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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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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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: | 2024-06-19 | | 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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5O2F
 | | Crystal structure of NDM-1 in complex with hydrolyzed ampicillin - new refinement | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE 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: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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5WCM
 | | Crystal structure of the complex between class B3 beta-lactamase BJP-1 and 4-nitrobenzene-sulfonamide - new refinement | | Descriptor: | 4-nitrobenzenesulfonamide, Blr6230 protein, ZINC ION | | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Menciassi, N, Shabalin, I.G, Raczynska, J.E, Wlodawer, A, Jaskolski, M, Minor, W, Mangani, S. | | Deposit date: | 2017-06-30 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
Antimicrob. Agents Chemother., 54, 2010
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6XK0
 | | Albumin-dexamethasone complex | | Descriptor: | Albumin, CITRATE ANION, DEXAMETHASONE, ... | | Authors: | Czub, M.P, Majorek, K.A, Shabalin, I.G, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2020-06-24 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular determinants of vascular transport of dexamethasone in COVID-19 therapy.
Iucrj, 7, 2020
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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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5HOZ
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5IIU
 | | Crystal structure of Equine Serum Albumin in the presence of 10 mM zinc at pH 6.9 | | Descriptor: | SULFATE ION, Serum albumin, ZINC ION | | Authors: | Handing, K.B, Shabalin, I.G, Cooper, D.R, Cymborowski, M.T, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-03-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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5IJF
 | | Crystal structure of Human Serum Albumin in the presence of 0.5 mM zinc at pH 9.0 | | Descriptor: | Serum albumin, UNKNOWN LIGAND, ZINC ION | | Authors: | Handing, K.B, Shabalin, I.G, Cooper, D.R, Grabowski, M, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-02 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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5W90
 | | FEZ-1 metallo-beta-lactamase from Legionella gormanii modelled with unknown ligand | | Descriptor: | FEZ-1 protein, GLYCEROL, SULFATE ION, ... | | Authors: | Garcia-Saez, I, Mercuri, P.S, Kahn, R, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Papamicael, C, Frere, J.M, Galleni, M, Dideberg, O. | | Deposit date: | 2017-06-22 | | Release date: | 2018-06-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Three-dimensional structure of FEZ-1, a monomeric subclass B3 metallo-beta-lactamase from Fluoribacter gormanii, in native form and in complex with D-captopril.
J. Mol. Biol., 325, 2003
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5WCK
 | | Native FEZ-1 metallo-beta-lactamase from Legionella gormanii | | Descriptor: | FEZ-1 protein, GLYCEROL, SULFATE ION, ... | | Authors: | Garcia-Saez, I, Mercuri, P.S, Kahn, R, Papamicael, C, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Frere, J.M, Galleni, M, Dideberg, O. | | Deposit date: | 2017-06-30 | | Release date: | 2018-06-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Three-dimensional structure of FEZ-1, a monomeric subclass B3 metallo-beta-lactamase from Fluoribacter gormanii, in native form and in complex with D-captopril.
J. Mol. Biol., 325, 2003
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5IJE
 | | Crystal structure of Equine Serum Albumin in the presence of 30 mM zinc at pH 7.4 | | Descriptor: | SULFATE ION, Serum albumin, ZINC ION | | Authors: | Handing, K.B, Shabalin, I.G, Cooper, D.R, Szlachta, K, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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5IIX
 | | Crystal structure of Equine Serum Albumin in the presence of 15 mM zinc at pH 6.5 | | Descriptor: | SULFATE ION, Serum albumin, UNKNOWN LIGAND, ... | | Authors: | Handing, K.B, Shabalin, I.G, Cooper, D.R, Gasiorowska, O.A, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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5IJ5
 | | Crystal structure of Equine Serum Albumin in the presence of 50 mM zinc at pH 4.5 | | Descriptor: | GLYCEROL, Serum albumin, ZINC ION | | Authors: | Handing, K.B, Majorek, K.A, Shabalin, I.G, Cymborowski, M.T, Zheng, H, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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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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3RR5
 | | DNA ligase from the archaeon Thermococcus sp. 1519 | | Descriptor: | DNA ligase, MAGNESIUM ION | | Authors: | Petrova, T, Bezsudnova, E.Y, Boyko, K.M, Mardanov, A.V, Popov, V.O, Polyakov, K.M, Ravin, N.V, Shabalin, I.G, Skryabin, K.G, Stekhanova, T.N, Kovalchuk, M.V. | | Deposit date: | 2011-04-29 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.018 Å) | | Cite: | ATP-dependent DNA ligase from Thermococcus sp. 1519 displays a new arrangement of the OB-fold domain.
Acta Crystallogr.,Sect.F, 68, 2012
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4QGM
 | | Acireductone dioxygenase from Bacillus anthracis with cadmium ion in active center | | Descriptor: | Acireductone dioxygenase, CADMIUM ION | | Authors: | Milaczewska, A.M, Chruszcz, M, Shabalin, I.G, Cooper, D.R, Borowski, T, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-05-23 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Acireductone dioxygenase from Bacillus anthracis with cadmium ion in active center
To be Published
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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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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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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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5IIH
 | | Crystal structure of Equine Serum Albumin in the presence of 2.5 mM zinc at pH 7.4 | | Descriptor: | SULFATE ION, Serum albumin, ZINC ION | | Authors: | Handing, K.B, Shabalin, I.G, Cooper, D.R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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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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