Chlorine in PDB 8fux: Kpsc D160C Ternary Complex

The structure of Kpsc D160C Ternary Complex, PDB code: 8fux was solved by M.S.Kimber, L.Doyle, C.Whitfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.43 / 1.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.54, 80.3, 65.98, 90, 103.04, 90
R / Rfree (%)	12.4 / 15.7

The binding sites of Chlorine atom in the Kpsc D160C Ternary Complex (pdb code 8fux). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Kpsc D160C Ternary Complex, PDB code: 8fux:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Kpsc D160C Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kpsc D160C Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:18.1 occ:1.00 HD1 A:HIS171 2.6 21.9 1.0 HD2 A:PRO170 2.7 18.7 1.0 H A:HIS171 2.7 15.5 1.0 HA3 A:GLY169 2.8 14.5 1.0 O A:HOH648 3.0 15.5 1.0 ND1 A:HIS171 3.3 18.3 1.0 HB2 A:HIS171 3.4 14.8 1.0 CD A:PRO170 3.5 15.6 1.0 N A:PRO170 3.5 14.3 1.0 N A:HIS171 3.6 12.9 1.0 CA A:GLY169 3.6 12.1 1.0 C A:GLY169 3.7 13.2 1.0 HB2 A:PRO170 4.0 18.5 1.0 CB A:HIS171 4.0 12.4 1.0 CG A:HIS171 4.0 13.5 1.0 HD3 A:PRO170 4.1 18.7 1.0 N A:GLY169 4.2 11.8 1.0 HA2 A:GLY169 4.3 14.5 1.0 H A:GLY169 4.4 14.1 1.0 CA A:PRO170 4.4 14.0 1.0 CE1 A:HIS171 4.4 15.1 1.0 CG A:PRO170 4.4 17.1 1.0 CA A:HIS171 4.4 11.9 1.0 C A:PRO170 4.4 13.4 1.0 O A:GLY169 4.4 12.3 1.0 OE1 A:GLU172 4.5 13.1 1.0 HG2 A:PRO170 4.5 20.4 1.0 CB A:PRO170 4.5 15.4 1.0 HE1 A:HIS171 4.6 18.1 1.0 H A:GLU172 4.7 13.4 1.0 HB3 A:HIS171 4.9 14.8 1.0

Chlorine binding site 2 out of 2 in the Kpsc D160C Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Kpsc D160C Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:23.6 occ:0.87 H B:GLN186 2.3 20.2 0.5 H B:GLN186 2.3 20.2 0.5 HA B:ASN184 2.7 13.4 1.0 HB2 B:GLN186 2.9 23.4 0.5 O B:HOH818 3.0 30.0 1.0 HD2 B:PRO185 3.1 16.9 1.0 N B:GLN186 3.1 16.8 1.0 HB2 B:GLN186 3.2 26.6 0.5 C B:ASN184 3.2 11.5 1.0 H B:ALA187 3.3 19.1 1.0 CA B:ASN184 3.3 11.2 1.0 HB2 B:ALA187 3.4 20.4 1.0 HB3 B:ASN184 3.4 15.4 1.0 N B:PRO185 3.4 13.4 1.0 O B:HOH548 3.6 28.7 1.0 N B:ALA187 3.6 15.9 1.0 HG2 B:GLN186 3.6 30.5 0.5 O B:ASN184 3.7 12.7 1.0 CB B:GLN186 3.7 19.5 0.5 CD B:PRO185 3.7 14.1 1.0 CA B:GLN186 3.7 17.8 0.5 CA B:GLN186 3.8 18.8 0.5 CB B:GLN186 3.8 22.2 0.5 CB B:ASN184 3.9 12.8 1.0 C B:GLN186 3.9 19.0 1.0 OE1 B:GLN186 4.1 19.2 0.5 CB B:ALA187 4.1 17.0 1.0 C B:PRO185 4.2 16.2 1.0 HB3 B:GLN186 4.2 23.4 0.5 CG B:GLN186 4.2 25.4 0.5 HG2 B:PRO185 4.3 20.8 1.0 HB3 B:ALA187 4.3 20.4 1.0 CA B:PRO185 4.4 15.8 1.0 CA B:ALA187 4.4 16.1 1.0 HD3 B:PRO185 4.4 16.9 1.0 CG B:PRO185 4.5 17.3 1.0 HB2 B:ASN184 4.6 15.4 1.0 HA B:ALA187 4.6 19.3 1.0 N B:ASN184 4.6 11.2 1.0 HB3 B:GLN186 4.7 26.6 0.5 CD B:GLN186 4.7 21.1 0.5 HA B:GLN186 4.7 21.4 0.5 HG3 B:GLN186 4.7 30.5 0.5 HA B:GLN186 4.7 22.5 0.5 OD1 B:ASN184 4.7 15.5 1.0 CG B:GLN186 4.8 21.0 0.5 O B:GLU183 4.8 13.6 1.0 HB2 B:ASN149 4.8 30.7 1.0 CG B:ASN184 4.8 12.5 1.0 O B:GLN186 4.9 21.5 1.0 HB1 B:ALA187 5.0 20.4 1.0

L.Doyle, O.G.Ovchinnikova, B.Huang, T.J.B.Forrester, T.L.Lowary, M.S.Kimber, C.Whitfield. Mechanism and Linkage Specificities of the Dual Retaining Beta-Kdo Glycosyltransferase Modules of Kpsc From Bacterial Capsule Biosynthesis To Be Published.