Chlorine in PDB 5u1r: Structure of Human MR1-Diclofenac in Complex with Human Mait A-F7 Tcr

The structure of Structure of Human MR1-Diclofenac in Complex with Human Mait A-F7 Tcr, PDB code: 5u1r was solved by A.N.Keller, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.00 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	212.571, 69.650, 142.850, 90.00, 103.38, 90.00
R / Rfree (%)	18.7 / 23.8

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

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Structure of Human MR1-Diclofenac in Complex with Human Mait A-F7 Tcr (pdb code 5u1r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Human MR1-Diclofenac in Complex with Human Mait A-F7 Tcr, PDB code: 5u1r:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Human MR1-Diclofenac 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-Diclofenac in Complex with Human Mait A-F7 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl305 b:61.5 occ:0.78 CL2 C:DIF305 0.0 61.5 0.8 C2 C:DIF305 1.7 57.6 0.8 C1 C:DIF305 2.7 50.5 0.8 C3 C:DIF305 2.7 60.1 0.8 N1 C:DIF305 3.0 56.1 0.8 NZ C:LYS43 3.1 51.6 1.0 CD1 C:TYR62 3.4 36.3 1.0 CE1 C:TYR62 3.4 36.1 1.0 C8 C:DIF305 3.4 49.6 0.8 OH C:TYR7 3.5 49.8 1.0 CE C:LYS43 3.5 54.9 1.0 C13 C:DIF305 3.7 44.9 0.8 C7 C:DIF305 3.8 49.0 0.8 CG C:TYR62 3.9 40.1 1.0 CZ C:TYR7 3.9 46.5 1.0 CZ C:TYR62 3.9 40.9 1.0 C6 C:DIF305 4.0 48.0 0.8 C4 C:DIF305 4.0 64.3 0.8 CE2 C:TYR7 4.1 46.1 1.0 C9 C:DIF305 4.3 45.4 0.8 CD2 C:TYR62 4.3 35.2 1.0 CE2 C:TYR62 4.4 34.4 1.0 NE2 C:HIS58 4.4 36.5 1.0 C5 C:DIF305 4.5 52.6 0.8 CE1 C:HIS58 4.5 37.0 1.0 OH C:TYR62 4.6 45.1 1.0 CB C:TYR62 4.6 37.4 1.0 CE1 C:TYR7 4.7 42.0 1.0 C12 C:DIF305 4.8 44.2 0.8 CD C:LYS43 4.8 52.4 1.0 C14 C:DIF305 4.8 45.4 0.8 O D:HOH310 5.0 41.0 1.0

Chlorine binding site 2 out of 4 in the Structure of Human MR1-Diclofenac 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-Diclofenac in Complex with Human Mait A-F7 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl305 b:89.0 occ:0.78 CL4 C:DIF305 0.0 89.0 0.8 C4 C:DIF305 1.7 64.3 0.8 C5 C:DIF305 2.7 52.6 0.8 C3 C:DIF305 2.7 60.1 0.8 N1 C:DIF305 3.0 56.1 0.8 CH2 C:TRP156 3.2 22.9 1.0 CD1 C:TYR7 3.4 42.7 1.0 CZ2 C:TRP156 3.5 23.5 1.0 C8 C:DIF305 3.7 49.6 0.8 C9 C:DIF305 3.7 45.4 0.8 CG C:TYR7 3.8 39.7 1.0 CE1 C:TYR7 3.9 42.0 1.0 C6 C:DIF305 4.0 48.0 0.8 C2 C:DIF305 4.0 57.6 0.8 CG2 C:ILE96 4.1 32.2 1.0 CB C:TYR7 4.1 34.6 1.0 CZ3 C:TRP156 4.2 25.2 1.0 C1 C:DIF305 4.5 50.5 0.8 CD2 C:TYR7 4.5 42.5 1.0 O D:HOH310 4.6 41.0 1.0 CZ C:TYR7 4.7 46.5 1.0 CE2 C:TRP156 4.8 39.3 1.0 CE2 C:TYR7 4.9 46.1 1.0 C10 C:DIF305 5.0 38.2 0.8

Chlorine binding site 3 out of 4 in the Structure of Human MR1-Diclofenac 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-Diclofenac in Complex with Human Mait A-F7 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:0.0 occ:1.00 CL2 A:DIF303 0.0 0.0 1.0 C2 A:DIF303 1.7 87.5 1.0 C1 A:DIF303 2.7 76.5 1.0 C3 A:DIF303 2.7 74.2 1.0 N1 A:DIF303 3.0 66.2 1.0 CZ A:TYR62 3.7 30.8 1.0 CE1 A:TYR62 3.8 31.6 1.0 OH A:TYR7 3.8 65.8 1.0 OH A:TYR62 3.9 30.8 1.0 C6 A:DIF303 4.0 71.8 1.0 C4 A:DIF303 4.0 74.6 1.0 C8 A:DIF303 4.0 57.7 1.0 CE2 A:TYR62 4.1 38.7 1.0 CE1 A:HIS58 4.2 44.3 1.0 CD1 A:TYR62 4.3 30.1 1.0 CZ2 A:TRP164 4.3 30.2 1.0 CZ A:TYR7 4.3 53.0 1.0 CH2 A:TRP164 4.4 26.7 1.0 CE2 A:TRP164 4.4 31.9 1.0 NZ A:LYS43 4.5 30.3 1.0 C5 A:DIF303 4.5 68.3 1.0 C9 A:DIF303 4.5 55.2 1.0 CZ3 A:TRP164 4.5 26.5 1.0 NE2 A:HIS58 4.6 36.8 1.0 CD2 A:TYR62 4.6 33.0 1.0 CD2 A:TRP164 4.6 26.9 1.0 CG A:TYR62 4.7 31.3 1.0 CE3 A:TRP164 4.7 29.4 1.0 CE2 A:TYR7 4.8 45.2 1.0 CE1 A:TYR7 4.9 45.8 1.0 CZ A:PHE168 4.9 26.6 1.0

Chlorine binding site 4 out of 4 in the Structure of Human MR1-Diclofenac 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 4 of Structure of Human MR1-Diclofenac in Complex with Human Mait A-F7 Tcr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:84.4 occ:1.00 CL4 A:DIF303 0.0 84.4 1.0 C4 A:DIF303 1.7 74.6 1.0 C5 A:DIF303 2.7 68.3 1.0 C3 A:DIF303 2.7 74.2 1.0 N1 A:DIF303 3.0 66.2 1.0 C8 A:DIF303 3.1 57.7 1.0 C9 A:DIF303 3.3 55.2 1.0 O A:HOH410 3.4 36.3 1.0 O2 A:DIF303 3.4 52.5 1.0 CG A:TYR7 3.6 31.8 1.0 CB A:TYR7 3.7 25.3 1.0 CD2 A:TYR7 3.8 36.2 1.0 NH2 A:ARG9 3.8 47.2 1.0 C7 A:DIF303 3.9 49.8 1.0 C6 A:DIF303 4.0 71.8 1.0 C2 A:DIF303 4.0 87.5 1.0 CG2 A:ILE96 4.1 23.2 1.0 CD1 A:TYR7 4.1 41.3 1.0 C14 A:DIF303 4.1 52.7 1.0 C10 A:DIF303 4.1 53.5 1.0 O B:HOH408 4.2 31.6 0.8 CE2 A:TYR7 4.4 45.2 1.0 C1 A:DIF303 4.5 76.5 1.0 C13 A:DIF303 4.5 51.4 1.0 C12 A:DIF303 4.6 47.5 1.0 CE1 A:TYR7 4.7 45.8 1.0 NH1 A:ARG94 4.7 26.1 1.0 C11 A:DIF303 4.7 51.7 1.0 CZ A:ARG9 4.8 39.6 1.0 CZ A:TYR7 4.8 53.0 1.0 O1 A:DIF303 4.8 53.1 1.0 CH2 A:TRP156 4.9 27.9 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