3IAF
| Structure of benzaldehyde lyase A28S mutant with monomethyl benzoylphosphonate | Descriptor: | Benzaldehyde lyase, MAGNESIUM ION, THIAMINE DIPHOSPHATE | Authors: | Brandt, G.S, Petsko, G.A, Ringe, D, McLeish, M.J. | Deposit date: | 2009-07-13 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Active-site engineering of benzaldehyde lyase shows that a point mutation can confer both new reactivity and susceptibility to mechanism-based inhibition. J.Am.Chem.Soc., 132, 2010
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5UCD
| Benzaldehyde Dehydrogenase, a Class 3 Aldehyde Dehydrogenase, with bound NADP+ and Benzoate Adduct | Descriptor: | NAD(P)-dependent benzaldehyde dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zahniser, M.P.D, Prasad, S, Kneen, M.M, Kreinbring, C.A, Petsko, G.A, Ringe, D, McLeish, M.J. | Deposit date: | 2016-12-22 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure and mechanism of benzaldehyde dehydrogenase from Pseudomonas putida ATCC 12633, a member of the Class 3 aldehyde dehydrogenase superfamily. Protein Eng. Des. Sel., 30, 2017
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5WJ4
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5WJ2
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5WJ3
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3F6E
| Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor 3-PKB | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, MAGNESIUM ION | Authors: | Brandt, G.S, McLeish, M.J, Kenyon, G.L, Petsko, G.A, Ringe, D, Jordan, F. | Deposit date: | 2008-11-05 | Release date: | 2008-12-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Detection and time course of formation of major thiamin diphosphate-bound covalent intermediates derived from a chromophoric substrate analogue on benzoylformate decarboxylase. Biochemistry, 48, 2009
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3F6B
| Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor PAA | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, MAGNESIUM ION | Authors: | Brandt, G.S, McLeish, M.J, Kenyon, G.L, Petsko, G.A, Ringe, D, Jordan, F. | Deposit date: | 2008-11-05 | Release date: | 2008-12-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Detection and time course of formation of major thiamin diphosphate-bound covalent intermediates derived from a chromophoric substrate analogue on benzoylformate decarboxylase. Biochemistry, 48, 2009
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3FSJ
| Crystal structure of benzoylformate decarboxylase in complex with the inhibitor MBP | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, CALCIUM ION | Authors: | Brandt, G.S, Kenyon, G.L, McLeish, M.J, Jordan, F, Petsko, G.A, Ringe, D. | Deposit date: | 2009-01-09 | Release date: | 2009-01-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Snapshot of a reaction intermediate: analysis of benzoylformate decarboxylase in complex with a benzoylphosphonate inhibitor. Biochemistry, 48, 2009
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4PST
| Multiconformer model for Escherichia coli dihydrofolate reductase at 277 K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-07 | Release date: | 2014-06-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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4PTJ
| Ensemble model for Escherichia coli dihydrofolate reductase at 277K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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4PTH
| Ensemble model for Escherichia coli dihydrofolate reductase at 100K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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4PSS
| Multiconformer model for Escherichia coli dihydrofolate reductase at 100K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-07 | Release date: | 2014-06-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.849 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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4QYX
| Crystal structure of YDR533Cp | Descriptor: | Probable chaperone protein HSP31 | Authors: | Wilson, M.A, Amour, S.T, Collins, J.L, Ringe, D, Petsko, G.A. | Deposit date: | 2014-07-26 | Release date: | 2014-08-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | The 1.8-A resolution crystal structure of YDR533Cp from Saccharomyces cerevisiae: A member of the DJ-1/ThiJ/PfpI superfamily. Proc.Natl.Acad.Sci.USA, 101, 2004
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4QXW
| Crystal structure of the human CEACAM1 membrane distal amino terminal (N)-domain | Descriptor: | Carcinoembryonic antigen-related cell adhesion molecule 1, MALONIC ACID, octyl beta-D-glucopyranoside | Authors: | Huang, Y.H, Gandhi, A.K, Russell, A, Kondo, Y, Chen, Q, Petsko, G.A, Blumberg, R.S. | Deposit date: | 2014-07-22 | Release date: | 2014-11-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | CEACAM1 regulates TIM-3-mediated tolerance and exhaustion. Nature, 517, 2015
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4RHN
| HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBIT COMPLEXED WITH ADENOSINE | Descriptor: | HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN, alpha-D-ribofuranose | Authors: | Brenner, C, Garrison, P, Gilmour, J, Peisach, D, Ringe, D, Petsko, G.A, Lowenstein, J.M. | Deposit date: | 1997-02-26 | Release date: | 1997-06-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of HINT demonstrate that histidine triad proteins are GalT-related nucleotide-binding proteins. Nat.Struct.Biol., 4, 1997
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4RAT
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1SBC
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2ACU
| TYROSINE-48 IS THE PROTON DONOR AND HISTIDINE-110 DIRECTS SUBSTRATE STEREOCHEMICAL SELECTIVITY IN THE REDUCTION REACTION OF HUMAN ALDOSE REDUCTASE: ENZYME KINETICS AND THE CRYSTAL STRUCTURE OF THE Y48H MUTANT ENZYME | Descriptor: | ALDOSE REDUCTASE, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Bohren, K.M, Grimshaw, C.E, Lai, C.-J, Gabbay, K.H, Petsko, G.A, Harrison, D.H, Ringe, D. | Deposit date: | 1994-04-15 | Release date: | 1994-07-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Tyrosine-48 is the proton donor and histidine-110 directs substrate stereochemical selectivity in the reduction reaction of human aldose reductase: enzyme kinetics and crystal structure of the Y48H mutant enzyme. Biochemistry, 33, 1994
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2NT0
| Acid-beta-glucosidase low pH, glycerol bound | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Glucosylceramidase, ... | Authors: | Lieberman, R.L, Petsko, G.A, Ringe, D. | Deposit date: | 2006-11-06 | Release date: | 2006-12-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure of acid beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease. Nat.Chem.Biol., 3, 2007
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2NT1
| Structure of acid-beta-glucosidase at neutral pH | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glucosylceramidase, PHOSPHATE ION | Authors: | Lieberman, R.L, Petsko, G.A, Ringe, D. | Deposit date: | 2006-11-06 | Release date: | 2006-12-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of acid beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease. Nat.Chem.Biol., 3, 2007
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2NSX
| Structure of acid-beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, GLYCEROL, ... | Authors: | Lieberman, R.L, Petsko, G.A, Ringe, D. | Deposit date: | 2006-11-06 | Release date: | 2006-12-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure of acid beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease. Nat.Chem.Biol., 3, 2007
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2PZV
| Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas Putida (pksi) with bound Phenol | Descriptor: | PHENOL, Steroid Delta-isomerase | Authors: | Pybus, B, Caaveiro, J.M.M, Petsko, G.A, Ringe, D. | Deposit date: | 2007-05-18 | Release date: | 2007-06-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Testing Electrostatic complementarity in Enzyme Catalysis: Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole PLoS Biol., 4, 2006
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2PRQ
| X-ray crystallographic characterization of the Co(II)-substituted Tris-bound form of the aminopeptidase from Aeromonas proteolytica | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bacterial leucyl aminopeptidase, COBALT (II) ION | Authors: | Munih, P, Moulin, A, Stamper, C.C, Bennet, B, Ringe, D, Petsko, G.A, Holz, R.C. | Deposit date: | 2007-05-04 | Release date: | 2007-06-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | X-ray crystallographic characterization of the Co(II)-substituted Tris-bound form of the aminopeptidase from Aeromonas proteolytica. J.Inorg.Biochem., 101, 2007
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2Q7W
| Structural Studies Reveals the Inactivation of E. coli L-aspartate aminotransferase (S)-4,5-amino-dihydro-2-thiophenecarboxylic acid (SADTA) via two mechanisms at pH 6.0 | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ... | Authors: | Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D. | Deposit date: | 2007-06-07 | Release date: | 2007-09-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inactivation of Escherichia coli l-Aspartate Aminotransferase by (S)-4-Amino-4,5-dihydro-2-thiophenecarboxylic Acid Reveals "A Tale of Two Mechanisms". Biochemistry, 46, 2007
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2QB2
| Structural Studies Reveal the Inactivation of E. coli L-aspartate aminotransferase by (s)-4,5-dihydro-2thiophenecarboylic acid (SADTA) via two mechanisms (at pH 7.0). | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ... | Authors: | Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D. | Deposit date: | 2007-06-15 | Release date: | 2007-12-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inactivation of Escherichia coli L-aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid reveals "a tale of two mechanisms". Biochemistry, 46, 2007
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