Chlorine in PDB 6miy: Crystal Structure of the MCD1D/Xxa (JJ239)/Inktcr Ternary Complex

The structure of Crystal Structure of the MCD1D/Xxa (JJ239)/Inktcr Ternary Complex, PDB code: 6miy 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)	47.42 / 2.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	78.865, 192.477, 150.418, 90.00, 90.79, 90.00
R / Rfree (%)	19.2 / 24.7

The structure of Crystal Structure of the MCD1D/Xxa (JJ239)/Inktcr Ternary Complex also contains other interesting chemical elements:

Sodium

(Na)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of the MCD1D/Xxa (JJ239)/Inktcr Ternary Complex (pdb code 6miy). 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 Crystal Structure of the MCD1D/Xxa (JJ239)/Inktcr Ternary Complex, PDB code: 6miy:

Chlorine binding site 1 out of 1 in the Crystal Structure of the MCD1D/Xxa (JJ239)/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/Xxa (JJ239)/Inktcr Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:75.7 occ:1.00 NE D:ARG44 2.8 47.2 1.0 O D:GLY42 2.9 52.9 1.0 O D:ARG36 3.0 41.3 1.0 N D:ASP38 3.3 50.7 1.0 NH2 D:ARG44 3.4 45.5 1.0 CZ D:ARG44 3.5 47.2 1.0 OD2 D:ASP38 3.5 56.4 1.0 CB D:HIS41 3.7 61.8 1.0 CG D:ARG44 3.7 45.2 1.0 CD D:ARG44 3.7 45.9 1.0 C D:ARG36 3.8 43.3 1.0 CA D:GLN37 3.8 45.1 1.0 CB D:ASP38 3.9 53.4 1.0 CB D:ARG44 3.9 44.0 1.0 C D:GLN37 3.9 46.7 1.0 N D:ARG44 4.0 45.2 1.0 CG D:ASP38 4.0 54.1 1.0 C D:GLY42 4.1 51.0 1.0 CA D:ASP38 4.1 53.2 1.0 N D:GLN37 4.2 44.9 1.0 O D:ASP38 4.3 53.8 1.0 CG D:ARG36 4.4 43.6 1.0 CA D:LEU43 4.5 47.5 1.0 C D:LEU43 4.5 46.0 1.0 CG D:HIS41 4.5 65.0 1.0 C D:HIS41 4.6 55.4 1.0 CA D:ARG44 4.6 43.6 1.0 O D:HIS41 4.7 55.4 1.0 C D:ASP38 4.7 54.5 1.0 N D:LEU43 4.7 48.8 1.0 NH1 D:ARG44 4.7 46.9 1.0 CA D:HIS41 4.8 59.2 1.0 N D:GLY42 4.9 52.9 1.0 O D:GLN37 5.0 45.4 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