Interaction of a Salmonella enteritidis O-antigen octasaccharide with the phage P22 tailspike protein by NMR spectroscopy and docking studies.
The tailspike protein P22 recognizes an octasaccharide derived from the O-antigen polysaccharide of Salmonella enteritidis in a shallow groove and molecular docking successfully identifies this binding region on the protein surface. Analysis by 2D (1)H,(1)H-T-ROESY and transferred NOESY NMR experiments indicate that the bound octasaccharide ligand has a conformation similar to that observed in solution. The results from a saturation transfer difference NMR experiment show that a large number of protons in the octasaccharide are in close contact with the protein as a result of binding. A comparison of the crystal structure of the complex and a molecular dynamics simulation of the octasaccharide with explicit water molecules suggest that only minor conformational changes are needed upon binding to the tailspike protein.
Landström
Jens
J
Arrhenius Laboratory, Department of Organic Chemistry, Stockholm University, 106 91 Stockholm, Sweden.
Nordmark
Eva-Lisa
EL
Eklund
Robert
R
Weintraub
Andrej
A
Seckler
Robert
R
Widmalm
Göran
G
D017100:Bacteriophage P22 / Q000737:chemistry / Q000378:metabolism*; D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D003198:Computer Simulation; D006026:Glycoside Hydrolases; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D019081:O Antigens / Q000737:chemistry / Q000378:metabolism*; D009844:Oligosaccharides / Q000737:chemistry / Q000378:metabolism*; D012477:Salmonella enteritidis / Q000737:chemistry / Q000378:metabolism*; D017376:Viral Tail Proteins / Q000737:chemistry / Q000378:metabolism*
D019081:O Antigens; D009844:Oligosaccharides; D017376:Viral Tail Proteins; D006026:Glycoside Hydrolases; C083268:tailspike protein, bacteriophage
Biochemistry. 1990 Jun 12;29(23):5529-37
2386782
EMBO J. 2005 Jun 15;24(12):2087-95
15933718
Carbohydr Res. 1984 Jul 15;130:23-34
6478459
Carbohydr Res. 1984 Jul 15;130:35-53
6478461
J Comput Chem. 2005 Dec;26(16):1781-802
16222654
J Mol Graph Model. 2002 Aug;21(1):47-9
12413030
Biophys J. 1996 Oct;71(4):2040-8
8889178
J Magn Reson B. 1995 Jun;107(3):289-92
7788101
Carbohydr Res. 2006 Oct 16;341(14):2388-97
16857179
J Phys Chem B. 1998 Apr 30;102(18):3586-616
24889800
J Am Chem Soc. 1972 May 31;94(11):4015-7
5037989
Biochemistry. 1994 May 3;33(17):5183-92
8172893
J Mol Biol. 1997 Apr 11;267(4):865-80
9135118
J Gen Virol. 1979 Jun;43(3):503-11
383902
Proc Natl Acad Sci U S A. 1996 Oct 1;93(20):10584-8
8855221
Carbohydr Res. 2003 Feb 14;338(5):393-8
12559740
J Magn Reson. 2003 Aug;163(2):270-6
12914842
Angew Chem Int Ed Engl. 2003 Feb 24;42(8):864-90
12596167
Biochemistry. 2001 May 1;40(17):5144-50
11318636