Chlorine in PDB 5u16: Structure of Human MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr

The structure of Structure of Human MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr, PDB code: 5u16 was solved by A.N.Keller, R.W.Birkinshaw, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.33 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	216.440, 69.850, 143.120, 90.00, 104.35, 90.00
R / Rfree (%)	17.3 / 21.9

The structure of Structure of Human MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Structure of Human MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr (pdb code 5u16). 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 MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr, PDB code: 5u16:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Human MR1-2-Oh-1-Na in Complex with Human Mait A-F7 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 MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:27.8 occ:1.00 NE A:ARG9 3.2 20.9 1.0 O A:HOH504 3.3 16.1 1.0 O1 A:GOL302 3.3 34.0 1.0 NH2 A:ARG9 3.4 20.6 1.0 O A:HOH442 3.5 22.0 1.0 CZ A:ARG9 3.8 22.4 1.0 CB A:TYR7 3.9 22.0 0.5 CB A:TYR7 3.9 20.4 0.5 OG A:SER24 4.0 16.6 1.0 CZ3 A:TRP69 4.0 20.6 1.0 CG A:ARG9 4.1 20.9 1.0 NH1 A:ARG94 4.1 12.7 1.0 C1 A:GOL302 4.1 35.8 1.0 CE3 A:TRP69 4.2 19.6 1.0 CD A:ARG9 4.2 18.3 1.0 C8 A:7WO301 4.2 30.2 1.0 CD1 A:TYR7 4.3 14.0 0.5 CG A:TYR7 4.4 16.5 0.5 CG A:TYR7 4.5 17.9 0.5 C9 A:7WO301 4.5 26.3 1.0 CD1 A:TYR7 4.7 14.9 0.5 C A:TYR7 5.0 15.5 1.0 CG2 A:ILE96 5.0 13.0 1.0

Chlorine binding site 2 out of 3 in the Structure of Human MR1-2-Oh-1-Na in Complex with Human Mait A-F7 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 MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:56.0 occ:1.00 O G:HOH342 2.8 38.2 1.0 O A:HOH506 3.0 33.8 1.0 O A:HOH605 3.3 45.9 1.0 NH1 A:ARG167 3.3 37.1 1.0 CD A:ARG167 3.4 27.9 1.0 CE3 A:TRP164 3.8 17.7 1.0 CD2 A:TRP164 3.9 16.8 1.0 CZ3 A:TRP164 4.0 17.8 1.0 O G:HOH462 4.0 41.1 1.0 O A:ALA163 4.2 17.9 1.0 CZ A:ARG167 4.3 37.5 1.0 CE2 A:TRP164 4.3 17.6 1.0 NE A:ARG167 4.3 32.4 1.0 CA A:TRP164 4.3 17.2 1.0 OG G:SER93 4.3 31.9 1.0 N A:TRP164 4.3 13.3 1.0 C A:ALA163 4.3 17.6 1.0 CH2 A:TRP164 4.4 21.6 1.0 CB A:ARG167 4.4 24.1 1.0 CG A:TRP164 4.5 16.4 1.0 CZ2 A:TRP164 4.5 19.3 1.0 CG A:ARG167 4.5 29.9 1.0 CB A:ALA163 4.6 14.8 1.0 CB G:SER93 4.8 18.7 1.0 NE1 A:TRP164 4.9 15.6 1.0 O A:HOH425 5.0 22.4 1.0

Chlorine binding site 3 out of 3 in the Structure of Human MR1-2-Oh-1-Na in Complex with Human Mait A-F7 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 MR1-2-Oh-1-Na in Complex with Human Mait A-F7 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:44.9 occ:1.00 NE C:ARG9 3.1 25.3 1.0 O1 C:GOL302 3.3 47.4 1.0 O C:HOH501 3.4 19.7 1.0 O C:HOH475 3.4 29.0 1.0 NH2 C:ARG9 3.6 30.2 1.0 CZ3 C:TRP69 3.8 32.6 1.0 CZ C:ARG9 3.8 27.9 1.0 CB C:TYR7 3.9 19.4 1.0 OG C:SER24 3.9 26.4 1.0 CG C:ARG9 4.0 21.1 1.0 CE3 C:TRP69 4.0 29.3 1.0 CD C:ARG9 4.1 19.3 1.0 C8 C:7WO301 4.1 33.8 1.0 NH1 C:ARG94 4.2 18.6 1.0 C1 C:GOL302 4.4 55.1 1.0 CG C:TYR7 4.4 27.1 1.0 C9 C:7WO301 4.5 25.9 1.0 CD1 C:TYR7 4.6 26.7 1.0 CH2 C:TRP69 4.8 28.2 1.0 CG2 C:ILE96 5.0 13.5 1.0 C C:TYR7 5.0 19.4 1.0

A.N.Keller, S.B.Eckle, W.Xu, L.Liu, V.A.Hughes, J.Y.Mak, B.S.Meehan, T.Pediongco, R.W.Birkinshaw, Z.Chen, H.Wang, C.D'souza, L.Kjer-Nielsen, N.A.Gherardin, D.I.Godfrey, L.Kostenko, A.J.Corbett, A.W.Purcell, D.P.Fairlie, J.Mccluskey, J.Rossjohn. Drugs and Drug-Like Molecules Can Modulate the Function of Mucosal-Associated Invariant T Cells. Nat. Immunol. V. 18 402 2017.
ISSN: ESSN 1529-2916
PubMed: 28166217
DOI: 10.1038/NI.3679