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2RAY
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BU of 2ray by Molmil
beta-chlorophenetole in complex with T4 lysozyme L99A
分子名称: (2-chloroethoxy)benzene, Lysozyme, PHOSPHATE ION
著者Graves, A.P, Boyce, S.E, Shoichet, B.K.
登録日2007-09-17
公開日2008-03-18
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.798 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBU
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BU of 2rbu by Molmil
Cytochrome C Peroxidase in complex with cyclopentane-carboximidamide
分子名称: Cytochrome C Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, cyclopentanecarboximidamide
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 (1.8 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBT
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BU of 2rbt by Molmil
n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome C Peroxidase, N-methyl-1-phenylmethanamine, ...
著者Graves, A.P, Boyce, S.E, Shoichet, B.K.
登録日2007-09-19
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2R9W
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BU of 2r9w by Molmil
AmpC beta-lactamase with bound Phthalamide inhibitor
分子名称: 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION
著者Babaoglu, K, Shoichet, B.K.
登録日2007-09-13
公開日2008-04-15
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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
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
2RBX
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BU of 2rbx by Molmil
Cytochrome C Peroxidase W191G in complex with pyrimidine-2,4,6-triamine.
分子名称: Cytochrome C Peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Graves, A.P, Boyce, S.E, Shoichet, B.K.
登録日2007-09-19
公開日2008-04-01
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
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
2RBN
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BU of 2rbn by Molmil
N-phenylglycinonitrile in complex with T4 lysozyme L99A/M102Q
分子名称: (phenylamino)acetonitrile, Lysozyme, 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 (1.29 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBZ
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BU of 2rbz by Molmil
Cytochrome C Peroxidase W191G in complex 3-methoxypyridine
分子名称: 3-methoxypyridine, 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 (1.8 Å)
主引用文献Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RCX
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BU of 2rcx by Molmil
AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid
分子名称: (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION
著者Morandi, F, Morandi, S, Prati, F, Shoichet, B.K.
登録日2007-09-20
公開日2007-11-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors
Bioorg.Med.Chem., 16, 2008
4JM5
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BU of 4jm5 by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, ...
著者Boyce, S.E, Fischer, M, Fish, I, Shoichet, B.K.
登録日2013-03-13
公開日2013-05-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
3CMZ
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BU of 3cmz by Molmil
TEM-1 Class-A beta-lactamase L201P mutant apo structure
分子名称: Beta-lactamase TEM, PHOSPHATE ION
著者Marciano, D.C, Wang, X, Wang, J, Chen, Y, Thomas, V.L, Shoichet, B.K, Palzkill, T.
登録日2008-03-24
公開日2008-11-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 beta-lactamase
J.Mol.Biol., 384, 2008
3FKW
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BU of 3fkw by Molmil
AmpC K67R mutant apo structure
分子名称: Beta-lactamase, PHOSPHATE ION, POTASSIUM ION
著者Chen, Y, McReynolds, A, Shoichet, B.K.
登録日2008-12-17
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.498 Å)
主引用文献Re-examining the role of Lys67 in class C beta-lactamase catalysis.
Protein Sci., 18, 2009
3FKV
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BU of 3fkv by Molmil
AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb)
分子名称: BENZO[B]THIOPHENE-2-BORONIC ACID, Beta-lactamase, PHOSPHATE ION, ...
著者Chen, Y, McReynolds, A, Shoichet, B.K.
登録日2008-12-17
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.847 Å)
主引用文献Re-examining the role of Lys67 in class C beta-lactamase catalysis.
Protein Sci., 18, 2009
3G34
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BU of 3g34 by Molmil
CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE)
分子名称: 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ...
著者Chen, Y, Shoichet, B.K.
登録日2009-02-01
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
3G2Z
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BU of 3g2z by Molmil
CTX-M-9 class A beta-lactamase complexed with compound 2 (GZ2)
分子名称: 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE
著者Chen, Y, Shoichet, B.K.
登録日2009-02-01
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
3G35
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BU of 3g35 by Molmil
CTX-M-9 class A beta-lactamase complexed with compound 12 (F13)
分子名称: 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE
著者Chen, Y, Shoichet, B.K.
登録日2009-02-01
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
3G31
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BU of 3g31 by Molmil
CTX-M-9 class A beta-lactamase complexed with compound 4 (GF1)
分子名称: (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ...
著者Chen, Y, Shoichet, B.K.
登録日2009-02-01
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
3G30
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BU of 3g30 by Molmil
CTX-M-9 class A beta-lactamase complexed with compound 3 (G30)
分子名称: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid, Beta-lactamase CTX-M-9a
著者Chen, Y, Shoichet, B.K.
登録日2009-02-01
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
3G32
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BU of 3g32 by Molmil
CTX-M-9 class A beta-lactamase complexed with compound 6 (3G3)
分子名称: 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ...
著者Chen, Y, Shoichet, B.K.
登録日2009-02-01
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
3G2Y
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BU of 3g2y by Molmil
CTX-M-9 class A beta-lactamase complexed with compound 1 (GF4)
分子名称: 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE
著者Chen, Y, Shoichet, B.K.
登録日2009-02-01
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
3GV9
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BU of 3gv9 by Molmil
AmpC beta-lactamase in complex with Fragment-based Inhibitor
分子名称: 3-(acetylamino)thiophene-2-carboxylic acid, Beta-lactamase, DI(HYDROXYETHYL)ETHER, ...
著者Teotico, D.T, Shoichet, B.K.
登録日2009-03-30
公開日2009-04-14
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
3GRJ
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BU of 3grj by Molmil
AmpC beta-lactamase in complex with Fragment-based Inhibitor
分子名称: 2-phenyl-1H-imidazole-4-carboxylic acid, Beta-lactamase, DI(HYDROXYETHYL)ETHER, ...
著者Teotico, D.T, Shoichet, B.K.
登録日2009-03-25
公開日2009-04-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
3GSG
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BU of 3gsg by Molmil
AmpC beta-lactamase in complex with Fragment-based Inhibitor
分子名称: (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ...
著者Teotico, D.T, Shoichet, B.K.
登録日2009-03-26
公開日2009-04-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009

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