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PDB: 49 件
1VKG
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BU of 1vkg by Molmil
Crystal Structure of Human HDAC8 complexed with CRA-19156
分子名称: 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE, Histone deacetylase 8, SODIUM ION, ...
著者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.
登録日2004-05-13
公開日2004-07-27
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
6DGT
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BU of 6dgt by Molmil
Selective PI3K beta inhibitor bound to PI3K delta
分子名称: 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Somoza, J, Villasenor, A, McGrath, M.
登録日2018-05-18
公開日2018-08-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.601 Å)
主引用文献Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
1M6D
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BU of 1m6d by Molmil
Crystal structure of human cathepsin F
分子名称: 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE, Cathepsin F
著者Somoza, J.R, Palmer, J.T, Ho, J.D.
登録日2002-07-15
公開日2003-07-15
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The crystal structure of human cathepsin F and its implications for the development of novel immunomodulators
J.Mol.Biol., 322, 2002
5I6U
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BU of 5i6u by Molmil
The crystal structure of PI3Kdelta with compound 32
分子名称: 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
著者Somoza, J.R, Villasenor, A.G.
登録日2016-02-16
公開日2017-02-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.842 Å)
主引用文献The crystal structure of PI3Kdelta with compound 32
To Be Published
4XE0
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BU of 4xe0 by Molmil
Idelalisib bound to the p110 subunit of PI3K delta
分子名称: 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
著者Somoza, J.R, Villasenor, A.
登録日2014-12-20
公開日2015-02-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.434 Å)
主引用文献Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
J.Biol.Chem., 290, 2015
3UDL
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BU of 3udl by Molmil
3-heterocyclyl quinolone bound to HCV NS5B
分子名称: 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
著者Somoza, J.R.
登録日2011-10-28
公開日2011-12-21
実験手法X-RAY DIFFRACTION (2.174 Å)
主引用文献Quinolones as HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
2FPZ
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BU of 2fpz by Molmil
Human tryptase with 2-amino benzimidazole
分子名称: 2H-BENZOIMIDAZOL-2-YLAMINE, Tryptase beta-2
著者Somoza, J.R.
登録日2006-01-17
公開日2006-03-07
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006
2FS8
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BU of 2fs8 by Molmil
Human beta-tryptase II with inhibitor CRA-29382
分子名称: ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE, Tryptase beta-2
著者Somoza, J.R.
登録日2006-01-21
公開日2006-03-21
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006
5I4U
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BU of 5i4u by Molmil
The crystal structure of PI3Kdelta with compound 34
分子名称: 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
著者Somoza, J.R, Villasenor, A.G.
登録日2016-02-12
公開日2017-02-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.372 Å)
主引用文献The Design and Synthesis of Potent, Selective and Metabolically Stable PI3K[delta] Inhibitors
To be published
2F7D
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BU of 2f7d by Molmil
A mutant rabbit cathepsin K with a nitrile inhibitor
分子名称: (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE, Cathepsin K
著者Somoza, J.R.
登録日2005-11-30
公開日2006-03-07
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Beta-substituted cyclohexanecarboxamide: a nonpeptidic framework for the design of potent inhibitors of cathepsin K.
J.Med.Chem., 49, 2006
3PHE
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BU of 3phe by Molmil
HCV NS5B with a bound quinolone inhibitor
分子名称: 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate, HCV encoded nonstructural 5B protein
著者Somoza, J.R, To, N, Lehoux, I.
登録日2010-11-03
公開日2010-11-17
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Quinolones as HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
6BAB
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BU of 6bab by Molmil
The structure of human CamKII with bound inhibitor
分子名称: Calcium/calmodulin-dependent protein kinase type II subunit delta, L(+)-TARTARIC ACID, N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
著者Somoza, J.R, Villasenor, A.G.
登録日2017-10-12
公開日2017-11-29
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献TBD
To Be Published
5T7F
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BU of 5t7f by Molmil
PI3Kdelta in complex with the inhibitor GS-643624
分子名称: 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
著者Somoza, J.R, Villasenor, A.
登録日2016-09-04
公開日2016-12-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
5T8I
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BU of 5t8i by Molmil
PI3Kdelta in complex with the inhibitor GS-9901
分子名称: 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Somoza, J.R, Villasenor, A.
登録日2016-09-07
公開日2016-12-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
5VLO
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BU of 5vlo by Molmil
The structure of human CamKII with bound inhibitor
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
著者Somoza, J.R, Villasenor, A.G.
登録日2017-04-25
公開日2017-08-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Inhibitors of CamKII
To Be Published
6AYW
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BU of 6ayw by Molmil
The structure of human CamKII with bound inhibitor
分子名称: 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
著者Somoza, J.R, Villasenor, A.G.
登録日2017-09-08
公開日2017-11-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献The structure of human CamKII with bound inhibitor
To Be Published
2FRA
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BU of 2fra by Molmil
Human Cathepsin S with CRA-27934, a Nitrile Inhibitor
分子名称: N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE, cathepsin S
著者Somoza, J.R.
登録日2006-01-19
公開日2006-07-25
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Human Cathepsin S with CRA-27934, a Nitrile Inhibitor
To be Published
2FUD
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BU of 2fud by Molmil
Human Cathepsin S with Inhibitor CRA-27566
分子名称: N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE, cathepsin S
著者Somoza, J.R.
登録日2006-01-26
公開日2006-08-01
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Human Cathepsin S with Inhibitor CRA-27566
To be Published
1HGX
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BU of 1hgx by Molmil
HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORIBOSYLTRANSFERASE (HGXPRTASE)
分子名称: GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORIBOSYLTRANSFERASE, SULFATE ION
著者Somoza, J.R, Wang, C.C, Fletterick, R.J.
登録日1996-03-12
公開日1996-08-17
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of the hypoxanthine-guanine-xanthine phosphoribosyltransferase from the protozoan parasite Tritrichomonas foetus.
Biochemistry, 35, 1996
1FH0
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BU of 1fh0 by Molmil
CRYSTAL STRUCTURE OF HUMAN CATHEPSIN V COMPLEXED WITH AN IRREVERSIBLE VINYL SULFONE INHIBITOR
分子名称: CATHEPSIN V, Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide, SULFATE ION
著者Somoza, J.R.
登録日2000-07-30
公開日2001-07-30
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of human cathepsin V.
Biochemistry, 39, 2000
2FYE
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BU of 2fye by Molmil
Mutant Human Cathepsin S with irreversible inhibitor CRA-14013
分子名称: 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
著者Somoza, J.R.
登録日2006-02-07
公開日2006-08-08
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Mutant Human Cathepsin S with irreversible inhibitor CRA-14013
To be Published
2FQ9
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BU of 2fq9 by Molmil
Cathepsin S with nitrile inhibitor
分子名称: 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
著者Somoza, J.R.
登録日2006-01-17
公開日2006-03-21
最終更新日2019-07-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Cathepsin S with nitrile inhibitor
To be Published
2FT2
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BU of 2ft2 by Molmil
Human Cathepsin S with Inhibitor CRA-29728
分子名称: N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE, cathepsin S
著者Somoza, J.R.
登録日2006-01-23
公開日2006-07-25
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Human Cathepsin S with Inhibitor CRA-29728
To be Published
2FRQ
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Human Cathepsin S with Inhibitor CRA-26871
分子名称: N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE, cathepsin S
著者Somoza, J.R.
登録日2006-01-19
公開日2006-07-25
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Human Cathepsin S with Inhibitor CRA-26871
To be Published
2FS9
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Human beta tryptase II with inhibitor CRA-28427
分子名称: ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE, Tryptase beta-2
著者Somoza, J.R.
登録日2006-01-21
公開日2006-03-07
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-guided design of Peptide-based tryptase inhibitors.
Biochemistry, 45, 2006

 

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