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2RBW
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BU of 2rbw by Molmil
Cytochrome C Peroxidase W191G in complex with 1,2-dimethyl-1h-pyridin-5-amine
分子名称: 5-amino-1,2-dimethylpyridinium, Cytochrome C Peroxidase, PHOSPHATE ION, ...
著者Graves, A.P, Boyce, S.E, Shoichet, B.K.
登録日2007-09-19
公開日2008-03-18
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RC0
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BU of 2rc0 by Molmil
Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine
分子名称: (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine, Cytochrome C Peroxidase, PHOSPHATE ION, ...
著者Graves, A.P, Boyce, S.E, Shoichet, B.K.
登録日2007-09-19
公開日2008-03-18
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
1LI2
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BU of 1li2 by Molmil
T4 Lysozyme Mutant L99A/M102Q Bound by Phenol
分子名称: BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ...
著者Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
登録日2002-04-17
公開日2002-05-08
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
1LGU
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BU of 1lgu by Molmil
T4 Lysozyme Mutant L99A/M102Q
分子名称: BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme
著者Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
登録日2002-04-16
公開日2002-05-08
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
1LGW
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BU of 1lgw by Molmil
T4 Lysozyme Mutant L99A/M102Q Bound by 2-fluoroaniline
分子名称: 2-FLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
登録日2002-04-16
公開日2002-05-08
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
1LI3
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BU of 1li3 by Molmil
T4 lysozyme mutant L99A/M102Q bound by 3-chlorophenol
分子名称: 3-CHLOROPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
登録日2002-04-17
公開日2002-05-08
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
1LGX
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BU of 1lgx by Molmil
T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline
分子名称: 3,5-DIFLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
登録日2002-04-16
公開日2002-05-08
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
1LI6
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BU of 1li6 by Molmil
T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole
分子名称: 5-METHYLPYRROLE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
登録日2002-04-17
公開日2002-05-08
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
2RB1
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BU of 2rb1 by Molmil
2-ethoxyphenol in complex with T4 lysozyme L99A
分子名称: 2-ethoxyphenol, Lysozyme, PHOSPHATE ION
著者Graves, A.P, Boyce, S.E, Shoichet, B.K.
登録日2007-09-17
公開日2008-06-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing
J.Mol.Biol., 377, 2008
3E3A
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BU of 3e3a by Molmil
The Structure of Rv0554 from Mycobacterium tuberculosis
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, POSSIBLE PEROXIDASE BPOC
著者Johnston, J.M, Baker, E.N.
登録日2008-08-06
公開日2009-06-23
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis.
Acta Crystallogr.,Sect.D, 66, 2010
3NDF
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BU of 3ndf by Molmil
Cleaved antitrypsin with P8-P6 Asp
分子名称: Alpha-1-antitrypsin
著者Huntington, J.A, Sendall, T.J, Yamasaki, M.
登録日2010-06-07
公開日2010-07-28
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Loop-sheet mechanism of serpin polymerization tested by reactive center loop mutations
J. Biol. Chem., 285, 2010
3NDD
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BU of 3ndd by Molmil
Cleaved antitrypsin with P10 Pro, and P9-P6 Asp
分子名称: Alpha-1-antitrypsin
著者Yamasaki, M, Sendall, T.J, Huntington, J.A.
登録日2010-06-07
公開日2010-07-28
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Loop-sheet mechanism of serpin polymerization tested by reactive center loop mutations
J. Biol. Chem., 285, 2010
3HYS
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BU of 3hys by Molmil
Structure of Rv0554 from Mycobacterium tuberculosis complexed with Malonic Acid
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MALONIC ACID, ...
著者Johnston, J.M, Baker, E.N.
登録日2009-06-23
公開日2010-06-02
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis.
Acta Crystallogr.,Sect.D, 66, 2010
3HSS
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BU of 3hss by Molmil
A higher resolution structure of Rv0554 from Mycobacterium tuberculosis complexed with malonic acid
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ...
著者Johnston, J.M, Baker, E.N.
登録日2009-06-10
公開日2010-05-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis.
Acta Crystallogr.,Sect.D, 66, 2010
5KP3
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BU of 5kp3 by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y57(Cl-Y)
分子名称: EQUILENIN, SULFATE ION, Steroid Delta-isomerase
著者Wu, Y, Boxer, S.G.
登録日2016-07-01
公開日2016-09-07
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase.
J.Am.Chem.Soc., 138, 2016
5KP1
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BU of 5kp1 by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y16(Cl-Y)
分子名称: EQUILENIN, SULFATE ION, Steroid Delta-isomerase
著者Wu, Y, Boxer, S.G.
登録日2016-07-01
公開日2016-09-07
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (1.218 Å)
主引用文献A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase.
J.Am.Chem.Soc., 138, 2016
8FG2
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BU of 8fg2 by Molmil
SARS-CoV-2 Nucleocapsid dimer structure determined from COVID-19 patients
分子名称: Nucleoprotein
著者Casasanta, M, Jonaid, G.M, Kaylor, L, Luqiu, W, DiCecco, L, Solares, M, Berry, S, Kelly, D.F.
登録日2022-12-12
公開日2023-01-11
最終更新日2023-10-11
実験手法ELECTRON MICROSCOPY (6 Å)
主引用文献Structural Insights of the SARS-CoV-2 Nucleocapsid Protein: Implications for the Inner-workings of Rapid Antigen Tests.
Microsc Microanal, 29, 2023
8FD5
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BU of 8fd5 by Molmil
Nucleocapsid monomer structure from SARS-CoV-2
分子名称: Nucleoprotein
著者Casasanta, M, Jonaid, G.M, Kaylor, L, Luqiu, W, DiCecco, L, Solares, M, Berry, S, Kelly, D.F.
登録日2022-12-02
公開日2023-01-11
最終更新日2023-10-11
実験手法ELECTRON MICROSCOPY (4.57 Å)
主引用文献Structural Insights of the SARS-CoV-2 Nucleocapsid Protein: Implications for the Inner-workings of Rapid Antigen Tests.
Microsc Microanal, 29, 2023
6PCU
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BU of 6pcu by Molmil
VP8* of a G2P[4] human rotavirus in complex with scFv antibody 9
分子名称: GLYCEROL, Outer capsid protein VP4, SULFATE ION, ...
著者Hu, L, Venkataram Prasad, B.V.
登録日2019-06-18
公開日2019-09-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Human VP8* mAbs neutralize rotavirus selectively in human intestinal epithelial cells.
J.Clin.Invest., 130, 2019
6T9S
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BU of 6t9s by Molmil
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
分子名称: (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, ...
著者Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A.
登録日2019-10-28
公開日2020-07-15
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases.
Biochem.J., 477, 2020
7U5Z
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BU of 7u5z by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353
分子名称: 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
著者Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S.
登録日2022-03-03
公開日2023-03-15
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 84, 2023
4UQV
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BU of 4uqv by Molmil
methanococcus jannaschii serine hydroxymethyl-transferase in complex with PLP
分子名称: PYRIDOXAL-5'-PHOSPHATE, SERINE HYDROXYMETHYLTRANSFERASE
著者Saccoccia, F, Angelucci, F, Ilari, A.
登録日2014-06-25
公開日2014-07-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献The Crystal Structure of Archaeal Serine Hydroxymethyltransferase Reveals Idiosyncratic Features Likely Required to Withstand High Temperatures.
Proteins, 82, 2014
6T9P
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BU of 6t9p by Molmil
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
分子名称: (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, ...
著者Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A.
登録日2019-10-28
公開日2020-07-15
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases.
Biochem.J., 477, 2020
6FU1
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BU of 6fu1 by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate
分子名称: GLYCEROL, Histone deacetylase, POTASSIUM ION, ...
著者Marek, M, Shaik, T.B, Romier, C.
登録日2018-02-26
公開日2019-03-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.548 Å)
主引用文献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
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BU of 6bga by Molmil
2B4 I-Ek TCR-MHC complex with affinity-enhancing Velcro peptide
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 peptide,MHC I-Ek B chain, ...
著者Gee, M.H, Sibener, L.V, Birnbaum, M.E, Jude, K.M, Garcia, K.C.
登録日2017-10-27
公開日2018-07-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.307 Å)
主引用文献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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