4XAP
 
 | | Crystal structure of aldo-keto reductase from Sinorhizobium meliloti 1021 | | Descriptor: | Aldo-keto reductase | | Authors: | Gasiorowska, O.A, Handing, K.B, Shabalin, I.G, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-12-15 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal structure of aldo-keto reductase from Sinorhizobium meliloti 1021
to be published
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4XA8
 | | Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase from Xanthobacter autotrophicus Py2 | | Descriptor: | D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding | | Authors: | Handing, K.B, Gasiorowska, O.A, Shabalin, I.G, Cymborowski, M.T, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-12-12 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase from Xanthobacter autotrophicus Py2.
to be published
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7KYJ
 | | Structure of a GNAT superfamily PA3944 acetyltransferase in complex with zinc | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Acetyltransferase PA3944, ... | | Authors: | Czub, M.P, Porebski, P.J, Cymborowski, M, Shabalin, I.G, Reidl, C.T, Becker, D.P, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-12-07 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a GNAT superfamily PA3944 acetyltransferase in complex with zinc
To Be Published
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6EX7
 | | Crystal structure of NDM-1 metallo-beta-lactamase in complex with Cd ions and a hydrolyzed beta-lactam ligand - new refinement | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, CADMIUM ION, ... | | Authors: | Kim, Y, Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, Tesar, C, Jedrzejczak, R, Babnigg, J, Mire, J, Sacchettini, J, Joachimiak, A. | | Deposit date: | 2017-11-07 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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7JWN
 | | Crystal structure of Human Serum Albumin in complex with ketoprofen | | Descriptor: | (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid, (R)-Ketoprofen, 1,2-ETHANEDIOL, ... | | Authors: | Czub, M.P, Shabalin, I.G, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-08-25 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Organism-specific differences in the binding of ketoprofen to serum albumin.
Iucrj, 9, 2022
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4U12
 | | Crystal structure of protein HP0242 from Helicobacter pylori at 1.94 A resolution: a knotted homodimer | | Descriptor: | Uncharacterized protein HP0242 | | Authors: | Grabowski, M, Shabalin, I.G, Chruszcz, M, Skarina, T, Onopriyenko, O, Guthrie, J, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-07-14 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of protein HP0242 from Helicobacter pylori at 1.94 A resolution: a knotted homodimer
to be published
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6M8Z
 | | Crystal structure of human DJ-1 without a modification on Cys-106 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Shumilin, I.A, Shabalin, I.G, Shumilina, S.V, Werenskjold, C, Utepbergenov, D, Minor, W. | | Deposit date: | 2018-08-22 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | A transient post-translational modification of active site cysteine alters binding properties of the parkinsonism protein DJ-1.
Biochem. Biophys. Res. Commun., 504, 2018
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6U5A
 | | Crystal structure of Equine Serum Albumin complex with 6-MNA | | Descriptor: | (6-methoxynaphthalen-2-yl)acetic acid, SULFATE ION, Serum albumin, ... | | Authors: | Czub, M.P, Handing, K.B, Venkataramany, B.S, Cymborowski, M.T, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-08-27 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 63, 2020
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4WEQ
 | | Crystal structure of NADPH-dependent glyoxylate/hydroxypyruvate reductase SMc02828 (SmGhrA) from Sinorhizobium meliloti in complex with NADP and sulfate | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Sroka, P, Gasiorowska, O.A, Handing, K.B, Shabalin, I.G, Osinski, T, Hillerich, B.S, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-09-10 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies.
Biochemistry, 57, 2018
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4XK2
 | | Crystal structure of aldo-keto reductase from Polaromonas sp. JS666 | | Descriptor: | Aldo/keto reductase, CHLORIDE ION, SODIUM ION | | Authors: | Gasiorowska, O.A, Handing, K.B, Shabalin, I.G, Sroka, P, Hillerich, B.S, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2015-01-09 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of aldo-keto reductase from Polaromonas sp. JS666
to be published
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6N7F
 | | 1.90 Angstrom Resolution Crystal Structure of Glutathione Reductase from Streptococcus pyogenes in Complex with FAD. | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BICARBONATE ION, ... | | Authors: | Minasov, G, Shuvalova, L, Shabalin, I.G, Grabowski, M, Olphie, A, Cardona-Correa, A, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-11-27 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.90 Angstrom Resolution Crystal Structure of Glutathione Reductase from Streptococcus pyogenes in Complex with FAD.
To Be Published
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6MDQ
 | | Crystal structure of equine serum albumin in complex with testosterone | | Descriptor: | CITRATE ANION, Serum albumin, TESTOSTERONE | | Authors: | Czub, M.P, Majorek, K.A, Shabalin, I.G, Handing, K.B, Venkataramany, B.S, Cymborowski, M.T, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-09-05 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Testosterone meets albumin - the molecular mechanism of sex hormone transport by serum albumins.
Chem Sci, 10, 2019
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6U4X
 | | Crystal structure of Equine Serum Albumin complex with ibuprofen | | Descriptor: | IBUPROFEN, SULFATE ION, Serum albumin, ... | | Authors: | Czub, M.P, Handing, K.B, Venkataramany, B.S, Steen, E.H, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-08-26 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 63, 2020
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6U4R
 | | Crystal structure of Equine Serum Albumin complex with ketoprofen | | Descriptor: | (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid, SULFATE ION, Serum albumin, ... | | Authors: | Czub, M.P, Handing, K.B, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-08-26 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 63, 2020
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4WGH
 | | Crystal structure of aldo/keto reductase from Klebsiella pneumoniae in complex with NADP and acetate at 1.8 A resolution | | Descriptor: | ACETATE ION, Aldehyde reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Bacal, P, Shabalin, I.G, Cooper, D.R, Hillerich, B.S, Zimmerman, M.D, Chowdhury, S, Hammonds, J, Al Obaidi, N, Gizzi, A, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-09-18 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of aldo/keto reductase from Klebsiella pneumoniae in complex with NADP and acetate at 1.8 A resolution
to be published
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4HX0
 | | Crystal structure of a putative nucleotidyltransferase (TM1012) from Thermotoga maritima at 1.87 A resolution | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,4-BUTANEDIOL, Putative nucleotidyltransferase TM1012, ... | | Authors: | Boyko, K.M, Gorbacheva, M.A, Korzhenevskiy, D.A, Lipkin, A.V, Popov, V.O, Kovalchuk, M.V, Shumilin, I.A, Minor, W, Shabalin, I.G, Golubev, A.M. | | Deposit date: | 2012-11-09 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure of putative nucleotidyltransferase with two MPD molecules in the active site.
To be Published
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4IIN
 | | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Helicobacter pylori 26695 complexed with NAD+ | | Descriptor: | 3-ketoacyl-acyl carrier protein reductase (FabG), ACETATE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Hou, J, Osinski, T, Zheng, H, Shumilin, I, Shabalin, I, Shatsman, S, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-12-20 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Helicobacter pylori 26695 complexed with NAD+
To be Published
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4IJK
 | | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Helicobacter pylori 26695 | | Descriptor: | 3-ketoacyl-acyl carrier protein reductase (FabG), SODIUM ION | | Authors: | Hou, J, Osinski, T, Zheng, H, Shumilin, I, Shabalin, I.G, Shatsman, S, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-12-21 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Helicobacter pylori 26695
To be Published
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4IIU
 | | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Escherichia coli strain CFT073 complexed with NADP+ at 2.1 A resolution | | Descriptor: | 3-oxoacyl-[acyl-carrier protein] reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hou, J, Osinski, T, Zheng, H, Shumilin, I, Shabalin, I, Shatsman, S, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-12-20 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Escherichia coli strain CFT073 complexed with NADP+ at 2.1 A resolution
To be Published
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4IIV
 | | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Escherichia coli strain CFT073 complexed with NADP+ at 2.5 A resolution | | Descriptor: | 3-oxoacyl-[acyl-carrier protein] reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hou, J, Osinski, T, Zheng, H, Shumilin, I, Shabalin, I, Shatsman, S, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-12-20 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from Escherichia coli strain CFT073 complexed with NADP+ at 2.5 A resolution
To be Published
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4NPO
 | | Crystal structure of protein with unknown function from Deinococcus radiodurans at P61 spacegroup | | Descriptor: | ACETATE ION, ACETYL GROUP, GLYCEROL, ... | | Authors: | Boyko, K.M, Gorbacheva, M.A, Rakitina, T.V, Korgenevsky, D.A, Shabalin, I.G, Shumilin, I.A, Dorovatovsky, P.V, Lipkin, A.V, Popov, V.O. | | Deposit date: | 2013-11-22 | | Release date: | 2013-12-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystal structure of protein with unknown function at P61 spacegroup
To be Published
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5N0H
 | | Crystal structure of NDM-1 in complex with hydrolyzed meropenem - new refinement | | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, King, D.T, Strynadka, N.C.J. | | Deposit date: | 2017-02-03 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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5NBK
 | | NDM-1 metallo-beta-lactamase: a parsimonious interpretation of the diffraction data | | Descriptor: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Metallo-beta-lactamase type 2, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | | Deposit date: | 2017-03-02 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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5N0I
 | | Crystal structure of NDM-1 in complex with beta-mercaptoethanol - new refinement | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, King, D.T, Strynadka, N.C.J. | | Deposit date: | 2017-02-03 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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5O2E
 | | Crystal structure of NDM-1 in complex with hydrolyzed cefuroxime - new refinement | | Descriptor: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | | Deposit date: | 2017-05-20 | | Release date: | 2018-12-26 | | Last modified: | 2023-02-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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