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PDB: 39 件
1M7N
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Crystal Structure of Unactivated APO Insulin-like Growth Factor-1 Receptor Kinase Domain
分子名称: Insulin-like growth factor I receptor
著者Munshi, S, Kuo, L.
登録日2002-07-22
公開日2003-01-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal structure of the Apo, unactivated insulin-like growth factor-1 receptor kinase. Implication for inhibitor specificity.
J.Biol.Chem., 277, 2002
1TQF
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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
1P4O
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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
1C6Z
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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
2IS0
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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
2IRZ
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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2023-08-30
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
1C6X
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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: 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, 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
1C6Y
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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: N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, 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
1C70
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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: N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HYDROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINOCARBONYL]-PIPERAZINYL]-PENTANEAMIDE, PROTEIN (PROTEASE)
著者Munshi, S.
登録日1999-12-29
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
2PH8
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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
2QZK
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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
2PH6
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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
2QZL
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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2023-08-30
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
2BPY
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BU of 2bpy by Molmil
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
2BPX
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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
2BPZ
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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
2BPW
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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
2BPV
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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
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
2P8H
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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
2OAH
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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
3FKT
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BU of 3fkt by Molmil
Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor
分子名称: Beta-secretase 1, N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
著者Munshi, S.
登録日2008-12-17
公開日2009-01-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery and X-ray Crystallographic Analysis of a Iminohydantoin Inhibitor of beta-Secretase
J.Med.Chem., 51, 2008
8V15
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Human SIRT3 bound to p53-AMC peptide, Carba-NAD, and Honokiol
分子名称: (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, ...
著者Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T.
登録日2023-11-19
公開日2023-12-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
8V2N
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Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD
分子名称: CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ...
著者Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T.
登録日2023-11-23
公開日2023-12-06
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
1GG4
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CRYSTAL STRUCTURE OF ESCHERICHIA COLI UDPMURNAC-TRIPEPTIDE D-ALANYL-D-ALANINE-ADDING ENZYME (MURF) AT 2.3 ANGSTROM RESOLUTION
分子名称: UDP-N-ACETYLMURAMOYLALANYL-D-GLUTAMYL-2,6-DIAMINOPIMELATE-D-ALANYL-D-ALANYL LIGASE
著者Yan, Y, Munshi, S, Chen, Z.
登録日2000-07-12
公開日2000-12-20
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of Escherichia coli UDPMurNAc-tripeptide d-alanyl-d-alanine-adding enzyme (MurF) at 2.3 A resolution.
J.Mol.Biol., 304, 2000

 

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