8V5U
 
 | | Human SIRT3 bound to p53-AMC peptide and Honokiol | | 分子名称: | (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | | 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 | 2023-12-01 | | 公開日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Computationally Driven Discovery and Characterization of SIRT3-Activating Compounds that Fully Recover Catalytic Activity under ${mathrm{NAD}}^{+}$ Depletion
Phys. Rev. X, 14, 2024
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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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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 | | 最終更新日 | 2024-10-30 | | 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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1GG4
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8V15
 | | 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
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8V2N
 | | 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
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1OHF
 | | The refined structure of Nudaurelia capensis omega virus | | 分子名称: | MAGNESIUM ION, p70 | | 著者 | Helgstrand, C, Munshi, S, Johnson, J.E, Liljas, L. | | 登録日 | 2003-05-26 | | 公開日 | 2004-02-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | The Refined Structure of Nudaurelia Capensis Omega Virus Reveals Control Elements for a T = 4 Capsid Maturation
Virology, 318, 2004
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1QJZ
 | | Three Dimensional Structure of Physalis Mottle Virus : Implications for the Viral Assembly | | 分子名称: | COAT PROTEIN | | 著者 | Krishna, S.S, Hiremath, C.N, Munshi, S.K, Prahadeeswaran, D, Sastri, M, Savithri, H.S, Murthy, M.R.N. | | 登録日 | 1999-07-07 | | 公開日 | 1999-07-08 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (3.8 Å) | | 主引用文献 | Three Dimensional Structure of Physalis Movirus: Implications for the Viral Assembly
J.Mol.Biol., 289, 1999
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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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1NS3
 | | STRUCTURE OF HCV PROTEASE (BK STRAIN) | | 分子名称: | NS3 PROTEASE, NS4A PEPTIDE, ZINC ION | | 著者 | Yan, Y, Munshi, S, Chen, Z. | | 登録日 | 1997-04-05 | | 公開日 | 1998-04-08 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Complex of NS3 protease and NS4A peptide of BK strain hepatitis C virus: a 2.2 A resolution structure in a hexagonal crystal form.
Protein Sci., 7, 1998
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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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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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3R7O
 | | Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-2461 analog | | 分子名称: | Hepatocyte growth factor receptor, N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide | | 著者 | Soisson, S.M, Rickert, K, Patel, S.B, Munshi, S, Lumb, K.J. | | 登録日 | 2011-03-22 | | 公開日 | 2012-02-01 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural basis for selective small molecule kinase inhibition of activated c-Met.
J.Biol.Chem., 286, 2011
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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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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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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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1CWP
 | | STRUCTURES OF THE NATIVE AND SWOLLEN FORMS OF COWPEA CHLOROTIC MOTTLE VIRUS DETERMINED BY X-RAY CRYSTALLOGRAPHY AND CRYO-ELECTRON MICROSCOPY | | 分子名称: | Coat protein, RNA (5'-R(*AP*U)-3'), RNA (5'-R(*AP*UP*AP*U)-3') | | 著者 | Speir, J.A, Johnson, J.E, Munshi, S, Wang, G, Timothy, S, Baker, T.S. | | 登録日 | 1995-05-22 | | 公開日 | 1995-05-22 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structures of the native and swollen forms of cowpea chlorotic mottle virus determined by X-ray crystallography and cryo-electron microscopy.
Structure, 3, 1995
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3DFL
 | | Crystal structure of human Prostasin complexed to 4-guanidinobenzoic acid | | 分子名称: | 4-carbamimidamidobenzoic acid, 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 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2 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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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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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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2Z7Q
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2Z7R
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2Z7S
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