1C6Z
 
 | | ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP. | | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PROTEIN (PROTEASE) | | 著者 | Munshi, S. | | 登録日 | 1999-12-28 | | 公開日 | 2000-12-28 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | An alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease.
Acta Crystallogr.,Sect.D, 56, 2000
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1C6X
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1C6Y
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2BPW
 | | HIV-1 protease-inhibitor complex | | 分子名称: | 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE, HIV-1 PROTEASE | | 著者 | Munshi, S, Chen, Z. | | 登録日 | 1998-01-22 | | 公開日 | 1999-02-23 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2BPZ
 | | HIV-1 protease-inhibitor complex | | 分子名称: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | | 著者 | Munshi, S, Chen, Z. | | 登録日 | 1998-01-22 | | 公開日 | 1999-02-23 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2BPX
 | | HIV-1 protease-inhibitor complex | | 分子名称: | HIV-1 PROTEASE, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE | | 著者 | Munshi, S, Chen, Z. | | 登録日 | 1998-01-22 | | 公開日 | 1999-02-23 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2BPY
 | | HIV-1 protease-inhibitor complex | | 分子名称: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | | 著者 | Munshi, S, Chen, Z. | | 登録日 | 1998-01-22 | | 公開日 | 1999-02-23 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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1TQF
 | | 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 | 2024-10-16 | | 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
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1C70
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1M7N
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1P4O
 | | Structure of Apo unactivated IGF-1R KInase domain at 1.5A resolution. | | 分子名称: | Insulin-like growth factor I receptor protein | | 著者 | Munshi, S, Kornienko, M, Hall, D.L, Darke, P.L, Waxman, L, Kuo, L.C. | | 登録日 | 2003-04-23 | | 公開日 | 2003-04-29 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure of apo, unactivated insulin-like growth factor-1 receptor kinase at 1.5 A resolution.
Acta Crystallogr.,Sect.D, 59, 2003
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2BPV
 | | HIV-1 protease-inhibitor complex | | 分子名称: | 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE, HIV-1 PROTEASE | | 著者 | Munshi, S, Chen, Z. | | 登録日 | 1998-01-22 | | 公開日 | 1999-02-23 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2QZK
 | | Crystal structure of human Beta Secretase complexed with I21 | | 分子名称: | 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile, Beta-secretase 1 | | 著者 | Munshi, S. | | 登録日 | 2007-08-16 | | 公開日 | 2008-04-29 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2NTR
 | | 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
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2PH8
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | 分子名称: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | | 著者 | Munshi, S. | | 登録日 | 2007-04-10 | | 公開日 | 2008-04-22 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2P8H
 | | Crystal structure of human beta secretase complexed with inhibitor | | 分子名称: | Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE | | 著者 | Munshi, S. | | 登録日 | 2007-03-22 | | 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 | Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1.
Chemmedchem, 2, 2007
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2OAH
 | | 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
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2IS0
 | | Crystal structure of human Beta-secretase complexed with inhibitor | | 分子名称: | (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE, Beta-secretase 1 | | 著者 | Munshi, S. | | 登録日 | 2006-10-16 | | 公開日 | 2006-11-14 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
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2IRZ
 | | Crystal structure of human Beta-secretase complexed with inhibitor | | 分子名称: | 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1 | | 著者 | Munshi, S. | | 登録日 | 2006-10-16 | | 公開日 | 2006-11-14 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
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2B8L
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2QZL
 | | Crystal Structure of human Beta Secretase complexed with IXS | | 分子名称: | Beta-secretase 1, N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide | | 著者 | Munshi, S. | | 登録日 | 2007-08-16 | | 公開日 | 2008-04-22 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | BACE-1 inhibition by a series of psi[CH2NH] reduced amide isosteres
Bioorg.Med.Chem.Lett., 16, 2006
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2PH6
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | 分子名称: | 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION | | 著者 | Munshi, S. | | 登録日 | 2007-04-10 | | 公開日 | 2007-06-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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3FKT
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1C6V
 | | SIV INTEGRASE (CATALYTIC DOMAIN + DNA BIDING DOMAIN COMPRISING RESIDUES 50-293) MUTANT WITH PHE 185 REPLACED BY HIS (F185H) | | 分子名称: | PROTEIN (SIU89134), PROTEIN (SIV INTEGRASE) | | 著者 | Chen, Z, Yan, Y, Munshi, S, Li, Y, Zruygay-Murphy, J, Xu, B, Witmer, M, Felock, P, Wolfe, A, Sardana, V, Emini, E.A, Hazuda, D, Kuo, L.C. | | 登録日 | 1999-12-21 | | 公開日 | 2000-12-27 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | X-ray structure of simian immunodeficiency virus integrase containing the core and C-terminal domain (residues 50-293)--an initial glance of the viral DNA binding platform.
J.Mol.Biol., 296, 2000
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3DFJ
 | | Crystal structure of human Prostasin | | 分子名称: | CHLORIDE ION, Prostasin | | 著者 | Su, H.P, Rickert, K.W, Darke, P.L, Munshi, S.K. | | 登録日 | 2008-06-12 | | 公開日 | 2008-10-14 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structure of human prostasin, a target for the regulation of hypertension.
J.Biol.Chem., 283, 2008
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