Chlorine in PDB 6mjj: Crystal Structure of the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex

The structure of Crystal Structure of the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex, PDB code: 6mjj was solved by D.M.Zajonc, A.Bitra, J.Janssens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.87 / 1.93
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	78.999, 191.279, 151.264, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21.6

The structure of Crystal Structure of the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex also contains other interesting chemical elements:

Sodium

(Na)

9 atoms

The binding sites of Chlorine atom in the Crystal Structure of the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex (pdb code 6mjj). 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 the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex, PDB code: 6mjj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex


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 the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:42.1 occ:1.00 CL1 A:JU4308 0.0 42.1 1.0 CAW A:JU4308 1.7 38.0 1.0 CAV A:JU4308 2.7 34.6 1.0 CAX A:JU4308 2.7 38.7 1.0 CL2 A:JU4308 3.1 51.1 1.0 O A:HOH432 3.6 43.1 1.0 OG1 A:THR159 3.6 21.4 1.0 O A:GLY155 3.7 19.2 1.0 CAU A:JU4308 4.0 32.3 1.0 CAY A:JU4308 4.0 35.9 1.0 CB A:ALA158 4.1 22.4 1.0 CA A:GLY155 4.2 19.7 1.0 C A:GLY155 4.4 19.4 1.0 O C:HOH841 4.4 45.6 1.0 CAZ A:JU4308 4.5 33.3 1.0 N A:THR159 4.6 20.2 1.0 CB A:THR159 4.9 21.1 1.0 C A:ALA158 5.0 21.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex


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 the MCD1D/Xxm (JJ290) /Inktcr Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:51.1 occ:1.00 CL2 A:JU4308 0.0 51.1 1.0 CAX A:JU4308 1.7 38.7 1.0 CAW A:JU4308 2.7 38.0 1.0 CAY A:JU4308 2.7 35.9 1.0 CL1 A:JU4308 3.1 42.1 1.0 O C:HOH711 3.3 56.0 1.0 O C:HOH850 3.4 43.0 1.0 O C:HOH841 3.7 45.6 1.0 CAV A:JU4308 4.0 34.6 1.0 CAZ A:JU4308 4.0 33.3 1.0 CA A:GLY155 4.0 19.7 1.0 CAU A:JU4308 4.5 32.3 1.0 CB A:ALA158 4.6 22.4 1.0 O A:HOH607 4.6 34.5 1.0 N A:GLY155 4.7 19.9 1.0 O A:GLN154 5.0 20.8 1.0 O C:HOH773 5.0 32.3 1.0

J.Janssens, A.Bitra, J.Wang, T.Decruy, K.Venken, J.Van Der Eycken, D.Elewaut, D.M.Zajonc, S.Van Calenbergh. 4"-O-Alkylated Alpha-Galactosylceramide Analogues As Inkt-Cell Antigens: Synthetic, Biological, and Structural Studies. Chemmedchem V. 14 147 2019.
ISSN: ESSN 1860-7187
PubMed: 30556652
DOI: 10.1002/CMDC.201800649