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7XBO
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Crystal Structure of 10-dml-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238
分子名称: (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, Cytochrome P450 monooxygenase PikC, DI(HYDROXYETHYL)ETHER, ...
著者Li, G.B, Pan, Y.J, Li, S.Y, Gao, X.
登録日2022-03-21
公開日2023-02-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献New mechanistic insight of cytochrome P450 PikC gained from site-specific mutagenesis by non-coding amino acids
Nat Commun, 2023
7XBN
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Crystal Structure of YC-17-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238
分子名称: 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, Cytochrome P450 monooxygenase PikC, DI(HYDROXYETHYL)ETHER, ...
著者Li, G.B, Pan, Y.J, Li, S.Y, Gao, X.
登録日2022-03-21
公開日2023-02-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献New mechanistic insight of cytochrome P450 PikC gained from site-specific mutagenesis by non-coding amino acids
Nat Commun, 2023
7XBM
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Crystal Structure of cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238
分子名称: CACODYLATE ION, Cytochrome P450 monooxygenase PikC, DI(HYDROXYETHYL)ETHER, ...
著者Li, G.B, Pan, Y.J, Li, S.Y, Gao, X.
登録日2022-03-21
公開日2023-02-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structure of cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238
Nat Commun, 2023
7BQA
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BU of 7bqa by Molmil
Crystal structure of ASFV p35
分子名称: 60 kDa polyprotein
著者Li, G.B, Fu, D, Chen, C, Guo, Y.
登録日2020-03-24
公開日2020-06-24
最終更新日2021-05-05
実験手法X-RAY DIFFRACTION (2.102 Å)
主引用文献Crystal structure of the African swine fever virus structural protein p35 reveals its role for core shell assembly.
Protein Cell, 11, 2020
6LJB
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Crystal Structure of ASFV pS273R protease
分子名称: Cysteine protease S273R
著者Li, G.B, Liu, X.X, Chen, C, Guo, Y.
登録日2019-12-13
公開日2020-02-26
最終更新日2020-05-13
実験手法X-RAY DIFFRACTION (2.487 Å)
主引用文献Crystal Structure of African Swine Fever Virus pS273R Protease and Implications for Inhibitor Design.
J.Virol., 94, 2020
5LCF
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VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-phenylisoindoline-4-carboxylic acid (compound 30)
分子名称: 3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, MAGNESIUM ION, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2016-06-21
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LE1
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BU of 5le1 by Molmil
VIM-2 metallo-beta-lactamase in complex with 2-(2-chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (compound 16)
分子名称: 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, GLYCEROL, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2016-06-29
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5N4S
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VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3)
分子名称: (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-11
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5N58
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BU of 5n58 by Molmil
di-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)
分子名称: (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid, Class B metallo-beta-lactamase, GLYCEROL, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-13
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.957 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5NAI
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BU of 5nai by Molmil
mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)
分子名称: (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid, Class B metallo-beta-lactamase, FLUORIDE ION, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-28
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5LCH
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VIM-2 metallo-beta-lactamase in complex with (S)-1-allyl-2-(3-methoxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 42)
分子名称: (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid, Metallo-beta-lactamase VIM-2, ZINC ION
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2016-06-21
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LCA
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VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-(3-(trifluoromethyl)phenyl)isoindoline-4-carboxylic acid (compound 17)
分子名称: 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase VIM-2, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2016-06-20
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5N55
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BU of 5n55 by Molmil
mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan (Compound 2)
分子名称: (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan, Class B metallo-beta-lactamase, ZINC ION
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-13
公開日2017-05-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5N4T
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BU of 5n4t by Molmil
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-L-tryptophan (Compound 4)
分子名称: (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid, BENZOIC ACID, Beta-lactamase VIM-2, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-11
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5LM6
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VIM-2 metallo-beta-lactamase in complex with 2-(3-fluoro-4-hydroxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 35)
分子名称: 2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, Metallo-beta-lactamase VIM-2, ...
著者Li, G.-B, Brem, J, Someya, H, McDonough, M.A, Schofield, C.J.
登録日2016-07-29
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
8GUE
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BU of 8gue by Molmil
Crystal Structure of narbomycin-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P450 monooxygenase PikC, ...
著者Li, G.B, Pan, Y.J, Li, S.Y, Gao, X.
登録日2022-09-11
公開日2023-02-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Unnatural activities and mechanistic insights of cytochrome P450 PikC gained from site-specific mutagenesis by non-canonical amino acids.
Nat Commun, 14, 2023
6LJ9
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Crystal Structure of Se-Met ASFV pS273R protease
分子名称: Cysteine protease S273R
著者Li, G.B, Liu, X.X, Chen, C, Guo, Y.
登録日2019-12-13
公開日2020-02-26
最終更新日2020-05-13
実験手法X-RAY DIFFRACTION (2.307 Å)
主引用文献Crystal Structure of African Swine Fever Virus pS273R Protease and Implications for Inhibitor Design.
J.Virol., 94, 2020
6LJN
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Crystal structure of human Sirt5 in complex with the fluorogenic tetrapeptide substrate P15
分子名称: 7-AMINO-4-METHYL-CHROMEN-2-ONE, ACE-HIS-PHE-SER-SLL, NAD-dependent protein deacylase sirtuin-5, ...
著者Chen, Q, Yu, Y.
登録日2019-12-17
公開日2020-10-28
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Sensitive fluorogenic substrates for sirtuin deacylase inhibitor discovery.
Eur.J.Med.Chem., 192, 2020
6LJK
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Crystal structure of human Sirt5 in complex with an internally quenched fluorescent substrate GluIQF
分子名称: BE2-SER-ALA-ILE-LYS-SER-NIY-GLY-SET, GLUTARIC ACID, NAD-dependent protein deacylase sirtuin-5, ...
著者Chen, Q, Yu, Y.
登録日2019-12-17
公開日2020-12-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.394 Å)
主引用文献Sensitive fluorogenic substrates for sirtuin deacylase inhibitor discovery.
Eur.J.Med.Chem., 192, 2020
6KZ6
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BU of 6kz6 by Molmil
Crystal structure of ASFV dUTPase
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, E165R, MAGNESIUM ION
著者Guo, Y, Chen, C, Li, G.B, Cao, L, Wang, C.W.
登録日2019-09-23
公開日2019-11-13
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.187 Å)
主引用文献Structural Insight into African Swine Fever Virus dUTPase Reveals a Novel Folding Pattern in the dUTPase Family.
J.Virol., 94, 2020
5EZY
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BU of 5ezy by Molmil
Crystal structure of T2R-TTL-taccalonolide AJ complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Wang, Y, Yu, Y, Chen, Q, Yang, J.
登録日2015-11-27
公開日2017-01-11
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Mechanism of microtubule stabilization by taccalonolide AJ
Nat Commun, 8, 2017
8XGY
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BU of 8xgy by Molmil
Crystal structure of human Golgi resident glutaminyl cyclase in complex with (R,Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((1-acetylpyrrolidin-3-yl)oxy)indolin-2-one
分子名称: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-[(3~{R})-1-ethanoylpyrrolidin-3-yl]oxy-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION
著者Li, G.-B, Wang, X.-Y.
登録日2023-12-16
公開日2024-06-12
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
8XGT
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Crystal structure of human secretory glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one
分子名称: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION
著者Li, G.-B, Wang, X.-Y.
登録日2023-12-15
公開日2024-06-12
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.813 Å)
主引用文献X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
8XGB
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Crystal structure of human secretory glutaminyl cyclase in complex with (S)-1-(1H-benzo[d]imidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one
分子名称: (5~{S})-1-(3~{H}-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION
著者Li, G.-B, Wang, X.-Y.
登録日2023-12-15
公開日2024-06-12
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (3.24 Å)
主引用文献X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
8XGA
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Crystal structure of human Golgi resident glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one
分子名称: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase-like protein, ZINC ION
著者Li, G.-B, Wang, X.-Y.
登録日2023-12-15
公開日2024-06-12
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (3.537 Å)
主引用文献X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024

 

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