1DB3
 
 | | E.COLI GDP-MANNOSE 4,6-DEHYDRATASE | | Descriptor: | GDP-MANNOSE 4,6-DEHYDRATASE | | Authors: | Somoza, J.R, Menon, S, Somers, W.S, Sullivan, F.X. | | Deposit date: | 1999-11-02 | | Release date: | 1999-11-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and kinetic analysis of Escherichia coli GDP-mannose 4,6 dehydratase provides insights into the enzyme's catalytic mechanism and regulation by GDP-fucose.
Structure Fold.Des., 8, 2000
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4XE0
 | | Idelalisib bound to the p110 subunit of PI3K delta | | Descriptor: | 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2014-12-20 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.434 Å) | | Cite: | Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
J.Biol.Chem., 290, 2015
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5I6U
 | | The crystal structure of PI3Kdelta with compound 32 | | Descriptor: | 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2016-02-16 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.842 Å) | | Cite: | The crystal structure of PI3Kdelta with compound 32
To Be Published
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1VKG
 | | Crystal Structure of Human HDAC8 complexed with CRA-19156 | | Descriptor: | 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE, Histone deacetylase 8, SODIUM ION, ... | | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | | Deposit date: | 2004-05-13 | | Release date: | 2004-07-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
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1FH0
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1HGX
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1MOL
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5I4U
 | | The crystal structure of PI3Kdelta with compound 34 | | Descriptor: | 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2016-02-12 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.372 Å) | | Cite: | The Design and Synthesis of Potent, Selective and Metabolically Stable PI3K[delta] Inhibitors
To be published
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2G7Y
 | | Human Cathepsin S with inhibitor CRA-16981 | | Descriptor: | (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE, Cathepsin S | | Authors: | Somoza, J.R. | | Deposit date: | 2006-03-01 | | Release date: | 2006-09-05 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human Cathepsin S with inhibitor CRA-16981
To be Published
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2G6D
 | | Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009 | | Descriptor: | N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE, cathepsin S | | Authors: | Somoza, J.R. | | Deposit date: | 2006-02-24 | | Release date: | 2006-04-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009
To be Published
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6AYW
 | | The structure of human CamKII with bound inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The structure of human CamKII with bound inhibitor
To Be Published
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1M6D
 | | Crystal structure of human cathepsin F | | Descriptor: | 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE, Cathepsin F | | Authors: | Somoza, J.R, Palmer, J.T, Ho, J.D. | | Deposit date: | 2002-07-15 | | Release date: | 2003-07-15 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The crystal structure of human cathepsin F and its implications for the development of novel immunomodulators
J.Mol.Biol., 322, 2002
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2FYE
 | | Mutant Human Cathepsin S with irreversible inhibitor CRA-14013 | | Descriptor: | N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-CARBOXAMIDE, cathepsin S preproprotein | | Authors: | Somoza, J.R. | | Deposit date: | 2006-02-07 | | Release date: | 2006-08-08 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mutant Human Cathepsin S with irreversible inhibitor CRA-14013
To be Published
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2FQ9
 | | Cathepsin S with nitrile inhibitor | | Descriptor: | N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE, cathepsin S | | Authors: | Somoza, J.R. | | Deposit date: | 2006-01-17 | | Release date: | 2006-03-21 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Cathepsin S with nitrile inhibitor
To be Published
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2FRA
 | | Human Cathepsin S with CRA-27934, a Nitrile Inhibitor | | Descriptor: | N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE, cathepsin S | | Authors: | Somoza, J.R. | | Deposit date: | 2006-01-19 | | Release date: | 2006-07-25 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Human Cathepsin S with CRA-27934, a Nitrile Inhibitor
To be Published
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2FUD
 | | Human Cathepsin S with Inhibitor CRA-27566 | | Descriptor: | N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE, cathepsin S | | Authors: | Somoza, J.R. | | Deposit date: | 2006-01-26 | | Release date: | 2006-08-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Human Cathepsin S with Inhibitor CRA-27566
To be Published
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2FT2
 | | Human Cathepsin S with Inhibitor CRA-29728 | | Descriptor: | N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE, cathepsin S | | Authors: | Somoza, J.R. | | Deposit date: | 2006-01-23 | | Release date: | 2006-07-25 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Human Cathepsin S with Inhibitor CRA-29728
To be Published
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2FRQ
 | | Human Cathepsin S with Inhibitor CRA-26871 | | Descriptor: | N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE, cathepsin S | | Authors: | Somoza, J.R. | | Deposit date: | 2006-01-19 | | Release date: | 2006-07-25 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Human Cathepsin S with Inhibitor CRA-26871
To be Published
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2GDD
 | | Human beta II tryptase with inhibitor CRA-27592 | | Descriptor: | BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE, Tryptase beta-2 | | Authors: | Somoza, J.R. | | Deposit date: | 2006-03-15 | | Release date: | 2006-04-11 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Human beta II tryptase with inhibitor CRA-27592
To be Published
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1P57
 | | Extracellular domain of human hepsin | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE, Serine protease hepsin | | Authors: | Somoza, J.R, Ho, J.D, Luong, C, Sprengeler, P.A, Mortara, K, Shrader, W.D, Sperandio, D, Chan, H, McGrath, M.E, Katz, B.A. | | Deposit date: | 2003-04-25 | | Release date: | 2004-01-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Structure of the Extracellular Region of Human Hepsin Reveals a Serine Protease Domain and a Novel Scavenger Receptor Cysteine-Rich (SRCR) Domain
Structure, 11, 2003
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1T69
 | | Crystal Structure of human HDAC8 complexed with SAHA | | Descriptor: | Histone deacetylase 8, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, ZINC ION | | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | | Deposit date: | 2004-05-05 | | Release date: | 2004-07-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
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1T67
 | | Crystal Structure of Human HDAC8 complexed with MS-344 | | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, SODIUM ION, ... | | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | | Deposit date: | 2004-05-05 | | Release date: | 2004-07-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
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1T64
 | | Crystal Structure of human HDAC8 complexed with Trichostatin A | | Descriptor: | CALCIUM ION, Histone deacetylase 8, SODIUM ION, ... | | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | | Deposit date: | 2004-05-05 | | Release date: | 2004-07-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
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5T7F
 | | PI3Kdelta in complex with the inhibitor GS-643624 | | Descriptor: | 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2016-09-04 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
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3UDL
 | | 3-heterocyclyl quinolone bound to HCV NS5B | | Descriptor: | 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one, HCV NS5B polymerase | | Authors: | Somoza, J.R. | | Deposit date: | 2011-10-28 | | Release date: | 2011-12-21 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Quinolones as HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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