2BBB
| Structure of HIV1 protease and hh1_173_3a complex. | 分子名称: | (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | 著者 | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | 登録日 | 2005-10-17 | 公開日 | 2005-11-15 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains Bioorg.Med.Chem.Lett., 16, 2006
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2BB9
| Structure of HIV1 protease and AKC4p_133a complex. | 分子名称: | 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | 著者 | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | 登録日 | 2005-10-17 | 公開日 | 2005-11-15 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains Bioorg.Med.Chem.Lett., 16, 2006
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3UFL
| Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency | 分子名称: | (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone, Beta-secretase 1, GLYCEROL, ... | 著者 | Allison, T, Munshi, S, Soisson, S.M. | 登録日 | 2011-11-01 | 公開日 | 2012-01-18 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of pyrrolidine-based beta-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency. Bioorg.Med.Chem.Lett., 22, 2012
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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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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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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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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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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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3FKT
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3LP2
| HIV-1 reverse transcriptase with inhibitor | 分子名称: | 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | 著者 | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | 登録日 | 2010-02-04 | 公開日 | 2010-06-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors. J.Virol., 84, 2010
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3LP1
| HIV-1 reverse transcriptase with inhibitor | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one, MANGANESE (II) ION, ... | 著者 | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | 登録日 | 2010-02-04 | 公開日 | 2010-06-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors. J.Virol., 84, 2010
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3LP0
| HIV-1 reverse transcriptase with inhibitor | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | 著者 | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | 登録日 | 2010-02-04 | 公開日 | 2010-06-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | 主引用文献 | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors. J.Virol., 84, 2010
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5KZ8
| Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | 分子名称: | 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one, Serine/threonine-protein kinase MARK2 | 著者 | Su, H.P, Munshi, S.K. | 登録日 | 2016-07-23 | 公開日 | 2017-05-31 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (3.21 Å) | 主引用文献 | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5KZ7
| Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | 分子名称: | 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one, Serine/threonine-protein kinase MARK2 | 著者 | Su, H.P, Munshi, S.K. | 登録日 | 2016-07-23 | 公開日 | 2017-05-31 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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1NPV
| Crystal structure of HIV-1 protease complexed with LDC271 | 分子名称: | POL polyprotein, {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | 著者 | Smith, A.B. | 登録日 | 2003-01-20 | 公開日 | 2003-02-04 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors. J.Med.Chem., 46, 2003
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3LP3
| p15 HIV RNaseH domain with inhibitor MK3 | 分子名称: | 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, MANGANESE (II) ION, p15 | 著者 | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | 登録日 | 2010-02-04 | 公開日 | 2010-06-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors. J.Virol., 84, 2010
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4YHJ
| Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4 (GRK4) | 分子名称: | AMP PHOSPHORAMIDATE, G protein-coupled receptor kinase 4 | 著者 | Allen, S.J, Parthasarathy, G, Soisson, S, Munshi, S. | 登録日 | 2015-02-27 | 公開日 | 2015-07-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4. J.Biol.Chem., 290, 2015
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3F9N
| Crystal structure of chk1 kinase in complex with inhibitor 38 | 分子名称: | 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one, SULFATE ION, Serine/threonine-protein kinase Chk1 | 著者 | Yan, Y, Munshi, S, Ikuta, M. | 登録日 | 2008-11-14 | 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 | Development of thioquinazolinones, allosteric Chk1 kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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5EAK
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1NOV
| NODAMURA VIRUS | 分子名称: | NODAMURA VIRUS COAT PROTEINS | 著者 | Natarajan, P, Johnson, J.E. | 登録日 | 1997-09-16 | 公開日 | 1998-01-14 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Resolution of space-group ambiguity and structure determination of nodamura virus to 3.3 A resolution from pseudo-R32 (monoclinic) crystals. Acta Crystallogr.,Sect.D, 53, 1997
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4ZPE
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4ZPG
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4ZPF
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2QHM
| crystal structure of Chek1 in complex with inhibitor 2a | 分子名称: | (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE, Serine/threonine-protein kinase Chk1 | 著者 | Yan, Y, Munshi, S. | 登録日 | 2007-07-02 | 公開日 | 2008-03-18 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2QHN
| Crystal Structure of Chek1 in Complex with Inhibitor 1a | 分子名称: | 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE, Serine/threonine-protein kinase Chk1 | 著者 | Yan, Y, Munshi, S. | 登録日 | 2007-07-02 | 公開日 | 2008-03-18 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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