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Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, C16H10N2O4F3SCl, and pyridoxal 5' phosphate.
分子名称:	Branched-chain-amino-acid aminotransferase, cytosolic, N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE, ...
著者	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.
登録日	2005-07-15
公開日	2006-06-27
最終更新日	2017-10-11
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases. Bioorg.Med.Chem.Lett., 16, 2006

4E3R

PLP-bound aminotransferase mutant crystal structure from Vibrio fluvialis
分子名称:	Pyruvate transaminase, SODIUM ION, SULFATE ION
著者	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.
登録日	2012-03-10
公開日	2012-10-10
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin. Protein Eng.Des.Sel., 26, 2013

4E3Q

PMP-bound form of Aminotransferase crystal structure from Vibrio fluvialis
分子名称:	4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, BENZAMIDINE, Pyruvate transaminase, ...
著者	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.
登録日	2012-03-10
公開日	2012-10-10
最終更新日	2013-01-02
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin. Protein Eng.Des.Sel., 26, 2013

1D7O

CRYSTAL STRUCTURE OF BRASSICA NAPUS ENOYL ACYL CARRIER PROTEIN REDUCTASE COMPLEXED WITH NAD AND TRICLOSAN
分子名称:	ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE (NADH) PRECURSOR, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
著者	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.
登録日	1999-10-19
公開日	1999-11-08
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Crystallographic analysis of triclosan bound to enoyl reductase. J.Mol.Biol., 294, 1999

3H3C

Crystal structure of PYK2 in complex with Sulfoximine-substituted trifluoromethylpyrimidine analog
分子名称:	4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide, Protein tyrosine kinase 2 beta, SULFATE ION
著者	Han, S, Mistry, A.
登録日	2009-04-16
公開日	2009-05-26
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity. Bioorg.Med.Chem.Lett., 19, 2009

3HZS

S. aureus monofunctional glycosyltransferase (MtgA)in complex with moenomycin
分子名称:	MOENOMYCIN, Monofunctional glycosyltransferase, PHOSPHATE ION
著者	Heaslet, H, Miller, A.A, Shaw, B, Mistry, A.
登録日	2009-06-24
公開日	2009-07-07
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	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

3ET7

Crystal structure of PYK2 complexed with PF-2318841
分子名称:	5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one, PHOSPHATE ION, Protein tyrosine kinase 2 beta
著者	Han, S.
登録日	2008-10-07
公開日	2009-06-23
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	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

4EWS

Crystal structure of cholesteryl ester transfer protein in complex with inhibitors
分子名称:	1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CETP, CHLORIDE ION, ...
著者	Liu, S, Qiu, X.
登録日	2012-04-27
公開日	2012-09-05
最終更新日	2023-09-13
実験手法	X-RAY DIFFRACTION (2.59 Å)
主引用文献	Crystal structures of cholesteryl ester transfer protein in complex with inhibitors. J.Biol.Chem., 287, 2012

3O1G

Cathepsin K covalently bound to a 2-cyano pyrimidine inhibitor with a benzyl P3 group.
分子名称:	Cathepsin K, N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide, SULFATE ION
著者	Fradera, X, van Zeeland, M, Uitdehaag, J.C.M.
登録日	2010-07-21
公開日	2010-10-06
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.65 Å)
主引用文献	Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG. Bioorg.Med.Chem.Lett., 20, 2010

3O0U

Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG
分子名称:	3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide, Cathepsin K
著者	Fradera, X, van Zeeland, M, Uitdehaag, J.C.M.
登録日	2010-07-20
公開日	2011-03-30
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG. Bioorg.Med.Chem.Lett., 20, 2010

1UAE

STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE
分子名称:	UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid
著者	Skarzynski, T.
登録日	1996-09-30
公開日	1997-09-04
最終更新日	2024-02-14
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	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

2OBD

Crystal Structure of Cholesteryl Ester Transfer Protein
分子名称:	1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者	Qiu, X.
登録日	2006-12-18
公開日	2007-01-23
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules. Nat.Struct.Mol.Biol., 14, 2007

6FTB

Staphylococcus aureus monofunctional glycosyltransferase in complex with moenomycin
分子名称:	(2R)-2,3-dihydroxypropyl dodecanoate, 1,2-ETHANEDIOL, MOENOMYCIN, ...
著者	Punekar, A.S, Dowson, C.J, Roper, D.I.
登録日	2018-02-20
公開日	2018-06-27
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	The role of the jaw subdomain of peptidoglycan glycosyltransferases for lipid II polymerization. Cell Surf, 2, 2018

3KX1

Cathepsin K in complex with a selective 2-cyano-pyrimidine inhibitor
分子名称:	4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile, Cathepsin K, SULFATE ION
著者	Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
登録日	2009-12-02
公開日	2010-03-02
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.51 Å)
主引用文献	Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors Bioorg.Med.Chem.Lett., 20, 2010

1NMT

N-MYRISTOYL TRANSFERASE FROM CANDIDA ALBICANS AT 2.45 A
分子名称:	GLYCEROL, N-MYRISTOYL TRANSFERASE
著者	Weston, S.A, Pauptit, R.A.
登録日	1997-12-11
公開日	1999-01-13
最終更新日	2024-02-14
実験手法	X-RAY DIFFRACTION (2.45 Å)
主引用文献	Crystal structure of the anti-fungal target N-myristoyl transferase. Nat.Struct.Biol., 5, 1998

3KWB

Structure of CatK covalently bound to a dioxo-triazine inhibitor
分子名称:	3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Cathepsin K
著者	Uitdehaag, J.C.M, van Zeeland, M.
登録日	2009-12-01
公開日	2010-04-07
最終更新日	2011-07-13
実験手法	X-RAY DIFFRACTION (2.02 Å)
主引用文献	Dioxo-triazines as a novel series of cathepsin K inhibitors Bioorg.Med.Chem.Lett., 20, 2010

3KW9

X-ray structure of Cathepsin K covalently bound to a triazine ligand
分子名称:	4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile, Cathepsin K, trifluoroacetic acid
著者	Uitdehaag, J.C.M, van Zeeland, M.
登録日	2009-12-01
公開日	2010-03-02
最終更新日	2017-11-01
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors. Bioorg.Med.Chem.Lett., 20, 2010

3KWZ

Cathepsin K in complex with a non-selective 2-cyano-pyrimidine inhibitor
分子名称:	4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile, Cathepsin K, SULFATE ION
著者	Fradera, X, Uitdehaag, J.C.M, van Zeeland, M.
登録日	2009-12-02
公開日	2010-03-02
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.49 Å)
主引用文献	Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors Bioorg.Med.Chem.Lett., 20, 2010

1QG6

CRYSTAL STRUCTURE OF E. COLI ENOYL ACYL CARRIER PROTEIN REDUCTASE IN COMPLEX WITH NAD AND TRICLOSAN
分子名称:	NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE), TRICLOSAN
著者	Rowsell, S, Pauptit, R.A.
登録日	1999-04-20
公開日	1999-09-21
最終更新日	2023-08-16
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Kinetic and structural characteristics of the inhibition of enoyl (acyl carrier protein) reductase by triclosan. Biochemistry, 38, 1999

4F2A

Crystal structure of cholestryl esters transfer protein in complex with inhibitors
分子名称:	(2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHLORIDE ION, ...
著者	Liu, S, Qiu, X.
登録日	2012-05-07
公開日	2012-09-05
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (3.11 Å)
主引用文献	Crystal structures of cholesteryl ester transfer protein in complex with inhibitors. J.Biol.Chem., 287, 2012

1D8A

E. COLI ENOYL REDUCTASE/NAD+/TRICLOSAN COMPLEX
分子名称:	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
著者	Levy, C.W, Roujeinikova, A, Sedelnikova, S, Baker, P.J, Stuitje, A.R, Slabas, A.R, Rice, D.W, Rafferty, J.B.
登録日	1999-10-21
公開日	1999-10-28
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Molecular basis of triclosan activity. Nature, 398, 1999

3FZO

Crystal Structure of PYK2-Apo, Proline-rich Tyrosine Kinase
分子名称:	Protein tyrosine kinase 2 beta
著者	Han, S.
登録日	2009-01-26
公開日	2009-03-31
最終更新日	2023-09-06
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	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

Crystal structure of PYK2 complexed with PF-431396
分子名称:	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, Protein tyrosine kinase 2 beta
著者	Han, S.
登録日	2009-01-26
公開日	2009-03-31
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	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

Crystal Structure of PYK2 complexed with BIRB796
分子名称:	1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Protein tyrosine kinase 2 beta
著者	Han, S.
登録日	2009-01-26
公開日	2009-03-31
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (1.75 Å)
主引用文献	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

Crystal structure of PYK2 complexed with ATPgS
分子名称:	PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Protein tyrosine kinase 2 beta, SULFATE ION
著者	Han, S.
登録日	2009-01-26
公開日	2009-03-31
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design. J.Biol.Chem., 284, 2009

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