIRD

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2RBW	Cytochrome C Peroxidase W191G in complex with 1,2-dimethyl-1h-pyridin-5-amine Descriptor: 5-amino-1,2-dimethylpyridinium, Cytochrome C Peroxidase, PHOSPHATE ION, ... Authors: Graves, A.P, Boyce, S.E, Shoichet, B.K. Deposit date: 2007-09-19 Release date: 2008-03-18 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
2RC0	Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine Descriptor: (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine, Cytochrome C Peroxidase, PHOSPHATE ION, ... Authors: Graves, A.P, Boyce, S.E, Shoichet, B.K. Deposit date: 2007-09-19 Release date: 2008-03-18 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
1LI2	T4 Lysozyme Mutant L99A/M102Q Bound by Phenol Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... Authors: Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. Deposit date: 2002-04-17 Release date: 2002-05-08 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (2 Å) Cite: A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
1LGU	T4 Lysozyme Mutant L99A/M102Q Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme Authors: Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. Deposit date: 2002-04-16 Release date: 2002-05-08 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.9 Å) Cite: A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
1LGW	T4 Lysozyme Mutant L99A/M102Q Bound by 2-fluoroaniline Descriptor: 2-FLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... Authors: Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. Deposit date: 2002-04-16 Release date: 2002-05-08 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.85 Å) Cite: A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
1LI3	T4 lysozyme mutant L99A/M102Q bound by 3-chlorophenol Descriptor: 3-CHLOROPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... Authors: Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. Deposit date: 2002-04-17 Release date: 2002-05-08 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.85 Å) Cite: A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
1LGX	T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline Descriptor: 3,5-DIFLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... Authors: Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. Deposit date: 2002-04-16 Release date: 2002-05-08 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.9 Å) Cite: A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
1LI6	T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole Descriptor: 5-METHYLPYRROLE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... Authors: Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. Deposit date: 2002-04-17 Release date: 2002-05-08 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (2 Å) Cite: A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
2RB1	2-ethoxyphenol in complex with T4 lysozyme L99A Descriptor: 2-ethoxyphenol, Lysozyme, PHOSPHATE ION Authors: Graves, A.P, Boyce, S.E, Shoichet, B.K. Deposit date: 2007-09-17 Release date: 2008-06-03 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Rescoring docking hit lists for model cavity sites: predictions and experimental testing J.Mol.Biol., 377, 2008
3E3A	The Structure of Rv0554 from Mycobacterium tuberculosis Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, POSSIBLE PEROXIDASE BPOC Authors: Johnston, J.M, Baker, E.N. Deposit date: 2008-08-06 Release date: 2009-06-23 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis. Acta Crystallogr.,Sect.D, 66, 2010
3NDF	Cleaved antitrypsin with P8-P6 Asp Descriptor: Alpha-1-antitrypsin Authors: Huntington, J.A, Sendall, T.J, Yamasaki, M. Deposit date: 2010-06-07 Release date: 2010-07-28 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Loop-sheet mechanism of serpin polymerization tested by reactive center loop mutations J. Biol. Chem., 285, 2010
3NDD	Cleaved antitrypsin with P10 Pro, and P9-P6 Asp Descriptor: Alpha-1-antitrypsin Authors: Yamasaki, M, Sendall, T.J, Huntington, J.A. Deposit date: 2010-06-07 Release date: 2010-07-28 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Loop-sheet mechanism of serpin polymerization tested by reactive center loop mutations J. Biol. Chem., 285, 2010
3HYS	Structure of Rv0554 from Mycobacterium tuberculosis complexed with Malonic Acid Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MALONIC ACID, ... Authors: Johnston, J.M, Baker, E.N. Deposit date: 2009-06-23 Release date: 2010-06-02 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis. Acta Crystallogr.,Sect.D, 66, 2010
3HSS	A higher resolution structure of Rv0554 from Mycobacterium tuberculosis complexed with malonic acid Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... Authors: Johnston, J.M, Baker, E.N. Deposit date: 2009-06-10 Release date: 2010-05-26 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis. Acta Crystallogr.,Sect.D, 66, 2010
5KP3	Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y57(Cl-Y) Descriptor: EQUILENIN, SULFATE ION, Steroid Delta-isomerase Authors: Wu, Y, Boxer, S.G. Deposit date: 2016-07-01 Release date: 2016-09-07 Last modified: 2019-12-25 Method: X-RAY DIFFRACTION (1.7 Å) Cite: A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase. J.Am.Chem.Soc., 138, 2016
5KP1	Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y16(Cl-Y) Descriptor: EQUILENIN, SULFATE ION, Steroid Delta-isomerase Authors: Wu, Y, Boxer, S.G. Deposit date: 2016-07-01 Release date: 2016-09-07 Last modified: 2019-12-25 Method: X-RAY DIFFRACTION (1.218 Å) Cite: A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase. J.Am.Chem.Soc., 138, 2016
8FG2	SARS-CoV-2 Nucleocapsid dimer structure determined from COVID-19 patients Descriptor: Nucleoprotein Authors: Casasanta, M, Jonaid, G.M, Kaylor, L, Luqiu, W, DiCecco, L, Solares, M, Berry, S, Kelly, D.F. Deposit date: 2022-12-12 Release date: 2023-01-11 Last modified: 2023-10-11 Method: ELECTRON MICROSCOPY (6 Å) Cite: Structural Insights of the SARS-CoV-2 Nucleocapsid Protein: Implications for the Inner-workings of Rapid Antigen Tests. Microsc Microanal, 29, 2023
8FD5	Nucleocapsid monomer structure from SARS-CoV-2 Descriptor: Nucleoprotein Authors: Casasanta, M, Jonaid, G.M, Kaylor, L, Luqiu, W, DiCecco, L, Solares, M, Berry, S, Kelly, D.F. Deposit date: 2022-12-02 Release date: 2023-01-11 Last modified: 2023-10-11 Method: ELECTRON MICROSCOPY (4.57 Å) Cite: Structural Insights of the SARS-CoV-2 Nucleocapsid Protein: Implications for the Inner-workings of Rapid Antigen Tests. Microsc Microanal, 29, 2023
6PCU	VP8* of a G2P[4] human rotavirus in complex with scFv antibody 9 Descriptor: GLYCEROL, Outer capsid protein VP4, SULFATE ION, ... Authors: Hu, L, Venkataram Prasad, B.V. Deposit date: 2019-06-18 Release date: 2019-09-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Human VP8* mAbs neutralize rotavirus selectively in human intestinal epithelial cells. J.Clin.Invest., 130, 2019
6T9S	Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide Descriptor: (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(5-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A. Deposit date: 2019-10-28 Release date: 2020-07-15 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases. Biochem.J., 477, 2020
7U5Z	Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 Descriptor: 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT Authors: Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. Deposit date: 2022-03-03 Release date: 2023-03-15 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 84, 2023
4UQV	methanococcus jannaschii serine hydroxymethyl-transferase in complex with PLP Descriptor: PYRIDOXAL-5'-PHOSPHATE, SERINE HYDROXYMETHYLTRANSFERASE Authors: Saccoccia, F, Angelucci, F, Ilari, A. Deposit date: 2014-06-25 Release date: 2014-07-30 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (3 Å) Cite: The Crystal Structure of Archaeal Serine Hydroxymethyltransferase Reveals Idiosyncratic Features Likely Required to Withstand High Temperatures. Proteins, 82, 2014
6T9P	Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1R)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide Descriptor: (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[1-deoxy-alpha-D-tagatopyranose-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A. Deposit date: 2019-10-28 Release date: 2020-07-15 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases. Biochem.J., 477, 2020
6FU1	Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate Descriptor: GLYCEROL, Histone deacetylase, POTASSIUM ION, ... Authors: Marek, M, Shaik, T.B, Romier, C. Deposit date: 2018-02-26 Release date: 2019-03-13 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.548 Å) Cite: A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing. Molecules, 23, 2018
6BGA	2B4 I-Ek TCR-MHC complex with affinity-enhancing Velcro peptide Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 peptide,MHC I-Ek B chain, ... Authors: Gee, M.H, Sibener, L.V, Birnbaum, M.E, Jude, K.M, Garcia, K.C. Deposit date: 2017-10-27 Release date: 2018-07-18 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.307 Å) Cite: Stress-testing the relationship between T cell receptor/peptide-MHC affinity and cross-reactivity using peptide velcro. Proc. Natl. Acad. Sci. U.S.A., 115, 2018

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