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5MOX
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BU of 5mox by Molmil
OXA-10 Avibactam complex with bound CO2
分子名称: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CARBON DIOXIDE, ...
著者Brem, J.
登録日2016-12-14
公開日2017-07-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献(13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
5MNU
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BU of 5mnu by Molmil
OXA-10 Avibactam complex with bound bromide
分子名称: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, BROMIDE ION, Beta-lactamase OXA-10, ...
著者Brem, J, McDonough, M, Clifton, I.
登録日2016-12-13
公開日2017-07-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献(13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
5N4S
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BU of 5n4s by Molmil
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
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
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
5N55
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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
5MOZ
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BU of 5moz by Molmil
OXA-10 Avibactam complex with bound Iodide
分子名称: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CHLORIDE ION, ...
著者Brem, J.
登録日2016-12-15
公開日2017-07-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献(13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
5LCF
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BU of 5lcf by Molmil
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
4NQ6
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BU of 4nq6 by Molmil
Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 complexed with compound L-CS319
分子名称: (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Beta-lactamase 2, POTASSIUM ION, ...
著者Gonzalez, J.M, Gonzalez, M.M, Vila, A.J.
登録日2013-11-23
公開日2014-11-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5FQ9
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BU of 5fq9 by Molmil
Crystal structure of the OXA10 with 1C
分子名称: (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, ACETATE ION, BETA-LACTAMASE OXA-10, ...
著者Brem, J, McDonough, M.A, Cain, R, Clifton, I, Fishwick, C.W.G, Schofield, C.J.
登録日2015-12-08
公開日2016-08-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
5FQC
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BU of 5fqc by Molmil
Crystal structure of the metallo-beta-lactamase VIM-2 with 2C
分子名称: (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE, DIMETHYL SULFOXIDE, ...
著者Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J.
登録日2015-12-08
公開日2016-08-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.449 Å)
主引用文献Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
5FQB
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BU of 5fqb by Molmil
Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase with 2C
分子名称: (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE 2, GLYCEROL, ...
著者Cahill, S.T, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2015-12-08
公開日2016-08-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.899 Å)
主引用文献Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
2FX4
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BU of 2fx4 by Molmil
Bovine trypsin bound by 4-piperidinebutyrate to make acylenzyme complex
分子名称: 4-PIPERIDINEBUTYRATE, CALCIUM ION, trypsin
著者Katz, B.A.
登録日2006-02-03
公開日2006-02-14
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006
2FX6
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BU of 2fx6 by Molmil
bovine trypsin complexed with 2-aminobenzamidazole
分子名称: 2H-BENZOIMIDAZOL-2-YLAMINE, CALCIUM ION, Trypsin
著者Katz, B.A.
登録日2006-02-03
公開日2006-02-14
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006
2FWW
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BU of 2fww by Molmil
human beta-tryptase II complexed with 4-piperidinebutyrate to make acylenzyme
分子名称: 4-PIPERIDINEBUTYRATE, Tryptase beta-2
著者Katz, B.A.
登録日2006-02-03
公開日2006-02-14
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006
2FPZ
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BU of 2fpz by Molmil
Human tryptase with 2-amino benzimidazole
分子名称: 2H-BENZOIMIDAZOL-2-YLAMINE, Tryptase beta-2
著者Somoza, J.R.
登録日2006-01-17
公開日2006-03-07
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006
2FS8
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BU of 2fs8 by Molmil
Human beta-tryptase II with inhibitor CRA-29382
分子名称: ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE, Tryptase beta-2
著者Somoza, J.R.
登録日2006-01-21
公開日2006-03-21
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006
5ENJ
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BU of 5enj by Molmil
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-14 N11530 (SGC - Diamond I04-1 fragment screening)
分子名称: MAGNESIUM ION, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide
著者Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-11-09
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
5ENH
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BU of 5enh by Molmil
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-12 N11528 (SGC - Diamond I04-1 fragment screening)
分子名称: PH-interacting protein, ~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
著者Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-11-09
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
5ENB
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BU of 5enb by Molmil
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with o-Tolylthiourea (SGC - Diamond I04-1 fragment screening)
分子名称: 1,2-ETHANEDIOL, 1-(2-methylphenyl)thiourea, PH-interacting protein
著者Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-11-09
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
5ENI
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BU of 5eni by Molmil
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-13 N11537 (SGC - Diamond I04-1 fragment screening)
分子名称: PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
著者Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-11-09
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
5ENC
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BU of 5enc by Molmil
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with N-(2,6-Dichlorobenzyl)acetamide (SGC - Diamond I04-1 fragment screening)
分子名称: 1,2-ETHANEDIOL, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
著者Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-11-09
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016

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