1AAX
 
 | | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH TWO BIS(PARA-PHOSPHOPHENYL)METHANE (BPPM) MOLECULES | | Descriptor: | 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN, MAGNESIUM ION, PROTEIN TYROSINE PHOSPHATASE 1B | | Authors: | Puius, Y.A, Zhao, Y, Sullivan, M, Lawrence, D, Almo, S.C, Zhang, Z.-Y. | | Deposit date: | 1997-01-16 | | Release date: | 1998-03-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of a second aryl phosphate-binding site in protein-tyrosine phosphatase 1B: a paradigm for inhibitor design.
Proc.Natl.Acad.Sci.USA, 94, 1997
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1A9O
 | | BOVINE PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH PHOSPHATE | | Descriptor: | PHOSPHATE ION, PURINE NUCLEOSIDE PHOSPHORYLASE | | Authors: | Mao, C, Cook, W.J, Zhou, M, Fedorov, A.A, Almo, S.C, Ealick, S.E. | | Deposit date: | 1998-04-10 | | Release date: | 1998-07-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calf spleen purine nucleoside phosphorylase complexed with substrates and substrate analogues.
Biochemistry, 37, 1998
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1A9S
 | | BOVINE PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH INOSINE AND SULFATE | | Descriptor: | INOSINE, PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | | Authors: | Mao, C, Cook, W.J, Zhou, M, Fedorov, A.A, Almo, S.C, Ealick, S.E. | | Deposit date: | 1998-04-10 | | Release date: | 1998-07-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calf spleen purine nucleoside phosphorylase complexed with substrates and substrate analogues.
Biochemistry, 37, 1998
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1A9R
 | | BOVINE PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH HYPOXANTHINE AND SULFATE | | Descriptor: | HYPOXANTHINE, PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | | Authors: | Mao, C, Cook, W.J, Zhou, M, Fedorov, A.A, Almo, S.C, Ealick, S.E. | | Deposit date: | 1998-04-10 | | Release date: | 1998-07-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calf spleen purine nucleoside phosphorylase complexed with substrates and substrate analogues.
Biochemistry, 37, 1998
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1A9Q
 | | BOVINE PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH INOSINE | | Descriptor: | HYPOXANTHINE, PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | | Authors: | Mao, C, Cook, W.J, Zhou, M, Fedorov, A.A, Almo, S.C, Ealick, S.E. | | Deposit date: | 1998-04-10 | | Release date: | 1998-07-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calf spleen purine nucleoside phosphorylase complexed with substrates and substrate analogues.
Biochemistry, 37, 1998
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4D8L
 | | Crystal structure of the 2-pyrone-4,6-dicarboxylic acid hydrolase from sphingomonas paucimobilis | | Descriptor: | 2-pyrone-4,6-dicarbaxylate hydrolase | | Authors: | Malashkevich, V.N, Toro, R, Bonanno, J, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2012-01-10 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and Catalytic Mechanism of LigI: Insight into the Amidohydrolase Enzymes of cog3618 and Lignin Degradation.
Biochemistry, 51, 2012
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6CHU
 | | CRYSTAL STRUCTURE OF PROTEIN CITE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM AND ACETATE | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Citrate lyase subunit beta-like protein, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | | Deposit date: | 2018-02-23 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6CJ3
 | | CRYSTAL STRUCTURE OF PROTEIN CITE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM AND PYRUVATE | | Descriptor: | ACETATE ION, Citrate lyase subunit beta-like protein, MAGNESIUM ION, ... | | Authors: | Fedorov, E.V, Fedorov, A.A, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | | Deposit date: | 2018-02-26 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6CJ4
 | | CRYSTAL STRUCTURE OF PROTEIN CITE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM AND ACETOACETATE | | Descriptor: | ACETATE ION, ACETOACETIC ACID, Citrate lyase subunit beta-like protein, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | | Deposit date: | 2018-02-26 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Proc.Natl.Acad.Sci.USA, 116, 2019
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5UIA
 | | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, R-2,3-dihydroxyisovalerate and Magnesium | | Descriptor: | (2S)-2,3-dihydroxy-3-methylbutanoic acid, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Cook, W.J, Fedorov, A.A, Fedorov, E.V, Huang, H, Bonanno, J.B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2017-01-13 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, R-2,3-dihydroxyisovalerate and Magnesium
To be published
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5UHW
 | | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+ and Magnesium | | Descriptor: | MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Oxidoreductase protein | | Authors: | Cook, W.J, Fedorov, A.A, Fedorov, E.V, Huang, H, Bonanno, J.B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2017-01-12 | | Release date: | 2017-01-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+ and Magnesium
To be published
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5UHZ
 | | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, D-Apionate and Magnesium | | Descriptor: | (3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-one, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Cook, W.J, Fedorov, A.A, Fedorov, E.V, Huang, H, Bonanno, J.B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2017-01-12 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, D-Apionate and Magnesium
To be published
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5UI9
 | | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic acid and Magnesium | | Descriptor: | (2S)-2,3-dihydroxy-2-methylpropanoic acid, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Cook, W.J, Fedorov, A.A, Fedorov, E.V, Huang, H, Bonanno, J.B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2017-01-13 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic acid and Magnesium
To be published
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7MSJ
 | | The crystal structure of mouse HVEM | | Descriptor: | SULFATE ION, Tumor necrosis factor receptor superfamily member 14 | | Authors: | Liu, W, Ramagopal, U, Garrett-Thompson, S.C, Fedorov, E, Bonanno, J.B, Almo, S.C. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160.
J.Exp.Med., 218, 2021
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7MSG
 | | The crystal structure of LIGHT in complex with HVEM and CD160 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CD160 antigen, soluble form,Tumor necrosis factor receptor superfamily member 14, ... | | Authors: | Liu, W, Ramagopal, U, Garrett-Thompson, S.C, Fedorov, E, Bonanno, J.B, Almo, S.C. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160.
J.Exp.Med., 218, 2021
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4YNB
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2015-03-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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4YO8
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)(hexyl)amino)methanol | | Descriptor: | Aminodeoxyfutalosine nucleosidase, ZINC ION, {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2015-03-11 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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4WKP
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with 2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase, SULFATE ION | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2014-10-02 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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4WKN
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL, Aminodeoxyfutalosine nucleosidase | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2014-10-02 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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4WKO
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with hydroxybutylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2014-10-02 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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9DA3
 | | Crystal structure of human DNPH1 bound to inhibitor 2a | | Descriptor: | 5-hydroxymethyl-dUMP N-hydrolase, [(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate | | Authors: | Wagner, A.G, Schramm, V.L, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-08-21 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Transition State Analogs of Human DNPH1 Reveal Two Electrophile Migration Mechanisms.
J.Med.Chem., 68, 2025
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9DA5
 | | Crystal structure of human DNPH1 bound to inhibitor 2c | | Descriptor: | 5-hydroxymethyl-dUMP N-hydrolase, [(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate | | Authors: | Wagner, A.G, Schramm, V.L, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-08-21 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Transition State Analogs of Human DNPH1 Reveal Two Electrophile Migration Mechanisms.
J.Med.Chem., 68, 2025
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9DA1
 | | Crystal structure of human DNPH1 bound to inhibitor 1a | | Descriptor: | 5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate), 5-hydroxymethyl-dUMP N-hydrolase | | Authors: | Wagner, A.G, Schramm, V.L, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-08-21 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Transition State Analogs of Human DNPH1 Reveal Two Electrophile Migration Mechanisms.
J.Med.Chem., 68, 2025
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9DA4
 | | Crystal structure of human DNPH1 bound to inhibitor 2b | | Descriptor: | 5-hydroxymethyl-dUMP N-hydrolase, {(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate | | Authors: | Wagner, A.G, Schramm, V.L, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-08-21 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Transition State Analogs of Human DNPH1 Reveal Two Electrophile Migration Mechanisms.
J.Med.Chem., 68, 2025
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9DA2
 | | Crystal structure of human DNPH1 bound to inhibitor 1b | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione, 5-hydroxymethyl-dUMP N-hydrolase, ... | | Authors: | Wagner, A.G, Schramm, V.L, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-08-21 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Transition State Analogs of Human DNPH1 Reveal Two Electrophile Migration Mechanisms.
J.Med.Chem., 68, 2025
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