4VGC
 
 | | GAMMA-CHYMOTRYPSIN D-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID, GAMMA CHYMOTRYPSIN, SULFATE ION | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-05-01 | | Release date: | 1997-11-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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3VGC
 | | GAMMA-CHYMOTRYPSIN L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ACID INHIBITOR COMPLEX | | Descriptor: | GAMMA CHYMOTRYPSIN, L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID, SULFATE ION | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-05-01 | | Release date: | 1997-11-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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3VSB
 | | SUBTILISIN CARLSBERG D-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-09-25 | | Release date: | 1998-03-25 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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1AV7
 | | SUBTILISIN CARLSBERG L-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-09-29 | | Release date: | 1998-04-01 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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1AVT
 | | SUBTILISIN CARLSBERG D-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-09-19 | | Release date: | 1998-03-25 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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4GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, MIXED DISULFIDE BETWEEN TRYPANOTHIONE AND THE ENZYME | | Descriptor: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1997-02-12 | | Release date: | 1997-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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5GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, GLUTATHIONYLSPERMIDINE COMPLEX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE, GLUTATHIONYLSPERMIDINE DISULFIDE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1997-02-12 | | Release date: | 1997-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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1GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E/R37W MUTANT | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1996-12-17 | | Release date: | 1997-06-16 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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1VGC
 | | GAMMA-CHYMOTRYPSIN L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | GAMMA CHYMOTRYPSIN, L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID, SULFATE ION | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-05-01 | | Release date: | 1997-11-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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1VSB
 | | SUBTILISIN CARLSBERG L-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | SUBTILISIN CARLSBERG, TYPE VIII | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-09-17 | | Release date: | 1998-03-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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3GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, OXIDIZED TRYPANOTHIONE COMPLEX | | Descriptor: | 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1997-02-12 | | Release date: | 1997-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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2VGC
 | | GAMMA-CHYMOTRYPSIN D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID, GAMMA CHYMOTRYPSIN, SULFATE ION | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-05-01 | | Release date: | 1997-11-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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2GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, OXIDIZED GLUTATHIONE COMPLEX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE, OXIDIZED GLUTATHIONE DISULFIDE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1997-02-12 | | Release date: | 1997-08-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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3JYA
 | | Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors | | Descriptor: | 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Stoll, V.S. | | Deposit date: | 2009-09-21 | | Release date: | 2009-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors
TO BE PUBLISHED
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3JY0
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3JXW
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2OH0
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2OJF
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2F7E
 | | PKA complexed with (S)-2-(1H-Indol-3-yl)-1-(5-isoquinolin-6-yl-pyridin-3-yloxymethyl-etylamine | | Descriptor: | (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE, PKI inhibitory peptide, cAMP-dependent protein kinase, ... | | Authors: | Stoll, V.S. | | Deposit date: | 2005-11-30 | | Release date: | 2006-06-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and structure-activity relationship of 3,4'-bispyridinylethylenes: discovery of a potent 3-isoquinolinylpyridine inhibitor of protein kinase B (PKB/Akt) for the treatment of cancer.
Bioorg.Med.Chem.Lett., 16, 2006
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5DAF
 | | Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063 | | Descriptor: | (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile, Kelch-like ECH-associated protein 1 | | Authors: | Huerta, C, Jiang, X, Trevino, I, Bender, C.F, Swinger, K.K, Stoll, V.S, Ferguson, D.A, Thomas, P.J, Probst, B, Dulubova, I, Visnick, M, Wigley, W.C. | | Deposit date: | 2015-08-19 | | Release date: | 2016-08-10 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding.
Biochim.Biophys.Acta, 1860, 2016
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8SL1
 | | Cryo-EM structure of PAPP-A2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Judge, R.A, Stoll, V.S, Eaton, D, Hao, Q, Bratkowski, M.A. | | Deposit date: | 2023-04-20 | | Release date: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Cryo-EM structure of human PAPP-A2 and mechanism of substrate recognition
Commun Chem, 6, 2023
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6X81
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6X85
 | | Crystal Structure of TNFalpha with indolinone compound 9 | | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one, Tumor necrosis factor | | Authors: | Longenecker, K.L, Stoll, V.S. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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5DAD
 | | Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014 | | Descriptor: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile, Kelch-like ECH-associated protein 1 | | Authors: | Huerta, C, Jiang, X, Trevino, I, Bender, C.F, Swinger, K.K, Stoll, V.S, Ferguson, D.A, Thomas, P.J, Probst, B, Dulubova, I, Visnick, M, Wigley, W.C. | | Deposit date: | 2015-08-19 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding.
Biochim.Biophys.Acta, 1860, 2016
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1U68
 | | DHNA 7,8 DIHYDRONEOPTERIN COMPLEX | | Descriptor: | 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2004-07-29 | | Release date: | 2004-10-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization.
J.MED.CHEM., 47, 2004
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