Chlorine in PDB 8csc: Wbbb D232N-Kdo Adduct

The structure of Wbbb D232N-Kdo Adduct, PDB code: 8csc was solved by T.J.B.Forrester, M.S.Kimber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.96 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.6, 158.22, 117.57, 90, 90, 90
R / Rfree (%)	18.7 / 21.9

The structure of Wbbb D232N-Kdo Adduct also contains other interesting chemical elements:

Sodium

(Na)

4 atoms

The binding sites of Chlorine atom in the Wbbb D232N-Kdo Adduct (pdb code 8csc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Wbbb D232N-Kdo Adduct, PDB code: 8csc:

Chlorine binding site 1 out of 1 in the Wbbb D232N-Kdo Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wbbb D232N-Kdo Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl505 b:43.7 occ:1.00 ND2 B:ASN179 3.0 34.0 1.0 O B:HOH709 3.0 44.1 1.0 N B:SER320 3.1 30.7 1.0 OG B:SER320 3.2 30.8 1.0 O B:HOH673 3.4 32.0 1.0 OH B:TYR172 3.5 31.7 1.0 CA B:ASN179 3.5 31.5 1.0 CB B:CYS319 3.6 30.8 1.0 CB B:SER320 3.7 25.3 1.0 CA B:CYS319 3.8 30.8 1.0 C B:CYS319 4.0 31.5 1.0 CZ B:TYR172 4.0 32.8 1.0 CG B:ASN179 4.0 37.4 1.0 CA B:SER320 4.0 32.9 1.0 CB B:ASN179 4.1 32.6 1.0 O B:ASN179 4.1 32.9 1.0 O B:HOH659 4.2 34.5 1.0 C B:ASN179 4.3 34.7 1.0 O B:HOH726 4.3 31.1 1.0 N B:ASN179 4.3 28.7 1.0 CE2 B:TYR172 4.4 28.5 1.0 CE1 B:TYR172 4.7 30.2 1.0

T.J.B.Forrester, O.G.Ovchinnikova, Z.Li, E.N.Kitova, J.T.Nothof, A.Koizumi, J.S.Klassen, T.L.Lowary, C.Whitfield, M.S.Kimber. The Retaining Beta-Kdo Glycosyltransferase Wbbb Uses A Double-Displacement Mechanism with An Intermediate Adduct Rearrangement Step. Nat Commun V. 13 6277 2022.
ISSN: ESSN 2041-1723
PubMed: 36271007
DOI: 10.1038/S41467-022-33988-1