5UBK
 
 | | Inactive S1A/N269D-cpPvdQ mutant in complex with the pyoverdine precursor PVDIq reveals a specific binding pocket for the D-Tyr of this substrate | | Descriptor: | Acyl-homoserine lactone acylase PvdQ, N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine | | Authors: | Mascarenhas, R, Catlin, D, Wu, R, Clevenger, K, Fast, W, Liu, D. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-01 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ
To Be Published
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7LNM
 | | Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclopentene-1-carboxylic acid | | Descriptor: | (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | | Authors: | Butrin, A, Catlin, D, Zhu, W, Liu, D, Silverman, R. | | Deposit date: | 2021-02-07 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021
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5UBL
 | | A circularly permuted version of PvdQ (cpPvdQ) | | Descriptor: | Acyl-homoserine lactone acylase PvdQ | | Authors: | Wu, R, Mascarenhas, R, Catlin, D, Clevenger, K, Fast, W, Liu, D. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-01 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ
To Be Published
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4ZO2
 | | AidC, a Dizinc Quorum-Quenching Lactonase | | Descriptor: | Acylhomoserine lactonase, ZINC ION | | Authors: | Mascarenhas, R, Thomas, P.W, Wu, C.-X, Nocek, B.P, Hoang, Q, Fast, W, Liu, D. | | Deposit date: | 2015-05-05 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Structural and Biochemical Characterization of AidC, a Quorum-Quenching Lactonase with Atypical Selectivity.
Biochemistry, 54, 2015
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5UGQ
 | | Crystal Structure of Hip1 (Rv2224c) | | Descriptor: | Carboxylesterase A | | Authors: | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | | Deposit date: | 2017-01-09 | | Release date: | 2017-04-12 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.609 Å) | | Cite: | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
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4ZO3
 | | AidC, a Dizinc Quorum-Quenching Lactonase, in complex with a product N-hexnoyl-L-homoserine | | Descriptor: | Acylhomoserine lactonase, N-hexanoyl-L-homoserine, ZINC ION | | Authors: | Mascarenhas, R, Thomas, P.W, Wu, C.-X, Nocek, B.P, Hoang, Q, Fast, W, Liu, D. | | Deposit date: | 2015-05-05 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural and Biochemical Characterization of AidC, a Quorum-Quenching Lactonase with Atypical Selectivity.
Biochemistry, 54, 2015
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5UOH
 | | Crystal Structure of Hip1 (Rv2224c) T466A mutant | | Descriptor: | Carboxylesterase A | | Authors: | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Baikovitz, J, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-12 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.609 Å) | | Cite: | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
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4ZGJ
 | | Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-23 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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4ZGD
 | | Mutant R157A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-22 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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5UNO
 | | Crystal Structure of Hip1 (Rv2224c) | | Descriptor: | Carboxylesterase A | | Authors: | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-12 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
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4ZSW
 | | Pig Brain GABA-AT inactivated by (E)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic acid | | Descriptor: | (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Wu, R, Lee, H, Le, H.V, Doud, E, Sanishvili, R, Compton, P, Kelleher, N.L, Silverman, R.B, Liu, D. | | Deposit date: | 2015-05-14 | | Release date: | 2015-07-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism of Inactivation of GABA Aminotransferase by (E)- and (Z)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic Acid.
Acs Chem.Biol., 10, 2015
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4ZSY
 | | Pig Brain GABA-AT inactivated by (Z)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic acid. | | Descriptor: | (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Wu, R, Lee, H, Le, H.V, Doud, E, Sanishvili, R, Compton, P, Kelleher, N.L, Silverman, R.B, Liu, D. | | Deposit date: | 2015-05-14 | | Release date: | 2015-07-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism of Inactivation of GABA Aminotransferase by (E)- and (Z)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic Acid.
Acs Chem.Biol., 10, 2015
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7M31
 | | Dihydropyrimidine Dehydrogenase (DPD) C671S Mutant Soaked with Thymine and NADPH Anaerobically | | Descriptor: | Dihydropyrimidine dehydrogenase [NADP(+)], FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Butrin, A, Beaupre, B, Forouzesh, D, Liu, D, Moran, G. | | Deposit date: | 2021-03-18 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Perturbing the Movement of Hydrogens to Delineate and Assign Events in the Reductive Activation and Turnover of Porcine Dihydropyrimidine Dehydrogenase.
Biochemistry, 60, 2021
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7M32
 | | Dihydropyrimidine Dehydrogenase (DPD) C671A Mutant Soaked with Uracil and NADPH Anaerobically | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, ALANINE, Dihydropyrimidine dehydrogenase [NADP(+)], ... | | Authors: | Butrin, A, Beaupre, B, Forouzesh, D, Liu, D, Moran, G. | | Deposit date: | 2021-03-18 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Perturbing the Movement of Hydrogens to Delineate and Assign Events in the Reductive Activation and Turnover of Porcine Dihydropyrimidine Dehydrogenase.
Biochemistry, 60, 2021
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5VWQ
 | | E.coli Aspartate aminotransferase-(1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP) | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aspartate aminotransferase | | Authors: | Mascarenhas, R, Lehrer, H, Liu, D, Ringe, D. | | Deposit date: | 2017-05-22 | | Release date: | 2017-08-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover.
Biochemistry, 56, 2017
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8EZ1
 | | Human Ornithine Aminotransferase (hOAT) co-crystallized with its inactivator 3-Amino-4-fluorocyclopentenecarboxylic Acid | | Descriptor: | (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid, (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid, Ornithine aminotransferase, ... | | Authors: | Butrin, A, Shen, S, Silverman, R, Liu, D. | | Deposit date: | 2022-10-30 | | Release date: | 2023-02-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structural and Mechanistic Basis for the Inactivation of Human Ornithine Aminotransferase by (3 S ,4 S )-3-Amino-4-fluorocyclopentenecarboxylic Acid.
Molecules, 28, 2023
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4ZGE
 | | Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-22 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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1R8T
 | | Solution structures of high affinity miniprotein ligands to Streptavidin | | Descriptor: | MP1 | | Authors: | Luo, J, Mukherjee, M, Fan, X, Yang, H, Liu, D, Khan, R, White, M, Fox, R.O. | | Deposit date: | 2003-10-28 | | Release date: | 2005-02-15 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Structure-based design of high affinity miniprotein ligands
To be Published
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5VWR
 | | E.coli Aspartate aminotransferase-(1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP)-alpha-ketoglutarate | | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid, Aspartate aminotransferase, GLYCEROL | | Authors: | Mascarenhas, R, Liu, D, Le, H, Silverman, R. | | Deposit date: | 2017-05-22 | | Release date: | 2017-09-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover.
Biochemistry, 56, 2017
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5VWO
 | | Ornithine aminotransferase inactivated by (1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP) | | Descriptor: | (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | | Authors: | Mascarenhas, R, Liu, D, Le, H, Silverman, R. | | Deposit date: | 2017-05-22 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover.
Biochemistry, 56, 2017
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6OIA
 | | (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase | | Descriptor: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid, GLYCEROL, Ornithine aminotransferase, ... | | Authors: | Catlin, D.S, Liu, D, Moschitto, M.J, Doubleday, P.F, Kelleher, N, Silverman, R.B. | | Deposit date: | 2019-04-09 | | Release date: | 2019-09-18 | | Last modified: | 2020-04-01 | | Method: | X-RAY DIFFRACTION (1.777 Å) | | Cite: | Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid.
J.Am.Chem.Soc., 141, 2019
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3CVA
 | | Human Bcl-xL containing a Trp to Ala mutation at position 137 | | Descriptor: | Apoptosis regulator Bcl-X | | Authors: | Feng, Y, Zhang, L, Hu, T, Shen, X, Chen, K, Jiang, H, Liu, D. | | Deposit date: | 2008-04-18 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A conserved hydrophobic core at Bcl-x(L) mediates its structural stability and binding affinity with BH3-domain peptide of pro-apoptotic protein
Arch.Biochem.Biophys., 484, 2009
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7LOM
 | | Ornithine Aminotransferase (OAT) soaked with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid | | Descriptor: | (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid, (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid, Ornithine aminotransferase, ... | | Authors: | Butrin, A, Zhu, W, Liu, D, Silverman, R. | | Deposit date: | 2021-02-10 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021
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7LK1
 | | Ornithine Aminotransferase (OAT) with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148) - 1 Hour Soaking | | Descriptor: | (1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | | Authors: | Butrin, A, Shen, S, Liu, D, Silverman, R. | | Deposit date: | 2021-02-01 | | Release date: | 2022-02-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Turnover and Inactivation Mechanisms for ( S )-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021
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7LK0
 | | Ornithine Aminotransferase (OAT) cocrystallized with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148) | | Descriptor: | (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | | Authors: | Butrin, A, Shen, S, Liu, D, Silverman, R. | | Deposit date: | 2021-02-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Turnover and Inactivation Mechanisms for ( S )-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021
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