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5G18
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BU of 5g18 by Molmil
Direct Observation of Active-site Protonation States in a Class A beta lactamase with a monobactam substrate
分子名称: 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, BETA-LACTAMASE CTX-M-97, SULFATE ION
著者Vandavasi, V.G, Weiss, K.L, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L.
登録日2016-03-23
公開日2016-11-09
最終更新日2019-10-23
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
8AF7
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Room temperature SSX crystal structure of CTX-M-14 (10K dataset)
分子名称: Beta-lactamase, SULFATE ION
著者Oberthuer, D, Perbandt, M, Prester, A, Rohde, H, Betzel, C, Yefanov, O.
登録日2022-07-15
公開日2022-11-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive.
Iucrj, 9, 2022
8AF8
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Room temperature SSX crystal structure of CTX-M-14 (5K dataset)
分子名称: Beta-lactamase, SULFATE ION
著者Oberthuer, D, Perbandt, M, Prester, A, Rohde, H, Betzel, C, Yefanov, O.
登録日2022-07-15
公開日2022-11-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive.
Iucrj, 9, 2022
8B2W
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BU of 8b2w by Molmil
Millisecond cryo-trapping by the spitrobot crystal plunger, CTX-M-14 E166A, Ampicillin, 500 MS
分子名称: (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase
著者Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Doepke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C.
登録日2022-09-14
公開日2023-05-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography.
Nat Commun, 14, 2023
8B3M
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Millisecond cryo-trapping by the spitrobot crystal plunger, CTXM-14 Avibactam complex, SSX, 1 sec
分子名称: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase
著者Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Doepke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C.
登録日2022-09-16
公開日2023-05-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography.
Nat Commun, 14, 2023
8B2O
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Millisecond cryo-trapping by the spitrobot crystal plunger, CTX-M-14 E166A, Ampicillin, 5 sec
分子名称: (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase
著者Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Doepke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C.
登録日2022-09-14
公開日2023-05-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography.
Nat Commun, 14, 2023
8B2V
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BU of 8b2v by Molmil
Millisecond cryo-trapping by the spitrobot crystal plunger, CTX-M-14 E166A Ampicillin, 1 sec
分子名称: (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase
著者Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Doepke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C.
登録日2022-09-14
公開日2023-05-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography.
Nat Commun, 14, 2023
8BTW
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BU of 8btw by Molmil
Structure of D179N BlaC from Mycobacterium tuberculosis in complex with vaborbactam
分子名称: Beta-lactamase, GLYCEROL, PHOSPHATE ION, ...
著者Chikunova, A, Bruenle, S, Ubbink, M.
登録日2022-12-02
公開日2023-07-05
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Asp179 in the class A beta-lactamase from Mycobacterium tuberculosis is a conserved yet not essential residue due to epistasis.
Febs J., 290, 2023
8BTU
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BU of 8btu by Molmil
Structure of D179N BlaC from Mycobacterium tuberculosis
分子名称: Beta-lactamase
著者Chikunova, A, Bruenle, S, Ubbink, M.
登録日2022-11-30
公開日2023-07-05
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Asp179 in the class A beta-lactamase from Mycobacterium tuberculosis is a conserved yet not essential residue due to epistasis.
Febs J., 290, 2023
8BTV
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Structure of D179N BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of sulbactam
分子名称: Beta-lactamase, GLYCEROL, PHOSPHATE ION, ...
著者Chikunova, A, Bruenle, S, Ubbink, M.
登録日2022-12-02
公開日2023-07-05
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Asp179 in the class A beta-lactamase from Mycobacterium tuberculosis is a conserved yet not essential residue due to epistasis.
Febs J., 290, 2023
8BV4
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BU of 8bv4 by Molmil
Structure of BlaC from Mycobacterium tuberculosis in complex with vaborbactam
分子名称: Beta-lactamase, GLYCEROL, PHOSPHATE ION, ...
著者Chikunova, A, Bruenle, S, Ubbink, M.
登録日2022-12-01
公開日2023-07-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Asp179 in the class A beta-lactamase from Mycobacterium tuberculosis is a conserved yet not essential residue due to epistasis.
Febs J., 290, 2023
8AKK
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BU of 8akk by Molmil
Acyl-enzyme complex of imipenem bound to deacylation mutant KPC-2 (E166Q)
分子名称: (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ...
著者Tooke, C.L, Hinchliffe, P, Spencer, J.
登録日2022-07-29
公開日2023-03-08
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
8AKI
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BU of 8aki by Molmil
Acyl-enzyme complex of ampicillin bound to deacylation mutant KPC-2 (E166Q)
分子名称: (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ...
著者Tooke, C.L, Hinchliffe, P, Spencer, J.
登録日2022-07-29
公開日2023-03-08
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
8AKM
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Acyl-enzyme complex of ertapenem bound to deacylation mutant KPC-2 (E166Q)
分子名称: Carbapenem-hydrolyzing beta-lactamase KPC, Ertapenem, GLYCEROL, ...
著者Tooke, C.L, Hinchliffe, P, Spencer, J.
登録日2022-07-29
公開日2023-03-08
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
8AKJ
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Acyl-enzyme complex of cephalothin bound to deacylation mutant KPC-2 (E166Q)
分子名称: 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ...
著者Tooke, C.L, Hinchliffe, P, Spencer, J.
登録日2022-07-29
公開日2023-03-08
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
8AKL
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BU of 8akl by Molmil
Acyl-enzyme complex of meropenem bound to deacylation mutant KPC-2 (E166Q)
分子名称: (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ...
著者Tooke, C.L, Hinchliffe, P, Spencer, J.
登録日2022-07-29
公開日2023-03-08
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
6D15
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BU of 6d15 by Molmil
Crystal structure of KPC-2 complexed with compound 1
分子名称: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
著者Pemberton, O.A, Chen, Y.
登録日2018-04-11
公開日2019-04-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
6D16
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Crystal structure of KPC-2 complexed with compound 2
分子名称: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
著者Pemberton, O.A, Chen, Y.
登録日2018-04-11
公開日2019-04-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
6CYQ
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BU of 6cyq by Molmil
Crystal structure of CTX-M-14 S70G/N106S beta-lactamase in complex with hydrolyzed cefotaxime
分子名称: (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, GLYCEROL
著者Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T.
登録日2018-04-06
公開日2018-10-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.698 Å)
主引用文献Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance.
J. Biol. Chem., 293, 2018
6CYN
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CTX-M-14 N106S/D240G mutant
分子名称: Beta-lactamase
著者Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T.
登録日2018-04-06
公開日2018-10-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance.
J. Biol. Chem., 293, 2018
6D19
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BU of 6d19 by Molmil
Crystal structure of KPC-2 complexed with compound 9
分子名称: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
著者Pemberton, O.A, Chen, Y.
登録日2018-04-11
公開日2019-04-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
6D3G
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BU of 6d3g by Molmil
PER-2 class A extended-spectrum beta-lactamase crystal structure in complex with avibactam at 2.4 Angstrom resolution
分子名称: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, TETRAETHYLENE GLYCOL
著者Power, P, Ruggiero, M, Gutkind, G, Bonomo, R, Klinke, S.
登録日2018-04-16
公開日2019-04-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.398 Å)
主引用文献Structural Insights into the Inhibition of the Extended-Spectrum beta-Lactamase PER-2 by Avibactam.
Antimicrob.Agents Chemother., 63, 2019
6D17
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Crystal structure of KPC-2 complexed with compound 3
分子名称: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
著者Pemberton, O.A, Chen, Y.
登録日2018-04-11
公開日2019-04-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
6CYU
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BU of 6cyu by Molmil
Crystal structure of CTX-M-14 S70G/N106S/D240G beta-lactamase in complex with hydrolyzed cefotaxime
分子名称: (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase
著者Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T.
登録日2018-04-06
公開日2018-10-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance.
J. Biol. Chem., 293, 2018
6D18
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Crystal structure of KPC-2 complexed with compound 6
分子名称: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
著者Pemberton, O.A, Chen, Y.
登録日2018-04-11
公開日2019-04-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019

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