1LE3
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3QKL
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![BU of 3qkl by Molmil](/molmil-images/mine/3qkl) | Spirochromane Akt Inhibitors | Descriptor: | GSK-3 beta peptide, N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | Authors: | Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | Deposit date: | 2011-02-01 | Release date: | 2011-03-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and SAR of spirochromane Akt inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3QKK
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![BU of 3qkk by Molmil](/molmil-images/mine/3qkk) | Spirochromane Akt Inhibitors | Descriptor: | GSK-3 beta peptide, N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | Authors: | Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | Deposit date: | 2011-02-01 | Release date: | 2011-03-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and SAR of spirochromane Akt inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3QKM
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![BU of 3qkm by Molmil](/molmil-images/mine/3qkm) | Spirocyclic sulfonamides as AKT inhibitors | Descriptor: | N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | Authors: | Xu, R, Banka, A, Blake, J.F, Mitchell, I.S, Wallace, E.M, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | Deposit date: | 2011-02-01 | Release date: | 2011-04-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA. Bioorg.Med.Chem.Lett., 21, 2011
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2BCA
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2BCB
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2FSP
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![BU of 2fsp by Molmil](/molmil-images/mine/2fsp) | NMR SOLUTION STRUCTURE OF BACILLUS SUBTILIS SPO0F PROTEIN, MINIMIZED AVERAGE STRUCTURE | Descriptor: | STAGE 0 SPORULATION PROTEIN F | Authors: | Feher, V.A, Skelton, N.J, Dahlquist, F.W, Cavanagh, J. | Deposit date: | 1997-06-06 | Release date: | 1997-12-10 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | High-resolution NMR structure and backbone dynamics of the Bacillus subtilis response regulator, Spo0F: implications for phosphorylation and molecular recognition. Biochemistry, 36, 1997
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2H3L
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![BU of 2h3l by Molmil](/molmil-images/mine/2h3l) | Crystal Structure of ERBIN PDZ | Descriptor: | LAP2 protein | Authors: | Appleton, B.A, Zhang, Y, Wu, P, Yin, J.P, Hunziker, W, Skelton, N.J, Sidhu, S.S, Wiesmann, C. | Deposit date: | 2006-05-22 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Comparative structural analysis of the Erbin PDZ domain and the first PDZ domain of ZO-1. Insights into determinants of PDZ domain specificity. J.Biol.Chem., 281, 2006
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2H2C
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![BU of 2h2c by Molmil](/molmil-images/mine/2h2c) | Crystal Structure of ZO-1 PDZ1 Bound to a Phage-Derived Ligand (WRRTTWV) | Descriptor: | Tight junction protein ZO-1 | Authors: | Appleton, B.A, Zhang, Y, Wu, P, Yin, J.P, Hunziker, W, Skelton, N.J, Sidhu, S.S, Wiesmann, C. | Deposit date: | 2006-05-18 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Comparative structural analysis of the Erbin PDZ domain and the first PDZ domain of ZO-1. Insights into determinants of PDZ domain specificity. J.Biol.Chem., 281, 2006
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2H2B
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![BU of 2h2b by Molmil](/molmil-images/mine/2h2b) | Crystal Structure of ZO-1 PDZ1 Bound to a Phage-Derived Ligand (WRRTTYL) | Descriptor: | ACETIC ACID, Tight junction protein ZO-1 | Authors: | Appleton, B.A, Zhang, Y, Wu, P, Yin, J.P, Hunziker, W, Skelton, N.J, Sidhu, S.S, Wiesmann, C. | Deposit date: | 2006-05-18 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Comparative structural analysis of the Erbin PDZ domain and the first PDZ domain of ZO-1. Insights into determinants of PDZ domain specificity. J.Biol.Chem., 281, 2006
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2H3M
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![BU of 2h3m by Molmil](/molmil-images/mine/2h3m) | Crystal Structure of ZO-1 PDZ1 | Descriptor: | SULFATE ION, Tight junction protein ZO-1 | Authors: | Appleton, B.A, Zhang, Y, Wu, P, Yin, J.P, Hunziker, W, Skelton, N.J, Sidhu, S.S, Wiesmann, C. | Deposit date: | 2006-05-22 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Comparative structural analysis of the Erbin PDZ domain and the first PDZ domain of ZO-1. Insights into determinants of PDZ domain specificity. J.Biol.Chem., 281, 2006
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4DST
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![BU of 4dst by Molmil](/molmil-images/mine/4dst) | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | Descriptor: | 1,2-ETHANEDIOL, 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine, ACETATE ION, ... | Authors: | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | Deposit date: | 2012-02-19 | Release date: | 2012-04-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. Proc.Natl.Acad.Sci.USA, 109, 2012
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4DSO
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![BU of 4dso by Molmil](/molmil-images/mine/4dso) | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, BENZAMIDINE, GLYCEROL, ... | Authors: | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | Deposit date: | 2012-02-19 | Release date: | 2012-04-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. Proc.Natl.Acad.Sci.USA, 109, 2012
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4DSU
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![BU of 4dsu by Molmil](/molmil-images/mine/4dsu) | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | Descriptor: | BENZIMIDAZOLE, GTPase KRas, isoform 2B, ... | Authors: | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | Deposit date: | 2012-02-19 | Release date: | 2012-04-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. Proc.Natl.Acad.Sci.USA, 109, 2012
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4DSN
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![BU of 4dsn by Molmil](/molmil-images/mine/4dsn) | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | Descriptor: | 1,2-ETHANEDIOL, GTPase KRas, isoform 2B, ... | Authors: | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | Deposit date: | 2012-02-19 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. Proc.Natl.Acad.Sci.USA, 109, 2012
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1N0D
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![BU of 1n0d by Molmil](/molmil-images/mine/1n0d) | Stability of cyclic beta-hairpins: Asymmetric contibutions from side chains of hydrogen bonded cross-strand residue pair | Descriptor: | bhp_VWLH, disulfide cyclized beta-hairpin peptide | Authors: | Russell, S.J, Blandl, T, Skelton, N.J, Cochran, A.G. | Deposit date: | 2002-10-11 | Release date: | 2003-02-04 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Stability of Cyclic Beta-Hairpins: Asymmetric Contributions From Side Chains of Hydrogen Bonded Cross-Strand Residue Pair J.Am.Chem.Soc., 125, 2003
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1N0A
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1N0C
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![BU of 1n0c by Molmil](/molmil-images/mine/1n0c) | Stability of cyclic beta-hairpins: Asymmetric contibutions from side chains of hydrogen bonded cross-strand residue pair | Descriptor: | bhp_HWLV, disulfide cyclized beta-hairpin peptide | Authors: | Russel, S.J, Blandl, T, Skelton, N.J, Cochran, A.G. | Deposit date: | 2002-10-11 | Release date: | 2003-10-21 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Stability of cyclic beta-hairpins: asymmetric contributions from side chains of
a hydrogen-bonded cross-strand residue pair J.AM.CHEM.SOC., 125, 2003
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1QSV
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![BU of 1qsv by Molmil](/molmil-images/mine/1qsv) | THE VEGF-BINDING DOMAIN OF FLT-1, 20 NMR STRUCTURES | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 1 | Authors: | Starovasnik, M.A, Christinger, H.W, Wiesmann, C, Champe, M.A, de Vos, A.M, Skelton, N.J. | Deposit date: | 1999-06-23 | Release date: | 1999-11-10 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Solution structure of the VEGF-binding domain of Flt-1: comparison of its free and bound states. J.Mol.Biol., 293, 1999
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1QSZ
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![BU of 1qsz by Molmil](/molmil-images/mine/1qsz) | THE VEGF-BINDING DOMAIN OF FLT-1 (MINIMIZED MEAN) | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 1 | Authors: | Starovasnik, M.A, Christinger, H.W, Wiesmann, C, Champe, M.A, de Vos, A.M, Skelton, N.J. | Deposit date: | 1999-06-24 | Release date: | 1999-11-10 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Solution structure of the VEGF-binding domain of Flt-1: comparison of its free and bound states. J.Mol.Biol., 293, 1999
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4N9D
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![BU of 4n9d by Molmil](/molmil-images/mine/4n9d) | Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1,2-ETHANEDIOL, 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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4N9C
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![BU of 4n9c by Molmil](/molmil-images/mine/4n9c) | Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 5-nitro-1H-benzimidazole, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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4N9B
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![BU of 4n9b by Molmil](/molmil-images/mine/4n9b) | Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhai, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.859 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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5HID
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![BU of 5hid by Molmil](/molmil-images/mine/5hid) | BRAF Kinase domain b3aC loop deletion mutant in complex with AZ628 | Descriptor: | 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase B-raf | Authors: | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell, 29, 2016
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4N9E
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![BU of 4n9e by Molmil](/molmil-images/mine/4n9e) | Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1,2-ETHANEDIOL, 1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | Deposit date: | 2013-10-20 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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