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1NPA
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BU of 1npa by Molmil
crystal structure of HIV-1 protease-hup
分子名称: (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, POL polyprotein
著者Smith III, A.B, Hirschmann, R, Pasternak, A, Yao, W, Sprengeler, P.A, Holloway, M.K, Kuo, L.C, Chen, Z, Darke, P.L, Schleif, W.A.
登録日2003-01-17
公開日2004-01-27
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献An orally bioavailable pyrrolinone inhibitor of HIV-1 protease: computational analysis and X-ray crystal structure of the enzyme complex.
J.MED.CHEM., 40, 1997
2B8V
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Crystal structure of human Beta-secretase complexed with L-L000430,469
分子名称: 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1
著者Stachel, S.J, Coburn, C.A, Steele, T.G, Crouthamel, M.-C, Pietrak, B.L, Lai, M.-T, Holloway, M.K, Munshi, S.K, Graham, S.L, Vacca, J.P.
登録日2005-10-10
公開日2005-12-06
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Conformationally biased P3 amide replacements of beta-secretase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
3M9F
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BU of 3m9f by Molmil
HIV protease complexed with compound 10b
分子名称: CHLORIDE ION, HIV-1 protease, N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
著者Su, H.P.
登録日2010-03-22
公開日2010-06-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Epsilon substituted lysinol derivatives as HIV-1 protease inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
7KBH
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BU of 7kbh by Molmil
Structure of Human HDAC2 in complex with a 2-substituted benzamide inhibitor (compound 16)
分子名称: CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ...
著者Klein, D.J, Liu, J.
登録日2020-10-02
公開日2020-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Discovery of Highly Selective and Potent HDAC3 Inhibitors Based on a 2-Substituted Benzamide Zinc Binding Group.
Acs Med.Chem.Lett., 11, 2020
7KBG
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BU of 7kbg by Molmil
Structure of Human HDAC2 in complex with a 2-substituted benzamide inhibitor (compound 20)
分子名称: 2,5-dichloro-1H-benzimidazole, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Klein, D.J, Liu, J.
登録日2020-10-02
公開日2020-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Discovery of Highly Selective and Potent HDAC3 Inhibitors Based on a 2-Substituted Benzamide Zinc Binding Group.
Acs Med.Chem.Lett., 11, 2020
7JS8
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STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22)
分子名称: (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Klein, D.J, Yu, W.
登録日2020-08-14
公開日2021-08-11
実験手法X-RAY DIFFRACTION (1.634 Å)
主引用文献Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
7RN5
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Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen
分子名称: ACETYL GROUP, MAGNESIUM ION, PYROPHOSPHATE, ...
著者Hruza, A, Strickland, C.L.
登録日2021-07-29
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen.
ACS Med Chem Lett, 12, 2021
7RNI
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Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen
分子名称: ACETYL GROUP, DIMETHYLALLYL DIPHOSPHATE, MAGNESIUM ION, ...
著者Hruza, A, Strickland, C.L.
登録日2021-07-29
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.978 Å)
主引用文献Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen.
ACS Med Chem Lett, 12, 2021
7LTG
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BU of 7ltg by Molmil
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN
分子名称: (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Klein, D.J, Beshore, D.C.
登録日2021-02-19
公開日2021-05-05
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
7LTK
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STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR THAT LACKS A ZINC BINDING GROUP (COMPOUND 12)
分子名称: ACETATE ION, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Klein, D.J, Beshore, D.C.
登録日2021-02-19
公開日2021-05-05
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
7LTL
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BU of 7ltl by Molmil
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR LACKING A ZINC BINDING GROUP (COMPOUND 19)
分子名称: (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide, ACETATE ION, CALCIUM ION, ...
著者Klein, D.J, Beshore, D.C.
登録日2021-02-19
公開日2021-05-05
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
6XDM
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BU of 6xdm by Molmil
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ARYL KETONE INHIBITOR
分子名称: CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ...
著者Klein, D.J, Liu, J.
登録日2020-06-11
公開日2020-07-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Selective Class I HDAC Inhibitors Based on Aryl Ketone Zinc Binding Induce HIV-1 Protein for Clearance.
Acs Med.Chem.Lett., 11, 2020
2OAH
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BU of 2oah by Molmil
Crystal Structure of Human Beta Secretase Complexed with inhibitor
分子名称: Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE
著者Munshi, S.
登録日2006-12-15
公開日2007-08-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation.
Bioorg.Med.Chem.Lett., 17, 2007
2NTR
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BU of 2ntr by Molmil
Crystal structure of Human Bace-1 bound to inhibitor
分子名称: (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine, Beta-secretase 1
著者Munshi, S.
登録日2006-11-08
公開日2007-11-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites.
Bioorg.Med.Chem.Lett., 17, 2007
5IVT
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BU of 5ivt by Molmil
Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium
分子名称: (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide, ACETATE ION, CHLORIDE ION, ...
著者Su, H.P.
登録日2016-03-21
公開日2016-05-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
5IVR
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Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
分子名称: CHLORIDE ION, N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, Protease
著者Su, H.P.
登録日2016-03-21
公開日2016-05-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
5IVQ
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Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-(3-morpholin-4-ium-2-ylpropylamino)-2-oxo-ethyl]carbamate
分子名称: CHLORIDE ION, Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide, Protease
著者Su, H.P.
登録日2016-03-21
公開日2016-05-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
5IVS
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Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5S)-5-(benzylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
分子名称: CHLORIDE ION, N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, Protease
著者Su, H.P.
登録日2016-03-21
公開日2016-05-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Acs Med.Chem.Lett., 7, 2016
5W2E
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HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876
分子名称: 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide, Genome polyprotein
著者Lesburg, C.A, Ummat, A.
登録日2017-06-06
公開日2017-08-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Development of a New Structural Class of Broadly Acting HCV Non-Nucleoside Inhibitors Leading to the Discovery of MK-8876.
ChemMedChem, 12, 2017
1TQF
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BU of 1tqf by Molmil
Crystal structure of human Beta secretase complexed with inhibitor
分子名称: 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE, Beta-secretase 1
著者Munshi, S, Chen, Z, Kuo, L.
登録日2004-06-17
公開日2004-11-09
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases.
J.Med.Chem., 47, 2004
2B8L
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Crystal structure of human beta secretase complexed with inhibitor
分子名称: Beta-secretase 1, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
著者Munshi, S.K, Kuo, L.
登録日2005-10-07
公開日2005-10-18
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Conformationally biased P3 amide replacements of beta-secretase inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
2QMP
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Crystal Structure of HIV-1 protease complexed with PL-100
分子名称: N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, Pol polyprotein
著者Allison, T.J.
登録日2007-07-16
公開日2008-07-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of HIV-1 protease complexed with PL-100
To be Published
6B3F
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Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
6B38
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Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
6B3G
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Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017

 

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