Chlorine in PDB 4pje: Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr

The structure of Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr, PDB code: 4pje was solved by R.W.Birkinshaw, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.55 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	219.040, 72.460, 143.360, 90.00, 104.50, 90.00
R / Rfree (%)	17.1 / 19.7

The structure of Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr (pdb code 4pje). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr, PDB code: 4pje:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:59.3 occ:1.00 O E:HOH458 2.9 45.5 1.0 O A:HOH501 2.9 37.4 1.0 NH1 A:ARG167 3.2 30.5 1.0 O A:HOH557 3.5 44.1 1.0 CD A:ARG167 3.5 35.2 1.0 CE3 A:TRP164 3.9 22.6 1.0 CD2 A:TRP164 3.9 20.2 1.0 CZ3 A:TRP164 4.2 24.7 1.0 O A:ALA163 4.2 25.1 1.0 C A:ALA163 4.2 22.8 1.0 CZ A:ARG167 4.2 38.1 1.0 N A:TRP164 4.3 19.8 1.0 CE2 A:TRP164 4.3 23.7 1.0 CA A:TRP164 4.3 19.5 1.0 OG E:SER93 4.3 37.7 1.0 NE A:ARG167 4.4 30.7 1.0 CG A:TRP164 4.4 19.8 1.0 CB A:ALA163 4.5 21.6 1.0 CH2 A:TRP164 4.5 25.4 1.0 CZ2 A:TRP164 4.5 23.8 1.0 CB A:ARG167 4.6 22.6 1.0 CG A:ARG167 4.7 30.2 1.0 NE1 A:TRP164 4.8 21.9 1.0 O A:HOH468 4.9 27.1 1.0 CB E:SER93 4.9 25.4 1.0 CD1 A:TRP164 4.9 22.4 1.0 CB A:TRP164 5.0 19.0 1.0

Chlorine binding site 2 out of 3 in the Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:34.5 occ:1.00 N C:ALA131 3.4 27.5 1.0 CE C:LYS140 3.6 34.1 1.0 O C:TRP129 3.8 33.0 1.0 NZ C:LYS140 3.8 37.4 1.0 CD C:LYS140 3.8 31.9 1.0 CD1 C:LEU130 3.9 34.3 1.0 CA C:LEU130 3.9 28.4 1.0 O C:HOH408 4.0 58.9 1.0 C C:LEU130 4.2 30.0 1.0 O C:ALA131 4.2 33.6 1.0 CB C:ALA131 4.3 28.6 1.0 CA C:ALA131 4.3 27.9 1.0 O C:HOH584 4.7 56.8 1.0 C C:TRP129 4.7 31.7 1.0 CB C:LEU130 4.7 28.6 1.0 CG C:LEU130 4.7 34.4 1.0 C C:ALA131 4.8 34.3 1.0 N C:LEU130 4.8 28.6 1.0

Chlorine binding site 3 out of 3 in the Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human MR1-Ac-6-Fp in Complex with Human Mait B-B10 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl301 b:41.6 occ:1.00 N F:ALA181 3.4 34.8 1.0 C F:GLN179 3.4 31.7 1.0 CA F:GLN179 3.4 28.4 1.0 CB F:ALA181 3.6 40.1 1.0 N F:PRO180 3.6 31.4 1.0 CD F:PRO180 3.8 33.5 1.0 CB F:GLN179 3.8 29.7 1.0 O F:GLN179 4.0 28.6 1.0 CA F:ALA181 4.0 37.1 1.0 C F:PRO180 4.4 39.6 1.0 CA F:PRO180 4.5 31.9 1.0 N F:LEU182 4.5 31.1 1.0 CB E:SER149 4.6 99.8 1.0 C F:ALA181 4.6 39.5 1.0 CG F:GLN179 4.8 42.1 1.0 CG F:LEU182 4.8 33.4 1.0 N F:GLN179 4.8 27.9 1.0 CG F:PRO180 4.9 37.9 1.0

S.B.Eckle, R.W.Birkinshaw, L.Kostenko, A.J.Corbett, H.E.Mcwilliam, R.Reantragoon, Z.Chen, N.A.Gherardin, T.Beddoe, L.Liu, O.Patel, B.Meehan, D.P.Fairlie, J.A.Villadangos, D.I.Godfrey, L.Kjer-Nielsen, J.Mccluskey, J.Rossjohn. A Molecular Basis Underpinning the T Cell Receptor Heterogeneity of Mucosal-Associated Invariant T Cells. J.Exp.Med. V. 211 1585 2014.
ISSN: ESSN 1540-9538
PubMed: 25049336
DOI: 10.1084/JEM.20140484