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PDB: 268 件
4W53
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T4 Lysozyme L99A with Toluene Bound
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, TOLUENE
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W56
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T4 Lysozyme L99A with sec-Butylbenzene Bound
分子名称: (2R)-butan-2-ylbenzene, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W59
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T4 Lysozyme L99A with n-Hexylbenzene Bound
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, hexylbenzene
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
9C81
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X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid, AmpC Beta-lactamase
著者Liu, F, Shoichet, B.K, Bassim, V.
登録日2024-06-11
公開日2024-06-19
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C8J
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X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: AmpC Beta-lactamase, N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
著者Liu, F, Shoichet, B.K.
登録日2024-06-12
公開日2024-06-19
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C84
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X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: 3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide, AmpC Beta-lactamase
著者Liu, F, Shoichet, B.K.
登録日2024-06-12
公開日2024-06-19
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C6P
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X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: 3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide, AmpC Beta-lactamase
著者Liu, F, Shoichet, B.K.
登録日2024-06-08
公開日2024-06-19
実験手法X-RAY DIFFRACTION (1.663 Å)
主引用文献Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
9C83
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X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: AmpC Beta-lactamase, N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
著者Liu, F, Shoichet, B.K.
登録日2024-06-11
公開日2024-06-19
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
8DIC
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Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIB
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Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIG
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Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIF
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Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DII
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Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide, 3C-like proteinase nsp5
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIH
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Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIE
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BU of 8die by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
1FCM
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CRYSTAL STRUCTURE OF THE E.COLI AMPC BETA-LACTAMASE MUTANT Q120L/Y150E COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, CLOXACILLIN
分子名称: BETA-LACTAMASE, CLOXACILLIN (OPEN FORM)
著者Patera, A, Blaszczak, L.C, Shoichet, B.K.
登録日2000-07-18
公開日2000-12-04
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
1FCO
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CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM
分子名称: (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid, BETA-LACTAMASE
著者Patera, A, Blaszczak, L.C, Shoichet, B.K.
登録日2000-07-19
公開日2000-12-04
最終更新日2017-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
1FSW
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AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CEPHALOTHINBORONIC ACID
分子名称: CEPHALOSPORINASE, N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID, PHOSPHATE ION
著者Caselli, E, Powers, R.A, Blaszczak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K.
登録日2000-09-11
公開日2001-03-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
1FCN
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Crystal Structure of the E. Coli AMPC Beta-Lactamase Mutant Q120L/Y150E Covalently Acylated with the Substrate Beta-Lactam LORACARBEF
分子名称: BETA-LACTAMASE, LORACABEF (Open form)
著者Patera, A, Blaszczak, L.C, Shoichet, B.K.
登録日2000-07-18
公開日2000-12-04
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
8DID
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BU of 8did by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
1FSY
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AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CLOXACILLINBORONIC ACID
分子名称: CEPHALOSPORINASE, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID, PHOSPHATE ION
著者Caselli, E, Powers, R.A, Blasczcak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K.
登録日2000-09-11
公開日2001-03-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
1GA9
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID)
分子名称: 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID, BETA-LACTAMASE, PHOSPHATE ION, ...
著者Tondi, D, Powers, R.A, Caselli, E, Negri, M.C, Blazquez, J, Costi, M.P, Shoichet, B.K.
登録日2000-11-29
公開日2001-07-25
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase.
Chem.Biol., 8, 2001
4E3L
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Crystal structure of AmpC beta-lactamase in complex with a 3-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3K
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Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl pyridine sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.4299 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3N
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Crystal structure of AmpC beta-lactamase in complex with a 2-trifluoromethyl-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012

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