2HNQ
 
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2HNP
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1A5Y
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6VIN
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8UVO
 | | Human p97/VCP R155H mutant structure with a triazole inhibitor (NSC804515) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, DeVore, K, Chiu, P.-L. | | Deposit date: | 2023-11-03 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Commun Chem, 7, 2024
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8UVP
 | | Human p97/VCP R155H mutant structure with a triazole inhibitor (NSC819701/up) | | Descriptor: | 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one, ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, DeVore, K, Chiu, P.-L. | | Deposit date: | 2023-11-03 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Commun Chem, 7, 2024
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8UV2
 | | Human p97/VCP structure with a triazole inhibitor (NSC799462/hexamer) | | Descriptor: | 3-(2,6-difluoro-4-{[(4P)-5-{[(2S)-hexan-2-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate, ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, DeVore, K, Chiu, P.-L. | | Deposit date: | 2023-11-02 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Commun Chem, 7, 2024
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8UVQ
 | | Human p97/VCP R155H mutant structure with a triazole inhibitor (NSC819701/down) | | Descriptor: | 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one, ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, DeVore, K, Chiu, P.-L. | | Deposit date: | 2023-11-03 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Commun Chem, 7, 2024
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9BOQ
 | | Human p97/VCP structure with a triazole inhibitor (NSC799462/dodecamer) | | Descriptor: | 3-(2,6-difluoro-4-{[(4P)-5-{[(2S)-hexan-2-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate, ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase | | Authors: | Nandi, P, DeVore, K, Chiu, P.-L. | | Deposit date: | 2024-05-05 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.33 Å) | | Cite: | Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Commun Chem, 7, 2024
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6UGK
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1PTT
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1PTV
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1PTU
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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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6Q0D
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Dranow, D.M, Davies, D.R. | | Deposit date: | 2019-08-01 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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6Q13
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | | Authors: | Davies, D.R, Dranow, D.M. | | Deposit date: | 2019-08-02 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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1PTY
 | | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH TWO PHOSPHOTYROSINE MOLECULES | | Descriptor: | MAGNESIUM ION, O-PHOSPHOTYROSINE, PROTEIN TYROSINE PHOSPHATASE 1B | | Authors: | Zhao, Y, Puius, Y.A, Sullivan, M, Lawrence, D, Almo, S.C, Zhang, Z.-Y. | | Deposit date: | 1997-01-16 | | Release date: | 1998-01-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 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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5W8J
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 | | Descriptor: | 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Lukacs, C.M, Moulin, A. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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5W8K
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 and NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Lukacs, C.M, Dranow, D.M. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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5W8I
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 23 and Zinc | | Descriptor: | 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, CITRIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Lukacs, C.M, Abendroth, J. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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5W8L
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, ... | | Authors: | Davies, D.R, Dranow, D.M. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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5W8H
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 11 | | Descriptor: | 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Lukacs, C.M, Dranow, D.M. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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1SUG
 | | 1.95 A structure of apo protein tyrosine phosphatase 1B | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Protein-tyrosine phosphatase, ... | | Authors: | Pedersen, A.K, Peters, G.H, Moller, K.B, Iversen, L.F, Kastrup, J.S. | | Deposit date: | 2004-03-26 | | Release date: | 2004-09-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Water-molecule network and active-site flexibility of apo protein tyrosine phosphatase 1B.
Acta Crystallogr.,Sect.D, 60, 2004
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1EEN
 | | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH ACETYL-D-A-D-BPA-PTYR-L-I-P-Q-Q-G | | Descriptor: | ACETIC ACID, ALA-ASP-PBF-PTR-LEU-ILE-PRO, MAGNESIUM ION, ... | | Authors: | Puius, Y.A, Zhao, Y, Almo, S.C, Zhang, Z.Y. | | Deposit date: | 2000-02-01 | | Release date: | 2001-02-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of plasticity in protein tyrosine phosphatase 1B substrate recognition.
Biochemistry, 39, 2000
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1EEO
 | | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH ACETYL-E-L-E-F-PTYR-M-D-Y-E-NH2 | | Descriptor: | ACETYL-E-L-E-F-PTYR-M-D-Y-E-NH2 PEPTIDE, MAGNESIUM ION, PROTEIN TYROSINE PHOSPHATASE 1B | | Authors: | Sarmiento, M, Puius, Y.A, Vetter, S.W, Lawrence, D.S, Almo, S.C, Zhang, Z.Y. | | Deposit date: | 2000-02-01 | | Release date: | 2001-02-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of plasticity in protein tyrosine phosphatase 1B substrate recognition.
Biochemistry, 39, 2000
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