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4UA4
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BU of 4ua4 by Molmil
Structure of the VIM-2 Metallo-beta-Lactamase in Complex with a Bisthiazolidine Inhibitor
Descriptor: (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Beta-lactamase class B VIM-2, GLYCEROL, ...
Authors:Spencer, J.
Deposit date:2014-08-08
Release date:2014-09-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structure of the VIM-2 Metallo-beta-Lactamase in Complex with a Bisthiazolidine Inhibitor
To Be Published
2AIO
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BU of 2aio by Molmil
Metallo beta lactamase L1 from Stenotrophomonas maltophilia complexed with hydrolyzed moxalactam
Descriptor: (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID, Metallo-beta-lactamase L1, SULFATE ION, ...
Authors:Spencer, J, Read, J, Sessions, R.B, Howell, S, Blackburn, G.M, Gamblin, S.J.
Deposit date:2005-07-30
Release date:2005-10-11
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Antibiotic Recognition by Binuclear Metallo-beta-Lactamases Revealed by X-ray Crystallography
J.Am.Chem.Soc., 127, 2005
3IT5
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BU of 3it5 by Molmil
Crystal Structure of the LasA Virulence Factor from Pseudomonas aeruginosa
Descriptor: Protease lasA, ZINC ION
Authors:Spencer, J, Murphy, L.M, Conners, R, Sessions, R.B, Gamblin, S.J.
Deposit date:2009-08-27
Release date:2009-11-17
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the LasA virulence factor from Pseudomonas aeruginosa: substrate specificity and mechanism of M23 metallopeptidases.
J.Mol.Biol., 396, 2010
3IT7
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BU of 3it7 by Molmil
Crystal Structure of the LasA virulence factor from Pseudomonas aeruginosa
Descriptor: GLYCEROL, L(+)-TARTARIC ACID, Protease lasA, ...
Authors:Spencer, J, Murphy, L.M, Conners, R, Sessions, R.B, Gamblin, S.J.
Deposit date:2009-08-27
Release date:2009-11-17
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Crystal structure of the LasA virulence factor from Pseudomonas aeruginosa: substrate specificity and mechanism of M23 metallopeptidases.
J.Mol.Biol., 396, 2010
2QIN
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BU of 2qin by Molmil
Stenotrophomonas maltophilia L1 Metallo-beta-Lactamase Asp-120 Cys mutant
Descriptor: MAGNESIUM ION, Metallo-beta-lactamase L1, ZINC ION
Authors:Spencer, J.
Deposit date:2007-07-05
Release date:2007-08-14
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structural Basis for the Role of Asp-120 in Metallo-beta-lactamases.
Biochemistry, 46, 2007
5EV6
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BU of 5ev6 by Molmil
Crystal structure of the native, di-zinc metallo-beta-lactamase IMP-1
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Beta-lactamase IMP-1, ...
Authors:Spencer, J, Hinchliffe, P.
Deposit date:2015-11-19
Release date:2016-06-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.984 Å)
Cite:Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
4WD6
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BU of 4wd6 by Molmil
Crystal Structure of DIM-1 metallo-beta-lactamase
Descriptor: Metallo-beta-lactamase, ZINC ION
Authors:Booth, M.P.S, Kosmopoulou, M, Spencer, J.
Deposit date:2014-09-07
Release date:2014-09-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of DIM-1 metallo-beta-lactamase
To Be Published
3SD9
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BU of 3sd9 by Molmil
Crystal structure of serratia fonticola SFH-I: Source of the nucleophile in the catalytic mechanism of mono-zinc metallo-beta-lactamases
Descriptor: Beta-lactamase, ZINC ION
Authors:Fonseca, F, Saavedra, M.J, Correia, A, Spencer, J.
Deposit date:2011-06-08
Release date:2011-07-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Crystal Structure of Serratia fonticola Sfh-I: Activation of the Nucleophile in Mono-Zinc Metallo-beta-Lactamases
To be Published, 2011
7O0O
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BU of 7o0o by Molmil
Crystal structure of the B3 metallo-beta-lactamase L1 with hydrolysed ertapenem
Descriptor: (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2021-03-26
Release date:2021-10-13
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-beta-Lactamase in the Imine Form.
J.Chem.Inf.Model., 61, 2021
2Y8A
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BU of 2y8a by Molmil
VIM-7 with Oxidised. Structural and computational investigations of VIM-7: Insights into the substrate specificity of VIM metallo-beta- lactamases
Descriptor: MAGNESIUM ION, METALLO-B-LACTAMASE, UNKNOWN ATOM OR ION, ...
Authors:Saradhi, P, Leiros, H.-K.S, Ahmad, R, Spencer, J, Leiros, I, Walsh, T.R, Sundsfjord, A, Samuelsen, O.
Deposit date:2011-02-03
Release date:2011-06-15
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structural and Computational Investigations of Vim- 7: Insights Into the Substrate Specificity of Vim Metallo-Beta-Lactamases
J.Mol.Biol., 411, 2011
6TD0
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BU of 6td0 by Molmil
Crystal structure of vaborbactam bound to KPC-2
Descriptor: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, SULFATE ION, ...
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2019-11-07
Release date:2020-01-22
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Cyclic boronates as versatile scaffolds for KPC-2 beta-lactamase inhibition.
Rsc Med Chem, 11, 2020
8BW4
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BU of 8bw4 by Molmil
PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
Descriptor: (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide, PH-interacting protein
Authors:Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F.
Deposit date:2022-12-06
Release date:2022-12-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
8BW3
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BU of 8bw3 by Molmil
PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
Descriptor: (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein
Authors:Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F.
Deposit date:2022-12-06
Release date:2022-12-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
8BW2
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BU of 8bw2 by Molmil
PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
Descriptor: (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide, PH-interacting protein
Authors:Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F.
Deposit date:2022-12-06
Release date:2022-12-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
9ENX
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BU of 9enx by Molmil
Enmetazobactam-Derived GES-1 Acyl-Enzyme
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enmetazobactam derived trans-enamine adduct, ...
Authors:Beer, M, Hinchliffe, P, Spencer, J.
Deposit date:2024-03-13
Release date:2025-03-26
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Enmetazobactam-Derived GES-1 Acyl-Enzyme
To Be Published
9ENY
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BU of 9eny by Molmil
Tazobactam-Derived GES-1 Acyl-Enzyme
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MALONALDEHYDE, beta-lactamase, ...
Authors:Beer, M, Hinchliffe, P, Spencer, J.
Deposit date:2024-03-13
Release date:2025-03-26
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Tazobactam-Derived GES-1 Acyl-Enzyme
To Be Published
9ENV
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BU of 9env by Molmil
Apo GES-1 beta-Lactamase Crystallised with Citric Acid
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, beta-lactamase
Authors:Beer, M, Hinchliffe, P, Spencer, J.
Deposit date:2024-03-13
Release date:2025-03-26
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Apo GES-1 beta-Lactamase Crystallised with Citric Acid
To Be Published
9ENW
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BU of 9enw by Molmil
Apo GES-1 beta-Lactamase
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, beta-lactamase
Authors:Beer, M, Hinchliffe, P, Spencer, J.
Deposit date:2024-03-13
Release date:2025-03-26
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Apo GES-1 beta-Lactamase
To Be Published
6Z21
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BU of 6z21 by Molmil
Crystal structure of deacylation mutant KPC-2 (E166Q)
Descriptor: CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ...
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2020-05-14
Release date:2020-12-23
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.
J.Biol.Chem., 296, 2020
6Z25
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BU of 6z25 by Molmil
Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-4 (E166Q)
Descriptor: ACYLATED CEFTAZIDIME, Beta-lactamase, GLYCEROL, ...
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2020-05-14
Release date:2020-12-23
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.
J.Biol.Chem., 296, 2020
6Z22
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BU of 6z22 by Molmil
Crystal structure of deacylation mutant KPC-4 (E166Q)
Descriptor: Beta-lactamase, GLYCEROL, SULFATE ION
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2020-05-14
Release date:2020-12-23
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.
J.Biol.Chem., 296, 2020
9FBT
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BU of 9fbt by Molmil
Structure of KPC-2 complexed with benzoxaborole AK-431
Descriptor: 2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ...
Authors:Beer, M, Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2024-05-14
Release date:2025-05-28
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Structure of KPC-2 complexed with benzoxaborole AK-431
To Be Published
9F0U
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BU of 9f0u by Molmil
Structure of KPC-2 complexed with benzoxaborole AK-425
Descriptor: (9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ...
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2024-04-17
Release date:2025-04-30
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Structure of KPC-2 complexed with benzoxaborole AK-425
To Be Published
6Z23
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BU of 6z23 by Molmil
Acylenzyme complex of cefotaxime bound to deacylation mutant KPC-2 (E166Q)
Descriptor: CEFOTAXIME, C3' cleaved, open, ...
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2020-05-14
Release date:2020-12-23
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.
J.Biol.Chem., 296, 2020
6Z24
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BU of 6z24 by Molmil
Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-2 (E166Q)
Descriptor: ACYLATED CEFTAZIDIME, Carbapenem-hydrolyzing beta-lactamase KPC, SULFATE ION
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2020-05-14
Release date:2020-12-23
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.
J.Biol.Chem., 296, 2020

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