2BTS
 
 | | STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032 | | Descriptor: | 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Vulpetti, A, Casale, E, Roletto, F, Amici, R, Villa, M, Pevarello, P. | | Deposit date: | 2005-06-06 | | Release date: | 2005-11-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure-Based Drug Design to the Discovery of New 2-Aminothiazole Cdk2 Inhibitors.
J.Mol.Graph.Model., 24, 2006
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2C5Y
 | | DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM | | Authors: | Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2005-11-03 | | Release date: | 2006-03-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
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2BHE
 | | HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 5-BROMO-INDIRUBINE | | Descriptor: | (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Schaefer, M, Jautelat, R, Brumby, T, Briem, H, Eisenbrand, G, Schwahn, S, Krueger, M, Luecking, U, Prien, O, Siemeister, G. | | Deposit date: | 2005-01-10 | | Release date: | 2005-03-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | From the Insoluble Dye Indirubin Towards Highly Active, Soluble Cdk2-Inhibitors
Chembiochem, 6, 2005
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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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3DU8
 | | Crystal structure of GSK-3 beta in complex with NMS-869553A | | Descriptor: | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Glycogen synthase kinase-3 beta | | Authors: | Bossi, R.T. | | Deposit date: | 2008-07-17 | | Release date: | 2009-03-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
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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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4OMT
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1Z2V
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4PTE
 | | Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b | | Descriptor: | Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide | | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | | Deposit date: | 2014-03-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.033 Å) | | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
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4PSF
 | | PIH1D1 N-terminal domain | | Descriptor: | PIH1 domain-containing protein 1 | | Authors: | Smerdon, S.J, Boulton, S.J, Stach, L, Flower, T.G, Horejsi, Z. | | Deposit date: | 2014-03-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.578 Å) | | Cite: | Phosphorylation-Dependent PIH1D1 Interactions Define Substrate Specificity of the R2TP Cochaperone Complex.
Cell Rep, 7, 2014
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4PTG
 | | Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b | | Descriptor: | 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | | Deposit date: | 2014-03-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.361 Å) | | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
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7C9I
 | | Human gamma-secretase in complex with small molecule L-685,458 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yang, G, Zhou, R, Guo, X, Lei, J, Yan, C, Shi, Y. | | Deposit date: | 2020-06-05 | | Release date: | 2021-01-27 | | Last modified: | 2021-02-03 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis of gamma-secretase inhibition and modulation by small molecule drugs.
Cell, 184, 2021
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4IHL
 | | Human 14-3-3 isoform zeta in complex with a diphoyphorylated C-RAF peptide and Cotylenin A | | Descriptor: | (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol, 14-3-3 protein zeta/delta, POTASSIUM ION, ... | | Authors: | Molzan, M, Ottmann, C. | | Deposit date: | 2012-12-19 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Stabilization of Physical RAF/14-3-3 Interaction by Cotylenin A as Treatment Strategy for RAS Mutant Cancers.
Acs Chem.Biol., 8, 2013
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3F0R
 | | Crystal Structure Analysis of Human HDAC8 complexed with trichostatin A in a new monoclinic crystal form | | Descriptor: | Histone deacetylase 8, POTASSIUM ION, TRICHOSTATIN A, ... | | Authors: | Dowling, D.P, Gantt, S.L, Gattis, S.G, Fierke, C.A, Christianson, D.W. | | Deposit date: | 2008-10-25 | | Release date: | 2008-12-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Structural studies of human histone deacetylase 8 and its site-specific variants complexed with substrate and inhibitors.
Biochemistry, 47, 2008
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4KYH
 | | Crystal structure of mouse glyoxalase I complexed with zopolrestat | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Lactoylglutathione lyase, ZINC ION | | Authors: | Zhai, J, Yuan, M, Zhang, L, Chen, Y, Zhang, H, Chen, S, Zhao, Y. | | Deposit date: | 2013-05-29 | | Release date: | 2013-08-07 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Zopolrestat as a human glyoxalase I inhibitor and its structural basis.
Chemmedchem, 8, 2013
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3HSW
 | | Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with 2-methoxycyclohexa-2-5-diene-1,4-dione | | Descriptor: | 2-methoxycyclohexa-2,5-diene-1,4-dione, CALCIUM ION, Phospholipase A2, ... | | Authors: | Dileep, K.V, Tintu, I, Karthe, P, Mandal, P.K, Haridas, M, Sadasivan, C. | | Deposit date: | 2009-06-11 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of porcine pancreatic phospholipase A2 in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione
Frontiers in life sci., 2012
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2CRA
 | | Solution structure of the homeobox domain of human homeo box B13 | | Descriptor: | Homeobox protein Hox-B13 | | Authors: | Seimiya, K, Hayashi, F, Nagashima, T, Yoshida, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-05-20 | | Release date: | 2005-11-20 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the homeobox domain of human homeo box B13
To be published
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4QA5
 | | Crystal structure of A188T/Y306F HDAC8 in complex with a tetrapeptide substrate | | Descriptor: | 7-AMINO-4-METHYL-CHROMEN-2-ONE, GLYCEROL, Histone deacetylase 8, ... | | Authors: | Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W. | | Deposit date: | 2014-05-02 | | Release date: | 2014-08-06 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
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4QAL
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1Z6X
 | | Structure Of Human ADP-Ribosylation Factor 4 | | Descriptor: | ADP-ribosylation factor 4, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Choe, J, Atanassova, A, Arrowsmith, C, Edwards, A, Sundstrom, M, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-03-23 | | Release date: | 2005-04-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure Of Human ADP-Ribosylation Factor 4
To be Published
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3DHD
 | | Crystal structure of human NAMPT complexed with nicotinamide mononucleotide and pyrophosphate | | Descriptor: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, MAGNESIUM ION, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Ho, M, Burgos, E.S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2008-06-17 | | Release date: | 2009-08-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A phosphoenzyme mimic, overlapping catalytic sites and reaction coordinate motion for human NAMPT.
Proc.Natl.Acad.Sci.USA, 106, 2009
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4QIB
 | | Oxidation-Mediated Inhibition of the Peptidyl-Prolyl Isomerase Pin1 | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION | | Authors: | Innes, B.T, Sowole, M.A, Konermann, L, Litchfield, D.W, Brandl, C.J, Shilton, B.H. | | Deposit date: | 2014-05-30 | | Release date: | 2015-02-04 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (1.865 Å) | | Cite: | Peroxide-mediated oxidation and inhibition of the peptidyl-prolyl isomerase Pin1.
Biochim.Biophys.Acta, 1852, 2015
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3DKL
 | | Crystal structure of phosphorylated mimic form of human NAMPT complexed with benzamide and phosphoribosyl pyrophosphate | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, BENZAMIDE, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Ho, M, Burgos, E.S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2008-06-25 | | Release date: | 2009-08-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A phosphoenzyme mimic, overlapping catalytic sites and reaction coordinate motion for human NAMPT.
Proc.Natl.Acad.Sci.USA, 106, 2009
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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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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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