153D
 
 | | CRYSTAL STRUCTURE OF A MISPAIRED DODECAMER, D(CGAGAATTC(O6ME)GCG)2, CONTAINING A CARCINOGENIC O6-METHYLGUANINE | | Descriptor: | DNA (5'-D(*CP*GP*AP*GP*AP*AP*TP*TP*CP*(6OG)P*CP*G)-3') | | Authors: | Ginell, S.L, Vojtechovsky, J, Gaffney, B, Jones, R, Berman, H.M. | | Deposit date: | 1993-12-16 | | Release date: | 1994-01-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of a mispaired dodecamer, d(CGAGAATTC(O6Me)GCG)2, containing a carcinogenic O6-methylguanine
Biochemistry, 33, 1994
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1D24
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5K69
 | | Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T224 | | Descriptor: | (2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, GLYCEROL, L,D-transpeptidase 2 | | Authors: | Lamichhane, G, Ginell, S.L, Kumar, P. | | Deposit date: | 2016-05-24 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Non-classical transpeptidases yield insight into new antibacterials.
Nat. Chem. Biol., 13, 2017
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3UBI
 | | The Absence of Tertiary Interactions in a Self-Assembled DNA Crystal Structure | | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*CP*GP*TP*AP*CP*TP*CP*G)-3'), DNA (5'-D(*TP*CP*TP*GP*AP*TP*GP*AP*GP*GP*CP*TP*GP*C)-3'), DNA (5'-D(P*CP*CP*GP*AP*GP*TP*AP*CP*GP*AP*CP*GP*AP*CP*AP*AP*G)-3'), ... | | Authors: | Nguyen, N, Birktoft, J.J, Sha, R, Wang, T, Zheng, J, Constantinou, P.E, Ginell, S.L, Chen, Y, Mao, C, Seeman, N.C. | | Deposit date: | 2011-10-24 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (6.8046 Å) | | Cite: | The absence of tertiary interactions in a self-assembled DNA crystal structure.
J.Mol.Recognit., 25, 2012
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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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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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1U0K
 | | The structure of a Predicted Epimerase PA4716 from Pseudomonas aeruginosa | | Descriptor: | gene product PA4716 | | Authors: | Cuff, M.E, Ginell, S.L, Rotella, F.J, Xu, X, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-07-13 | | Release date: | 2004-09-14 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of hypothetical protein PA4716 from Pseudomonas aeruginosa
TO BE PUBLISHED
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5UWV
 | | Crystal structure of Mycobacterium abscessus L,D-transpeptidase 2 | | Descriptor: | L,D-TRANSPEPTIDASE 2 | | Authors: | Kumar, P, Ginell, S.L, Lamichhane, G. | | Deposit date: | 2017-02-21 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Mycobacterium abscessus l,d-Transpeptidases Are Susceptible to Inactivation by Carbapenems and Cephalosporins but Not Penicillins.
Antimicrob. Agents Chemother., 61, 2017
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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
 | | 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: | 2017-03-22 | | 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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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: | 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: | 2019-10-09 | | 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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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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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
 | | 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
 | | 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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1W8I
 | | The Structure of gene product af1683 from Archaeoglobus fulgidus. | | Descriptor: | PUTATIVE VAPC RIBONUCLEASE AF_1683 | | Authors: | Midwest Center for Structural Genomics (MCSG), Cuff, M.E, Zhang, R, Ginell, S.L, Xu, X, Savchenko, A, Edwards, A, Joachimiak, A. | | Deposit date: | 2004-09-22 | | Release date: | 2004-11-16 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Structure of Gene Product Af1683 from Archaeoglobus Fulgidus
To be Published
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210D
 | | CRYSTAL AND MOLECULAR STRUCTURE OF A NEW Z-DNA CRYSTAL FORM: D[CGT(2-NH2-A)CG] AND ITS PLATINATED DERIVATIVE | | Descriptor: | DNA (5'-D(*CP*GP*TP*(1AP)P*CP*G)-3'), SPERMINE | | Authors: | Parkinson, G.N, Arvantis, G.M, Lessinger, L, Ginell, S.L, Jones, R, Gaffney, B, Berman, H.M. | | Deposit date: | 1995-06-13 | | Release date: | 1996-03-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal and molecular structure of a new Z-DNA crystal form: d[CGT(2-NH2-A)CG] and its platinated derivative.
Biochemistry, 34, 1995
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211D
 | | THE CRYSTAL AND MOLECULAR STRUCTURE OF A NEW Z-DNA CRYSTAL FORM: D[CGT(2-NH2-A) CG] AND ITS PLATINATED DERIVATIVE | | Descriptor: | DNA (5'-D(*CP*GP*TP*(1AP)P*CP*(PT(NH3)3)G)-3'), PLATINUM TRIAMINE ION, SPERMINE | | Authors: | Parkinson, G.N, Arvantis, G.M, Lessinger, L, Ginell, S.L, Jones, R, Gaffney, B, Berman, H.M. | | Deposit date: | 1995-06-13 | | Release date: | 1996-03-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal and molecular structure of a new Z-DNA crystal form: d[CGT(2-NH2-A)CG] and its platinated derivative.
Biochemistry, 34, 1995
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2I17
 | | Human aldose reductase in complex with NADP+ and the inhibitor IDD594 at temperature of 60K | | Descriptor: | Aldose reductase, CITRIC ACID, IDD594, ... | | Authors: | Petrova, T, Ginell, S, Mitshler, A, Hasemann, I, Schneider, T, Cousido, A, Lunin, V.Y, Joachimiak, A, Podjarny, A. | | Deposit date: | 2006-08-13 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.81 Å) | | Cite: | Ultrahigh-resolution study of protein atomic displacement parameters at cryotemperatures obtained with a helium cryostat.
Acta Crystallogr.,Sect.D, 62, 2006
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2I16
 | | Human aldose reductase in complex with NADP+ and the inhibitor IDD594 at temperature of 15K | | Descriptor: | Aldose reductase, CITRIC ACID, IDD594, ... | | Authors: | Petrova, T, Ginell, S, Mitshler, A, Hasemann, I, Schneider, T, Cousido, A, Lunin, V.Y, Joachimiak, A, Podjarny, A. | | Deposit date: | 2006-08-13 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.81 Å) | | Cite: | Ultrahigh-resolution study of protein atomic displacement parameters at cryotemperatures obtained with a helium cryostat.
Acta Crystallogr.,Sect.D, 62, 2006
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2J8T
 | | Human aldose reductase in complex with NADP and citrate at 0.82 angstrom | | Descriptor: | ALDO-KETO REDUCTASE FAMILY 1, MEMBER B1, CITRATE ANION, ... | | Authors: | Biadene, M, Hazemann, I, Cousido, A, Ginell, S, Sheldrick, G.M, Podjarny, A, Schneider, T.R. | | Deposit date: | 2006-10-27 | | Release date: | 2007-05-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (0.82 Å) | | Cite: | The Atomic Resolution Structure of Human Aldose Reductase Reveals that Rearrangement of a Bound Ligand Allows the Opening of the Safety-Belt Loop.
Acta Crystallogr.,Sect.D, 63, 2007
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2PEV
 | | Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution exceeds concentration of IDD594. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | | Deposit date: | 2007-04-03 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase.
Proteins, 80, 2012
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2PF8
 | | Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is equal to concentration of IDD594. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | | Deposit date: | 2007-04-04 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase.
Proteins, 80, 2012
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2PFH
 | | Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is less than concentration of IDD594. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | | Deposit date: | 2007-04-05 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase.
Proteins, 80, 2012
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2QXW
 | | Perdeuterated alr2 in complex with idd594 | | Descriptor: | Aldose reductase, CITRIC ACID, IDD594, ... | | Authors: | Blakeley, M.P, Ruiz, F, Cachau, R, Hazemann, I, Meilleur, F, Mitschler, A, Ginell, S, Afonine, P, Ventura, O, Cousido-Siah, A, Joachimiak, A, Myles, D, Podjarny, A. | | Deposit date: | 2007-08-13 | | Release date: | 2008-01-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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