2B8L
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![BU of 2b8l by Molmil](/molmil-images/mine/2b8l) | Crystal structure of human beta secretase complexed with inhibitor | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | Authors: | Munshi, S.K, Kuo, L. | Deposit date: | 2005-10-07 | Release date: | 2005-10-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Conformationally biased P3 amide replacements of beta-secretase inhibitors Bioorg.Med.Chem.Lett., 16, 2006
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1QJZ
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![BU of 1qjz by Molmil](/molmil-images/mine/1qjz) | Three Dimensional Structure of Physalis Mottle Virus : Implications for the Viral Assembly | Descriptor: | COAT PROTEIN | Authors: | Krishna, S.S, Hiremath, C.N, Munshi, S.K, Prahadeeswaran, D, Sastri, M, Savithri, H.S, Murthy, M.R.N. | Deposit date: | 1999-07-07 | Release date: | 1999-07-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Three Dimensional Structure of Physalis Movirus: Implications for the Viral Assembly J.Mol.Biol., 289, 1999
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2B8V
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![BU of 2b8v by Molmil](/molmil-images/mine/2b8v) | Crystal structure of human Beta-secretase complexed with L-L000430,469 | Descriptor: | 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1 | Authors: | 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. | Deposit date: | 2005-10-10 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Conformationally biased P3 amide replacements of beta-secretase inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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2Z7R
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![BU of 2z7r by Molmil](/molmil-images/mine/2z7r) | |
2Z7Q
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![BU of 2z7q by Molmil](/molmil-images/mine/2z7q) | |
2Z7S
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![BU of 2z7s by Molmil](/molmil-images/mine/2z7s) | Crystal Structure of the N-terminal Kinase Domain of Human RSK1 bound to Purvalnol A | Descriptor: | 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL, Ribosomal protein S6 kinase alpha-1 | Authors: | Ikuta, M, Munshi, S.K. | Deposit date: | 2007-08-28 | Release date: | 2008-05-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of the N-terminal kinase domain of human RSK1 bound to three different ligands: Implications for the design of RSK1 specific inhibitors. Protein Sci., 16, 2007
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3A60
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![BU of 3a60 by Molmil](/molmil-images/mine/3a60) | Crystal structure of unphosphorylated p70S6K1 (Form I) | Descriptor: | Ribosomal protein S6 kinase beta-1, STAUROSPORINE | Authors: | Sunami, T, Byrne, N, Diehl, R.E, Funabashi, K, Hall, D.L, Ikuta, M, Patel, S.B, Shipman, J.M, Smith, R.F, Takahashi, I, Zugay-Murphy, J, Iwasawa, Y, Lumb, K.J, Munshi, S.K, Sharma, S. | Deposit date: | 2009-08-17 | Release date: | 2009-10-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of human p70 ribosomal S6 kinase-1 regulation by activation loop phosphorylation. J.Biol.Chem., 285, 2010
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3A62
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![BU of 3a62 by Molmil](/molmil-images/mine/3a62) | Crystal structure of phosphorylated p70S6K1 | Descriptor: | MANGANESE (II) ION, Ribosomal protein S6 kinase beta-1, STAUROSPORINE | Authors: | Sunami, T, Byrne, N, Diehl, R.E, Funabashi, K, Hall, D.L, Ikuta, M, Patel, S.B, Shipman, J.M, Smith, R.F, Takahashi, I, Zugay-Murphy, J, Iwasawa, Y, Lumb, K.J, Munshi, S.K, Sharma, S. | Deposit date: | 2009-08-18 | Release date: | 2009-10-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural basis of human p70 ribosomal S6 kinase-1 regulation by activation loop phosphorylation. J.Biol.Chem., 285, 2010
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3A61
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![BU of 3a61 by Molmil](/molmil-images/mine/3a61) | Crystal structure of unphosphorylated p70S6K1 (Form II) | Descriptor: | Ribosomal protein S6 kinase beta-1, STAUROSPORINE | Authors: | Sunami, T, Byrne, N, Diehl, R.E, Funabashi, K, Hall, D.L, Ikuta, M, Patel, S.B, Shipman, J.M, Smith, R.F, Takahashi, I, Zugay-Murphy, J, Iwasawa, Y, Lumb, K.J, Munshi, S.K, Sharma, S. | Deposit date: | 2009-08-18 | Release date: | 2009-10-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.43 Å) | Cite: | Structural basis of human p70 ribosomal S6 kinase-1 regulation by activation loop phosphorylation. J.Biol.Chem., 285, 2010
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3NAY
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![BU of 3nay by Molmil](/molmil-images/mine/3nay) | PDK1 in complex with inhibitor MP6 | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one | Authors: | Yan, Y, Munshi, S.K, Allison, T. | Deposit date: | 2010-06-02 | Release date: | 2010-11-24 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Selective inhibition of PDK1 using an allosteric kinase inhibitor and RNAi impairs cancer cell migration and anchorage-independent growth of primary tumor lines J.Biol.Chem., 2010
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3NAX
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![BU of 3nax by Molmil](/molmil-images/mine/3nax) | PDK1 in complex with inhibitor MP7 | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | Authors: | Yan, Y, Munshi, S.K, Allison, T. | Deposit date: | 2010-06-02 | Release date: | 2010-11-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor. J.Biol.Chem., 286, 2011
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3DFJ
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![BU of 3dfj by Molmil](/molmil-images/mine/3dfj) | Crystal structure of human Prostasin | Descriptor: | CHLORIDE ION, Prostasin | Authors: | Su, H.P, Rickert, K.W, Darke, P.L, Munshi, S.K. | Deposit date: | 2008-06-12 | Release date: | 2008-10-14 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure of human prostasin, a target for the regulation of hypertension. J.Biol.Chem., 283, 2008
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3DFL
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![BU of 3dfl by Molmil](/molmil-images/mine/3dfl) | Crystal structure of human Prostasin complexed to 4-guanidinobenzoic acid | Descriptor: | 4-carbamimidamidobenzoic acid, Prostasin | Authors: | Su, H.P, Rickert, K.W, Darke, P.L, Munshi, S.K. | Deposit date: | 2008-06-12 | Release date: | 2008-10-14 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of human prostasin, a target for the regulation of hypertension. J.Biol.Chem., 283, 2008
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1E57
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![BU of 1e57 by Molmil](/molmil-images/mine/1e57) | |
5KZ7
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![BU of 5kz7 by Molmil](/molmil-images/mine/5kz7) | Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | Descriptor: | 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 | Authors: | Su, H.P, Munshi, S.K. | Deposit date: | 2016-07-23 | Release date: | 2017-05-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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4YHJ
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![BU of 4yhj by Molmil](/molmil-images/mine/4yhj) | Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4 (GRK4) | Descriptor: | AMP PHOSPHORAMIDATE, G protein-coupled receptor kinase 4 | Authors: | Allen, S.J, Parthasarathy, G, Soisson, S, Munshi, S. | Deposit date: | 2015-02-27 | Release date: | 2015-07-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4. J.Biol.Chem., 290, 2015
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5KZ8
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![BU of 5kz8 by Molmil](/molmil-images/mine/5kz8) | Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | Descriptor: | 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 | Authors: | Su, H.P, Munshi, S.K. | Deposit date: | 2016-07-23 | Release date: | 2017-05-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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2QZK
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![BU of 2qzk by Molmil](/molmil-images/mine/2qzk) | Crystal structure of human Beta Secretase complexed with I21 | Descriptor: | 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 | Authors: | Munshi, S. | Deposit date: | 2007-08-16 | Release date: | 2008-04-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2QHN
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![BU of 2qhn by Molmil](/molmil-images/mine/2qhn) | Crystal Structure of Chek1 in Complex with Inhibitor 1a | Descriptor: | 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE, Serine/threonine-protein kinase Chk1 | Authors: | Yan, Y, Munshi, S. | Deposit date: | 2007-07-02 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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3R7O
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![BU of 3r7o by Molmil](/molmil-images/mine/3r7o) | Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-2461 analog | Descriptor: | 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 | Authors: | Soisson, S.M, Rickert, K, Patel, S.B, Munshi, S, Lumb, K.J. | Deposit date: | 2011-03-22 | Release date: | 2012-02-01 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for selective small molecule kinase inhibition of activated c-Met. J.Biol.Chem., 286, 2011
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3H0B
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![BU of 3h0b by Molmil](/molmil-images/mine/3h0b) | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class | Descriptor: | 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine, Beta-secretase 1 | Authors: | Allison, T.J. | Deposit date: | 2009-04-08 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1. Bioorg.Med.Chem.Lett., 19, 2009
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3Q6W
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![BU of 3q6w by Molmil](/molmil-images/mine/3q6w) | Structure of dually-phosphorylated MET receptor kinase in complex with an MK-2461 analog with specificity for the activated receptor | Descriptor: | 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide, Hepatocyte growth factor receptor | Authors: | Soisson, S.M, Rickert, K.W, Patel, S.B, Lumb, K.J. | Deposit date: | 2011-01-03 | Release date: | 2011-01-19 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for selective small molecule kinase inhibition of activated c-Met. J.Biol.Chem., 286, 2011
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3Q6U
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![BU of 3q6u by Molmil](/molmil-images/mine/3q6u) | Structure of the apo MET receptor kinase in the dually-phosphorylated, activated state | Descriptor: | Hepatocyte growth factor receptor | Authors: | Soisson, S.M, Rickert, K.W, Patel, S.B, Allison, T, Lumb, K.J. | Deposit date: | 2011-01-03 | Release date: | 2011-01-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis for selective small molecule kinase inhibition of activated c-Met. J.Biol.Chem., 286, 2011
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2NTR
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![BU of 2ntr by Molmil](/molmil-images/mine/2ntr) | Crystal structure of Human Bace-1 bound to inhibitor | Descriptor: | (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 | Authors: | Munshi, S. | Deposit date: | 2006-11-08 | Release date: | 2007-11-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites. Bioorg.Med.Chem.Lett., 17, 2007
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2OAH
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![BU of 2oah by Molmil](/molmil-images/mine/2oah) | Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE | Authors: | Munshi, S. | Deposit date: | 2006-12-15 | Release date: | 2007-08-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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