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1D7O
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CRYSTAL STRUCTURE OF BRASSICA NAPUS ENOYL ACYL CARRIER PROTEIN REDUCTASE COMPLEXED WITH NAD AND TRICLOSAN
Descriptor:ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE (NADH) PRECURSOR, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:Roujeinikova, A., Levy, C., Rowsell, S., Sedelnikova, S., Baker, P.J., Minshull, C.A., Mistry, A., Colls, J.G., Camble, R., Stuitje, A.R., Slabas, A.R., Rafferty, J.B., Pauptit, R.A., Viner, R., Rice, D.W.
Deposit date:1999-10-19
Release date:1999-11-08
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystallographic analysis of triclosan bound to enoyl reductase.
J.Mol.Biol., 294, 1999
3H3C
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CRYSTAL STRUCTURE OF PYK2 IN COMPLEX WITH SULFOXIMINE-SUBSTITUTED TRIFLUOROMETHYLPYRIMIDINE ANALOG
Descriptor:Protein tyrosine kinase 2 beta, SULFATE ION, 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
Authors:Han, S., Mistry, A.
Deposit date:2009-04-16
Release date:2009-05-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity.
Bioorg.Med.Chem.Lett., 19, 2009
4E3Q
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PMP-BOUND FORM OF AMINOTRANSFERASE CRYSTAL STRUCTURE FROM VIBRIO FLUVIALIS
Descriptor:Pyruvate transaminase, SODIUM ION, SULFATE ION, ...
Authors:Midelfort, K.S., Kumar, R., Han, S., Karmilowicz, M.J., McConnell, K., Gehlhaar, D.K., Mistry, A., Chang, J.S., Anderson, M., Vilalobos, A., Minshull, J., Govindarajan, S., Wong, J.W.
Deposit date:2012-03-10
Release date:2012-10-10
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin.
Protein Eng.Des.Sel., 26, 2013
4E3R
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PLP-BOUND AMINOTRANSFERASE MUTANT CRYSTAL STRUCTURE FROM VIBRIO FLUVIALIS
Descriptor:Pyruvate transaminase, SULFATE ION, SODIUM ION
Authors:Midelfort, K.S., Kumar, R., Han, S., Karmilowicz, M.J., McConnell, K., Gehlhaar, D.K., Mistry, A., Chang, J.S., Anderson, M., Vilalobos, A., Minshull, J., Govindarajan, S., Wong, J.W.
Deposit date:2012-03-10
Release date:2012-10-10
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin.
Protein Eng.Des.Sel., 26, 2013
2ABJ
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CRYSTAL STRUCTURE OF HUMAN BRANCHED CHAIN AMINO ACID TRANSAMINASE IN A COMPLEX WITH AN INHIBITOR, C16H10N2O4F3SCL, AND PYRIDOXAL 5' PHOSPHATE.
Descriptor:Branched-chain-amino-acid aminotransferase, cytosolic, N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE, ...
Authors:Ohren, J.F., Moreland, D.W., Rubin, J.R., Hu, H.L., McConnell, P.C., Mistry, A., Mueller, W.T., Scholten, J.D., Hasemann, C.H.
Deposit date:2005-07-15
Release date:2006-06-27
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases.
Bioorg.Med.Chem.Lett., 16, 2006
3HZS
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S. AUREUS MONOFUNCTIONAL GLYCOSYLTRANSFERASE (MTGA)IN COMPLEX WITH MOENOMYCIN
Descriptor:Monofunctional glycosyltransferase, MOENOMYCIN, PHOSPHATE ION
Authors:Heaslet, H., Miller, A.A., Shaw, B., Mistry, A.
Deposit date:2009-06-24
Release date:2009-07-07
Last modified:2012-07-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Characterization of the active site of S. aureus monofunctional glycosyltransferase (Mtg) by site-directed mutation and structural analysis of the protein complexed with moenomycin
J.Struct.Biol., 167, 2009
4EWS
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CRYSTAL STRUCTURE OF CHOLESTERYL ESTER TRANSFER PROTEIN IN COMPLEX WITH INHIBITORS
Descriptor:CETP, CHOLESTERYL OLEATE, 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Liu, S., Qiu, X.
Deposit date:2012-04-27
Release date:2012-09-05
Last modified:2012-11-14
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Crystal structures of cholesteryl ester transfer protein in complex with inhibitors.
J.Biol.Chem., 287, 2012
3KW9
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X-RAY STRUCTURE OF CATHEPSIN K COVALENTLY BOUND TO A TRIAZINE LIGAND
Descriptor:Cathepsin K, 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile, trifluoroacetic acid
Authors:Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-01
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3KWB
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STRUCTURE OF CATK COVALENTLY BOUND TO A DIOXO-TRIAZINE INHIBITOR
Descriptor:Cathepsin K, 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
Authors:Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-01
Release date:2010-04-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Dioxo-triazines as a novel series of cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KWZ
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CATHEPSIN K IN COMPLEX WITH A NON-SELECTIVE 2-CYANO-PYRIMIDINE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-02
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KX1
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CATHEPSIN K IN COMPLEX WITH A SELECTIVE 2-CYANO-PYRIMIDINE INHIBITOR
Descriptor:Cathepsin K, 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile, SULFATE ION
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-02
Release date:2010-03-02
Last modified:2014-02-12
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3O0U
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CATHEPSIN K COVALENTLY BOUND TO A CYANO-PYRIMIDINE INHIBITOR WITH IMPROVED SELECTIVITY OVER HERG
Descriptor:Cathepsin K, 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-07-20
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
3O1G
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CATHEPSIN K COVALENTLY BOUND TO A 2-CYANO PYRIMIDINE INHIBITOR WITH A BENZYL P3 GROUP.
Descriptor:Cathepsin K, SULFATE ION, N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-07-21
Release date:2010-10-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
1NMT
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N-MYRISTOYL TRANSFERASE FROM CANDIDA ALBICANS AT 2.45 A
Descriptor:N-MYRISTOYL TRANSFERASE, GLYCEROL
Authors:Weston, S.A., Pauptit, R.A.
Deposit date:1997-12-11
Release date:1999-01-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Crystal structure of the anti-fungal target N-myristoyl transferase.
Nat.Struct.Biol., 5, 1998
1UAE
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STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE
Descriptor:UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid
Authors:Skarzynski, T.
Deposit date:1996-09-30
Release date:1997-09-04
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of UDP-N-acetylglucosamine enolpyruvyl transferase, an enzyme essential for the synthesis of bacterial peptidoglycan, complexed with substrate UDP-N-acetylglucosamine and the drug fosfomycin.
Structure, 4, 1996
3ET7
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CRYSTAL STRUCTURE OF PYK2 COMPLEXED WITH PF-2318841
Descriptor:Protein tyrosine kinase 2 beta, 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one, PHOSPHATE ION
Authors:Han, S.
Deposit date:2008-10-07
Release date:2009-06-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Trifluoromethylpyrimidine-based inhibitors of proline-rich tyrosine kinase 2 (PYK2): structure-activity relationships and strategies for the elimination of reactive metabolite formation.
Bioorg.Med.Chem.Lett., 18, 2008
1QG6
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CRYSTAL STRUCTURE OF E. COLI ENOYL ACYL CARRIER PROTEIN REDUCTASE IN COMPLEX WITH NAD AND TRICLOSAN
Descriptor:PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE), NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:Rowsell, S., Pauptit, R.A.
Deposit date:1999-04-20
Release date:1999-09-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Kinetic and structural characteristics of the inhibition of enoyl (acyl carrier protein) reductase by triclosan.
Biochemistry, 38, 1999
2OBD
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CRYSTAL STRUCTURE OF CHOLESTERYL ESTER TRANSFER PROTEIN
Descriptor:Cholesteryl ester transfer protein, 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Qiu, X.
Deposit date:2006-12-18
Release date:2007-01-23
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules.
Nat.Struct.Mol.Biol., 14, 2007
3FZO
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CRYSTAL STRUCTURE OF PYK2-APO, PROLINE-RICH TYROSINE KINASE
Descriptor:Protein tyrosine kinase 2 beta
Authors:Han, S.
Deposit date:2009-01-26
Release date:2009-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
J.Biol.Chem., 284, 2009
3FZP
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CRYSTAL STRUCTURE OF PYK2 COMPLEXED WITH ATPGS
Descriptor:Protein tyrosine kinase 2 beta, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SULFATE ION
Authors:Han, S.
Deposit date:2009-01-26
Release date:2009-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
J.Biol.Chem., 284, 2009
3FZR
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CRYSTAL STRUCTURE OF PYK2 COMPLEXED WITH PF-431396
Descriptor:Protein tyrosine kinase 2 beta, N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide, PHOSPHATE ION
Authors:Han, S.
Deposit date:2009-01-26
Release date:2009-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
J.Biol.Chem., 284, 2009
3FZS
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CRYSTAL STRUCTURE OF PYK2 COMPLEXED WITH BIRB796
Descriptor:Protein tyrosine kinase 2 beta, 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
Authors:Han, S.
Deposit date:2009-01-26
Release date:2009-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
J.Biol.Chem., 284, 2009
3FZT
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CRYSTAL STRUCTURE OF PYK2 COMPLEXED WITH PF-4618433
Descriptor:Protein tyrosine kinase 2 beta, 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea
Authors:Han, S.
Deposit date:2009-01-26
Release date:2009-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
J.Biol.Chem., 284, 2009
4F2A
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CRYSTAL STRUCTURE OF CHOLESTRYL ESTERS TRANSFER PROTEIN IN COMPLEX WITH INHIBITORS
Descriptor:Cholesteryl ester transfer protein, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Liu, S., Qiu, X.
Deposit date:2012-05-07
Release date:2012-09-05
Last modified:2012-11-14
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:Crystal structures of cholesteryl ester transfer protein in complex with inhibitors.
J.Biol.Chem., 287, 2012
1D8A
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E. COLI ENOYL REDUCTASE/NAD+/TRICLOSAN COMPLEX
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:Levy, C.W., Roujeinikova, A., Sedelnikova, S., Baker, P.J., Stuitje, A.R., Slabas, A.R., Rice, D.W., Rafferty, J.B.
Deposit date:1999-10-21
Release date:1999-10-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular basis of triclosan activity.
Nature, 398, 1999
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