Sodium in PDB 4xr6: Tailspike Protein Double Mutant D339A/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide

The structure of Tailspike Protein Double Mutant D339A/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide, PDB code: 4xr6 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)	43.54 / 1.78
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.404, 74.404, 174.180, 90.00, 90.00, 120.00
R / Rfree (%)	13.9 / 18.5

The binding sites of Sodium atom in the Tailspike Protein Double Mutant D339A/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide (pdb code 4xr6). 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 D339A/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide, PDB code: 4xr6:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Tailspike Protein Double Mutant D339A/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 D339A/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1013 b:20.5 occ:1.00 OE1 A:GLN594 2.3 26.1 1.0 O A:HOH1537 2.4 28.6 1.0 O A:HOH1589 2.4 29.6 1.0 O A:SER592 2.4 19.2 1.0 O A:ALA565 2.4 11.6 1.0 O A:HOH1587 2.5 22.5 1.0 C A:ALA565 3.3 12.0 1.0 CD A:GLN594 3.4 24.0 1.0 C A:SER592 3.6 17.6 1.0 CA A:ALA565 3.6 12.2 1.0 NE2 A:GLN594 3.8 23.4 1.0 O A:HOH1200 3.9 35.4 1.0 CB A:ALA565 4.1 12.9 1.0 N A:GLN594 4.1 14.4 1.0 CA A:CYS593 4.4 14.8 1.0 O A:HOH1718 4.4 40.7 1.0 N A:CYS593 4.5 16.0 1.0 CA A:SER592 4.6 17.2 1.0 N A:SER566 4.6 11.2 1.0 CG A:GLN594 4.6 20.9 1.0 C A:CYS593 4.7 15.6 1.0 O A:HOH1439 4.8 24.3 1.0 CB A:SER592 4.8 17.7 1.0 O A:PHE564 4.9 14.6 1.0 O A:HOH1720 4.9 30.3 1.0 CB A:GLN594 5.0 17.1 1.0 N A:ALA565 5.0 11.5 1.0

Sodium binding site 2 out of 3 in the Tailspike Protein Double Mutant D339A/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 D339A/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1014 b:35.9 occ:1.00 OD1 A:ASN517 2.3 25.0 1.0 O A:HOH1346 2.5 24.0 1.0 O A:HOH1644 2.8 32.1 1.0 CG A:ASN517 3.4 16.4 1.0 ND2 A:ASN517 3.8 17.3 1.0 O A:HOH1521 4.0 18.8 1.0 CB A:ASN517 4.6 12.2 1.0 O A:HOH1520 5.0 14.2 1.0

Sodium binding site 3 out of 3 in the Tailspike Protein Double Mutant D339A/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 D339A/E372Q of E. Coli Bacteriophage HK620 in Complex with Hexasaccharide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1015 b:27.4 occ:1.00 O A:HOH1153 2.0 41.4 1.0 O A:HOH1614 2.2 45.7 1.0 O A:HOH1180 2.2 32.2 1.0 O3 A:RAM1001 2.4 23.7 1.0 O2 A:RAM1001 2.5 20.9 1.0 O A:GLY211 2.5 26.5 1.0 C2 A:RAM1001 3.3 19.4 1.0 C3 A:RAM1001 3.3 20.5 1.0 C A:GLY211 3.6 24.7 1.0 C4 A:RAM1001 3.9 18.9 1.0 N A:HIS212 4.3 22.7 1.0 CA A:HIS212 4.3 21.8 1.0 O A:HOH1462 4.4 18.4 1.0 CA A:GLY211 4.6 26.1 1.0 ND1 A:HIS212 4.6 20.4 1.0 O4 A:RAM1001 4.6 17.1 1.0 C1 A:RAM1001 4.7 20.8 1.0 O A:GLY250 4.7 26.4 1.0 CG A:HIS212 4.9 21.1 1.0 O5 A:RAM1001 5.0 18.1 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.