Chlorine in PDB 5l2j: Crystal Structure of Human CD1B in Complex with C36-Gmm

The structure of Crystal Structure of Human CD1B in Complex with C36-Gmm, PDB code: 5l2j was solved by S.Gras, A.Shahine, J.Le Nours, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.36 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.660, 78.110, 91.330, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 19.9

The structure of Crystal Structure of Human CD1B in Complex with C36-Gmm also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human CD1B in Complex with C36-Gmm (pdb code 5l2j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human CD1B in Complex with C36-Gmm, PDB code: 5l2j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human CD1B in Complex with C36-Gmm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human CD1B in Complex with C36-Gmm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:17.5 occ:1.00 NH1 A:ARG278 3.2 13.3 1.0 O A:HOH579 3.8 19.3 1.0 N A:GLY258 3.8 13.3 1.0 CB A:ALA257 3.9 19.3 1.0 CD A:ARG278 4.0 11.5 1.0 O A:TRP277 4.3 15.6 1.0 CA A:ALA257 4.3 18.1 1.0 CZ A:ARG278 4.4 13.7 1.0 C A:ALA257 4.4 17.0 1.0 CA A:GLY258 4.6 12.4 1.0 NE A:ARG278 4.7 11.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human CD1B in Complex with C36-Gmm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human CD1B in Complex with C36-Gmm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:25.2 occ:1.00 O A:HOH719 2.8 25.9 1.0 O A:HOH506 3.2 27.0 1.0 O A:HOH599 3.2 25.7 1.0 N A:LYS214 3.3 10.6 1.0 CB A:PRO213 3.6 11.9 1.0 CB A:LYS214 3.7 14.4 1.0 CA A:GLY6 3.7 12.0 1.0 C A:GLY6 4.0 13.8 1.0 CA A:PRO213 4.0 9.7 1.0 CD A:PRO7 4.1 13.0 1.0 N A:PRO7 4.1 10.5 1.0 CA A:LYS214 4.1 12.0 1.0 C A:PRO213 4.1 11.8 1.0 CD A:PRO215 4.3 15.5 1.0 OH A:TYR212 4.4 13.0 1.0 O A:HOH626 4.4 17.3 1.0 CE1 A:TYR212 4.4 13.4 1.0 O A:HOH580 4.4 23.7 1.0 N A:GLY6 4.5 11.2 1.0 CZ A:TYR212 4.5 16.5 1.0 O A:GLY6 4.6 15.3 1.0 CG A:PRO7 4.6 18.0 1.0 O A:HOH602 4.8 27.2 1.0 CA A:PRO7 4.9 11.6 1.0 CG A:PRO213 5.0 15.6 1.0

S.Gras, I.Van Rhijn, A.Shahine, T.Y.Cheng, M.Bhati, L.L.Tan, H.Halim, K.D.Tuttle, L.Gapin, J.Le Nours, D.B.Moody, J.Rossjohn. T Cell Receptor Recognition of CD1B Presenting A Mycobacterial Glycolipid. Nat Commun V. 7 13257 2016.
ISSN: ESSN 2041-1723
PubMed: 27807341
DOI: 10.1038/NCOMMS13257