8F3X
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![BU of 8f3x by Molmil](/molmil-images/mine/8f3x) | Crystal structure of Penicillin Binding Protein 5 (PBP5) Poly-Gly variant apo form from Enterococcus faecium | Descriptor: | Penicillin binding protein 5, SULFATE ION | Authors: | Schoenle, M.V, D'Andrea, E.D, Choy, M.S, Peti, W, Page, R. | Deposit date: | 2022-11-10 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam antibiotics To Be Published
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8F3Y
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![BU of 8f3y by Molmil](/molmil-images/mine/8f3y) | Crystal structure of Penicillin Binding Protein 5 (PBP5) Poly-Gly variant penicillin bound form from Enterococcus faecium | Descriptor: | OPEN FORM - PENICILLIN G, Penicillin binding protein 5, SULFATE ION | Authors: | Schoenle, M.V, D'Andrea, E.D, Choy, M.S, Peti, W, Page, R. | Deposit date: | 2022-11-10 | Release date: | 2023-11-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam antibiotics To Be Published
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8F3V
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![BU of 8f3v by Molmil](/molmil-images/mine/8f3v) | Crystal structure of Penicillin Binding Protein 5 (PBP5) PAPAPAP variant apo form from Enterococcus faecium | Descriptor: | Penicillin binding protein 5, SULFATE ION | Authors: | Schoenle, M.V, D'Andrea, E.D, Choy, M.S, Peti, W, Page, R. | Deposit date: | 2022-11-10 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam antibiotics To Be Published
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5OIZ
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![BU of 5oiz by Molmil](/molmil-images/mine/5oiz) | Penicillin-Binding Protein 2X (PBP2X) from Streptococcus pneumoniae in complex with oxacillin | Descriptor: | (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid, Penicillin-binding protein 2X | Authors: | Bernardo-Garcia, N, Hermoso, J.A. | Deposit date: | 2017-07-20 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Allostery, Recognition of Nascent Peptidoglycan, and Cross-linking of the Cell Wall by the Essential Penicillin-Binding Protein 2x of Streptococcus pneumoniae. ACS Chem. Biol., 13, 2018
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5OJ1
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![BU of 5oj1 by Molmil](/molmil-images/mine/5oj1) | Penicillin Binding Protein 2x (PBP2x) from S.pneumoniae in complex with Oxacillin and a tetrasaccharide | Descriptor: | (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid, Penicillin-binding protein 2X, SODIUM ION | Authors: | Bernardo-Garcia, N, Hermoso, J.A. | Deposit date: | 2017-07-20 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Allostery, Recognition of Nascent Peptidoglycan, and Cross-linking of the Cell Wall by the Essential Penicillin-Binding Protein 2x of Streptococcus pneumoniae. ACS Chem. Biol., 13, 2018
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5OJ0
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![BU of 5oj0 by Molmil](/molmil-images/mine/5oj0) | |
5OAU
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![BU of 5oau by Molmil](/molmil-images/mine/5oau) | |
5KMW
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![BU of 5kmw by Molmil](/molmil-images/mine/5kmw) | TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex | Descriptor: | Beta-lactamase Toho-1, OPEN FORM - PENICILLIN G, PENICILLIN G, ... | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Ginell, S.L. | Deposit date: | 2016-06-27 | Release date: | 2017-03-01 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex to be published
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1BZA
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![BU of 1bza by Molmil](/molmil-images/mine/1bza) | BETA-LACTAMASE TOHO-1 FROM ESCHERICHIA COLI TUH12191 | Descriptor: | BETA-LACTAMASE, SULFATE ION | Authors: | Ibuka, A, Taguchi, A, Ishiguro, M, Fushinobu, S, Ishii, Y, Kamitori, S, Okuyama, K, Yamaguchi, K, Konno, M, Matsuzawa, H. | Deposit date: | 1998-10-28 | Release date: | 1999-04-27 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the E166A mutant of extended-spectrum beta-lactamase Toho-1 at 1.8 A resolution. J.Mol.Biol., 285, 1999
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1WE4
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![BU of 1we4 by Molmil](/molmil-images/mine/1we4) | |
6C7A
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![BU of 6c7a by Molmil](/molmil-images/mine/6c7a) | Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
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6C78
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![BU of 6c78 by Molmil](/molmil-images/mine/6c78) | Substrate Binding Induces Conformational Changes In A Class A Beta Lactamase That Primes It For Catalysis | Descriptor: | Beta-lactamase Toho-1 | Authors: | Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M, Coates, L. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | NEUTRON DIFFRACTION (1.75 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
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6C79
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![BU of 6c79 by Molmil](/molmil-images/mine/6c79) | Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, Beta-lactamase Toho-1, SULFATE ION | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
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2XR0
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![BU of 2xr0 by Molmil](/molmil-images/mine/2xr0) | Room temperature X-ray structure of the perdeuterated Toho-1 R274N R276N double mutant beta-lactamase | Descriptor: | SULFATE ION, TOHO-1 BETA-LACTAMASE | Authors: | Tomanicek, S.J, Wang, K.K, Weiss, K.L, Blakeley, M.P, Cooper, J, Chen, Y, Coates, L. | Deposit date: | 2010-09-08 | Release date: | 2010-12-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Active Site Protonation States of Perdeuterated Toho-1 Beta-Lactamase Determined by Neutron Diffraction Support a Role for Glu166 as the General Base in Acylation. FEBS Lett., 585, 2011
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4BD0
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![BU of 4bd0 by Molmil](/molmil-images/mine/4bd0) | X-ray structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1, SULFATE ION | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | Deposit date: | 2012-10-04 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.207 Å) | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction. J.Biol.Chem., 288, 2013
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4C3Q
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![BU of 4c3q by Molmil](/molmil-images/mine/4c3q) | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) at 100K | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1 | Authors: | Coates, L, Tomanicek, S.J, Schrader, T, Weiss, K.L, Ng, J.D, Ostermann, A. | Deposit date: | 2013-08-26 | Release date: | 2014-07-09 | Last modified: | 2017-03-22 | Method: | NEUTRON DIFFRACTION (2.2 Å) | Cite: | Cryogenic Neutron Protein Crystallography: Routine Methods and Potential Benefits J.Appl.Crystallogr., 47, 2014
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4BD1
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![BU of 4bd1 by Molmil](/molmil-images/mine/4bd1) | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, TOHO-1 BETA-LACTAMASE | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | Deposit date: | 2012-10-04 | Release date: | 2013-01-16 | Last modified: | 2017-03-22 | Method: | NEUTRON DIFFRACTION (2.002 Å) | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction. J.Biol.Chem., 288, 2013
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5A91
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![BU of 5a91 by Molmil](/molmil-images/mine/5a91) | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5A92
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![BU of 5a92 by Molmil](/molmil-images/mine/5a92) | 15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2018-10-03 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5A90
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![BU of 5a90 by Molmil](/molmil-images/mine/5a90) | 100K Neutron Ligand Free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | BETA-LACTAMASE CTX-M-97 | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (1.7 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5A93
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![BU of 5a93 by Molmil](/molmil-images/mine/5a93) | 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5KSC
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![BU of 5ksc by Molmil](/molmil-images/mine/5ksc) | E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate | Descriptor: | 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 Toho-1 | Authors: | Vandavasi, V.G, Langan, P.S, Weiss, K, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | Deposit date: | 2016-07-08 | Release date: | 2016-11-09 | Last modified: | 2019-12-04 | Method: | NEUTRON DIFFRACTION (2.1 Å) | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate. Antimicrob. Agents Chemother., 61, 2017
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5G18
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![BU of 5g18 by Molmil](/molmil-images/mine/5g18) | Direct Observation of Active-site Protonation States in a Class A beta lactamase with a monobactam substrate | Descriptor: | 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 | Authors: | Vandavasi, V.G, Weiss, K.L, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | Deposit date: | 2016-03-23 | Release date: | 2016-11-09 | Last modified: | 2019-10-23 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate. Antimicrob. Agents Chemother., 61, 2017
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1IYS
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![BU of 1iys by Molmil](/molmil-images/mine/1iys) | Crystal Structure of Class A beta-Lactamase Toho-1 | Descriptor: | BETA-LACTAMASE TOHO-1, SULFATE ION | Authors: | Ibuka, A.S, Ishii, Y, Yamaguchi, K, Matsuzawa, H, Sakai, H. | Deposit date: | 2002-09-06 | Release date: | 2003-10-14 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of Extended-Spectrum beta-Lactamase Toho-1: Insights into the Molecular Mechanism for
Catalytic Reaction and Substrate Specificity Expansion Biochemistry, 42, 2003
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1IYO
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![BU of 1iyo by Molmil](/molmil-images/mine/1iyo) | Toho-1 beta-Lactamase In Complex With Cefotaxime | Descriptor: | CEFOTAXIME, C3' cleaved, open, ... | Authors: | Shimamura, T, Ibuka, A, Fushinobu, S, Wakagi, T, Ishiguro, M, Ishii, Y, Matsuzawa, H. | Deposit date: | 2002-09-04 | Release date: | 2002-12-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Acyl-intermediate Structures of the Extended-spectrum Class A beta -Lactamase, Toho-1, in Complex with Cefotaxime, Cephalothin, and Benzylpenicillin. J.Biol.Chem., 277, 2002
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