Sodium in PDB 4xop: Tailspike Protein Double Mutant D339N/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide

The structure of Tailspike Protein Double Mutant D339N/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide, PDB code: 4xop 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)	43.08 / 1.59
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.269, 74.269, 174.064, 90.00, 90.00, 120.00
R / Rfree (%)	14.6 / 18.7

The binding sites of Sodium atom in the Tailspike Protein Double Mutant D339N/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide (pdb code 4xop). 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/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide, PDB code: 4xop:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Tailspike Protein Double Mutant D339N/E372Q 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/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1014 b:18.6 occ:1.00 O A:HOH1611 2.3 26.6 1.0 OE1 A:GLN594 2.3 23.5 1.0 O A:HOH1650 2.4 25.0 1.0 O A:SER592 2.4 19.3 1.0 O A:ALA565 2.5 10.1 1.0 O A:HOH1637 2.5 24.0 1.0 CD A:GLN594 3.3 21.6 1.0 C A:ALA565 3.4 10.3 1.0 C A:SER592 3.6 16.6 1.0 CA A:ALA565 3.6 10.7 1.0 NE2 A:GLN594 3.8 22.6 1.0 O A:HOH1185 3.8 37.0 1.0 CB A:ALA565 4.0 11.2 1.0 N A:GLN594 4.2 12.9 1.0 CA A:CYS593 4.4 13.4 1.0 N A:CYS593 4.4 15.2 1.0 O A:HOH1742 4.5 40.1 1.0 CA A:SER592 4.6 15.7 1.0 N A:SER566 4.6 9.7 1.0 CG A:GLN594 4.6 18.3 1.0 C A:CYS593 4.7 14.0 1.0 O A:HOH1466 4.8 25.4 1.0 CB A:SER592 4.9 16.7 1.0 O A:HOH1776 4.9 31.8 1.0 O A:PHE564 4.9 11.8 1.0 CB A:GLN594 4.9 14.8 1.0 N A:ALA565 5.0 10.2 1.0

Sodium binding site 2 out of 3 in the Tailspike Protein Double Mutant D339N/E372Q 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/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1015 b:31.9 occ:1.00 OD1 A:ASN517 2.2 20.1 1.0 O A:HOH1297 2.3 21.9 1.0 O A:HOH1716 2.9 37.9 1.0 CG A:ASN517 3.3 14.4 1.0 ND2 A:ASN517 3.8 14.6 1.0 O A:HOH1517 4.0 15.3 1.0 CB A:ASN517 4.6 10.9 1.0 O A:HOH1538 4.9 13.2 1.0 O A:HOH1346 4.9 13.7 1.0

Sodium binding site 3 out of 3 in the Tailspike Protein Double Mutant D339N/E372Q 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/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1016 b:22.4 occ:1.00 O A:HOH1528 2.1 30.8 1.0 O A:HOH1654 2.1 34.1 1.0 O A:HOH1579 2.4 35.1 1.0 O3 A:RAM1001 2.4 19.4 1.0 O A:GLY211 2.4 23.4 1.0 O2 A:RAM1001 2.5 18.0 1.0 C2 A:RAM1001 3.3 16.5 1.0 C3 A:RAM1001 3.4 17.1 1.0 C A:GLY211 3.6 21.6 1.0 C4 A:RAM1001 4.0 16.3 1.0 O A:HOH1487 4.2 16.4 1.0 CA A:HIS212 4.3 19.5 1.0 N A:HIS212 4.3 20.1 1.0 CA A:GLY211 4.6 22.6 1.0 ND1 A:HIS212 4.6 18.1 1.0 O4 A:RAM1001 4.6 15.4 1.0 C1 A:RAM1001 4.7 16.8 1.0 O A:GLY250 4.9 24.4 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.