Sodium in PDB 4xle: Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide

The structure of Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide, PDB code: 4xle was solved by U.Gohlke, N.K.Broeker, U.Heinemann, R.Seckler, S.Barbirz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	175.19 / 1.45
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.887, 74.887, 174.906, 90.00, 90.00, 120.00
R / Rfree (%)	15.1 / 17.8

The binding sites of Sodium atom in the Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide (pdb code 4xle). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide, PDB code: 4xle:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1010 b:26.9 occ:1.00 OD1 A:ASN517 2.2 17.5 1.0 O A:HOH1187 2.2 19.6 1.0 O A:HOH1800 2.4 13.5 1.0 O A:HOH1689 2.7 31.4 1.0 O A:HOH1356 3.2 32.1 1.0 CG A:ASN517 3.3 11.9 1.0 ND2 A:ASN517 3.8 12.5 1.0 O A:HOH1439 4.1 16.4 1.0 CB A:ASN517 4.5 9.0 1.0 O A:HOH1366 5.0 11.8 1.0 O A:HOH1539 5.0 13.2 1.0

Sodium binding site 2 out of 3 in the Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1011 b:16.8 occ:1.00 O A:SER592 2.3 15.1 1.0 OE1 A:GLN594 2.4 20.2 1.0 O A:ALA565 2.5 9.3 1.0 O A:HOH1640 2.5 23.2 1.0 O A:HOH1647 2.5 24.9 1.0 O A:HOH1645 2.5 23.5 1.0 C A:ALA565 3.4 9.4 1.0 CD A:GLN594 3.4 18.9 1.0 C A:SER592 3.6 13.0 1.0 CA A:ALA565 3.6 10.1 1.0 NE2 A:GLN594 3.8 20.5 1.0 CB A:ALA565 4.0 10.6 1.0 O A:HOH1399 4.0 28.9 1.0 N A:GLN594 4.2 11.2 1.0 CA A:CYS593 4.4 11.5 1.0 N A:CYS593 4.4 12.0 1.0 CA A:SER592 4.6 13.0 1.0 N A:SER566 4.6 8.8 1.0 CG A:GLN594 4.7 15.6 1.0 O A:HOH1774 4.7 27.2 1.0 O A:HOH1572 4.7 24.9 1.0 C A:CYS593 4.8 11.4 1.0 O A:PHE564 4.8 10.0 1.0 CB A:SER592 4.9 13.5 1.0 N A:ALA565 4.9 9.6 1.0

Sodium binding site 3 out of 3 in the Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Tailspike Protein Double Mutant D339N/E372A of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1012 b:20.8 occ:1.00 O A:HOH1486 2.0 37.5 1.0 O A:HOH1252 2.2 30.3 1.0 O A:GLY211 2.4 21.8 1.0 O A:HOH1681 2.4 30.5 1.0 O3 A:RAM1001 2.4 19.9 1.0 O2 A:RAM1001 2.5 19.9 1.0 C2 A:RAM1001 3.3 18.1 1.0 C3 A:RAM1001 3.3 17.7 1.0 C A:GLY211 3.6 20.7 1.0 O A:HOH1713 3.9 38.9 1.0 C4 A:RAM1001 3.9 16.7 1.0 O A:HOH1349 4.2 17.7 1.0 CA A:HIS212 4.3 17.9 1.0 N A:HIS212 4.3 19.2 1.0 CA A:GLY211 4.5 21.4 1.0 O4 A:RAM1001 4.6 15.8 1.0 ND1 A:HIS212 4.6 16.9 1.0 C1 A:RAM1001 4.7 17.5 1.0 O A:GLY250 4.7 24.6 1.0 O A:HOH1602 4.9 46.0 1.0 CG A:HIS212 5.0 17.0 1.0

U.Gohlke, N.K.Broeker, S.Kunstmann, M.Santer, U.Heinemann, R.Lipowski, R.Seckler, S.Barbirz. Enthalpic Cost of Water Removal From A Hydrophobic Glucose Binding Cavity on HK620 Tailspike Protein. To Be Published.