4VGC
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![BU of 4vgc by Molmil](/molmil-images/mine/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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1AV7
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![BU of 1av7 by Molmil](/molmil-images/mine/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
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![BU of 1avt by Molmil](/molmil-images/mine/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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1VGC
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![BU of 1vgc by Molmil](/molmil-images/mine/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
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![BU of 1vsb by Molmil](/molmil-images/mine/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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3VGC
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![BU of 3vgc by Molmil](/molmil-images/mine/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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5GRT
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![BU of 5grt by Molmil](/molmil-images/mine/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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3VSB
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![BU of 3vsb by Molmil](/molmil-images/mine/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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4GRT
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![BU of 4grt by Molmil](/molmil-images/mine/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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3JY0
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![BU of 3jy0 by Molmil](/molmil-images/mine/3jy0) | |
3JYA
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![BU of 3jya by Molmil](/molmil-images/mine/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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3JXW
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![BU of 3jxw by Molmil](/molmil-images/mine/3jxw) | |
1GRT
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![BU of 1grt by Molmil](/molmil-images/mine/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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2OJF
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![BU of 2ojf by Molmil](/molmil-images/mine/2ojf) | |
3GRT
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![BU of 3grt by Molmil](/molmil-images/mine/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
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![BU of 2vgc by Molmil](/molmil-images/mine/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
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![BU of 2grt by Molmil](/molmil-images/mine/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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2F7E
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![BU of 2f7e by Molmil](/molmil-images/mine/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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3GGA
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![BU of 3gga by Molmil](/molmil-images/mine/3gga) | HIV Protease inhibitors with pseudo-symmetric cores | Descriptor: | V-1 protease, methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate | Authors: | Stoll, V.S. | Deposit date: | 2009-02-27 | Release date: | 2009-05-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects. J.Med.Chem., 52, 2009
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3GGV
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![BU of 3ggv by Molmil](/molmil-images/mine/3ggv) | HIV Protease, pseudo-symmetric inhibitors | Descriptor: | V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | Authors: | Stoll, V.S. | Deposit date: | 2009-03-02 | Release date: | 2009-05-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects. J.Med.Chem., 52, 2009
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3GGX
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![BU of 3ggx by Molmil](/molmil-images/mine/3ggx) | HIV Protease, pseudo-symmetric inhibitors | Descriptor: | V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | Authors: | Stoll, V.S. | Deposit date: | 2009-03-02 | Release date: | 2009-05-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects. J.Med.Chem., 52, 2009
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2OH0
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![BU of 2oh0 by Molmil](/molmil-images/mine/2oh0) | |
5DAD
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![BU of 5dad by Molmil](/molmil-images/mine/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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1T7K
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![BU of 1t7k by Molmil](/molmil-images/mine/1t7k) | Crystal Structure of HIV Protease complexed with Arylsulfonamide azacyclic urea | Descriptor: | 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE, Pol polyprotein [Contains: Protease (Retropepsin)] | Authors: | Huang, P.P, Randolph, J.T, Klein, L.L, Vasavanonda, S, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | Deposit date: | 2004-05-10 | Release date: | 2004-10-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis and Antiviral Activity of P1' Arylsulfonamide Azacyclic Urea HIV Protease Inhibitors Bioorg.Med.Chem.Lett., 14, 2004
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5DAF
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![BU of 5daf by Molmil](/molmil-images/mine/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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