Calcium in PDB 9ek6: Crystal Structure of Mait Tcr in Complex with MR1-5FU

The structure of Crystal Structure of Mait Tcr in Complex with MR1-5FU, PDB code: 9ek6 was solved by W.Awad, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.04 / 2.22
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	216.366, 70.042, 142.518, 90, 104.25, 90
R / Rfree (%)	18.1 / 21

The structure of Crystal Structure of Mait Tcr in Complex with MR1-5FU also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Calcium atom in the Crystal Structure of Mait Tcr in Complex with MR1-5FU (pdb code 9ek6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of Mait Tcr in Complex with MR1-5FU, PDB code: 9ek6:

Calcium binding site 1 out of 1 in the Crystal Structure of Mait Tcr in Complex with MR1-5FU


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Mait Tcr in Complex with MR1-5FU within 5.0Å range: probe atom residue distance (Å) B Occ H:Ca301 b:37.9 occ:0.61 O H:HOH434 2.4 36.4 1.0 O H:TYR64 2.4 39.4 1.0 O H:HOH461 2.5 39.4 1.0 O H:HOH467 2.5 43.8 1.0 OH H:TYR47 2.6 39.2 1.0 O H:PRO61 2.6 35.6 1.0 C H:PRO61 3.5 36.4 1.0 CZ H:TYR47 3.6 35.4 1.0 C H:TYR64 3.6 39.0 1.0 CE1 H:TYR47 3.8 41.0 1.0 N H:TYR64 3.9 39.2 1.0 CB H:PRO61 4.1 36.7 1.0 CA H:ASN62 4.2 37.8 1.0 N H:GLY63 4.2 37.8 1.0 N H:ASN62 4.2 40.1 1.0 CA H:TYR64 4.3 32.8 1.0 CA H:PRO61 4.3 37.6 1.0 OD1 H:ASN65 4.3 55.6 0.6 O H:HOH592 4.5 37.1 1.0 C H:ASN62 4.5 43.1 1.0 CG H:ASN65 4.6 45.2 0.6 N H:ASN65 4.7 38.1 1.0 O H:HOH609 4.7 45.4 1.0 C H:GLY63 4.9 38.2 1.0 CE2 H:TYR47 4.9 32.7 1.0 CA H:ASN65 4.9 40.2 0.5 ND2 H:ASN65 4.9 46.9 0.6 CA H:ASN65 4.9 40.2 0.6 OD1 H:ASN62 5.0 40.0 1.0

W.Awad, J.Rossjohn. Mitochondria Regulate MR1 Protein Expression and Produce Self-Metabolites That Activate MR1-Restricted T Cells Proc.Natl.Acad.Sci.Usa 2025.
ISSN: ESSN 1091-6490