Iodine in PDB 2esv: Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex

The structure of Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex, PDB code: 2esv was solved by H.L.Hoare, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.40 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	235.096, 41.462, 112.471, 90.00, 114.66, 90.00
R / Rfree (%)	21.4 / 29.2

The binding sites of Iodine atom in the Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex (pdb code 2esv). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex, PDB code: 2esv:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:I1005 b:30.6 occ:0.50 N B:GLY43 3.5 32.4 1.0 CB B:ALA79 3.7 33.5 1.0 O B:GLU77 3.8 39.7 1.0 N B:ALA79 4.0 34.5 1.0 N B:ASN42 4.1 30.9 1.0 C B:TYR78 4.1 35.6 1.0 CA B:GLY43 4.1 33.2 1.0 C B:ASN42 4.2 31.7 1.0 C B:GLU77 4.2 39.6 1.0 CA B:ASN42 4.3 30.8 1.0 CB B:LEU40 4.3 28.9 1.0 CA B:TYR78 4.4 36.1 1.0 N B:TYR78 4.4 37.6 1.0 CA B:ALA79 4.5 34.4 1.0 O B:LEU40 4.6 28.6 1.0 O B:TYR78 4.6 36.2 1.0 CB B:GLU77 4.6 41.3 1.0 C B:LEU40 4.7 29.3 1.0 C B:LYS41 4.8 30.2 1.0 CD1 B:LEU40 5.0 25.5 1.0

Iodine binding site 2 out of 5 in the Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:I1001 b:34.1 occ:0.50 NE2 D:GLN36 3.3 15.1 1.0 CD E:ARG37 3.7 25.5 1.0 CE1 E:PHE91 3.8 25.3 1.0 NH1 E:ARG37 3.9 33.6 1.0 CB D:SER39 4.0 29.1 1.0 CA D:SER39 4.0 28.5 1.0 CZ E:PHE91 4.0 24.6 1.0 CD D:GLN36 4.1 17.3 1.0 O D:SER39 4.1 27.2 1.0 OE1 D:GLN36 4.1 20.6 1.0 CG2 E:VAL89 4.3 24.5 1.0 CB E:VAL89 4.4 23.1 1.0 C D:SER39 4.4 27.5 1.0 OG D:SER39 4.5 34.1 1.0 CG E:ARG37 4.5 25.5 1.0 CB E:ARG37 4.6 23.4 1.0 NE E:ARG37 4.7 31.6 1.0 CG1 E:VAL89 4.7 23.4 1.0 CZ E:ARG37 4.7 33.1 1.0 CD1 E:PHE91 5.0 24.2 1.0

Iodine binding site 3 out of 5 in the Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex within 5.0Å range: probe atom residue distance (Å) B Occ E:I1002 b:44.4 occ:0.50 CG E:GLN183 3.6 31.4 1.0 N E:ARG190 3.7 21.4 1.0 CB E:GLN183 3.8 29.6 1.0 CG E:ARG190 3.9 19.1 1.0 CB E:ARG190 4.2 21.4 1.0 CA E:SER189 4.2 21.6 1.0 CD1 E:LEU186 4.4 15.3 1.0 C E:SER189 4.4 21.5 1.0 CA E:ARG190 4.5 21.1 1.0 OG E:SER189 4.6 20.5 1.0 N E:GLN183 4.7 30.2 1.0 NE E:ARG190 4.8 23.7 1.0 CB E:SER189 4.8 21.7 1.0 CD E:ARG190 4.8 23.4 1.0 CA E:GLN183 4.9 29.8 1.0

Iodine binding site 4 out of 5 in the Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex within 5.0Å range: probe atom residue distance (Å) B Occ E:I1003 b:46.6 occ:0.50 O E:THR5 3.7 24.0 1.0 CG2 E:THR5 3.7 25.2 1.0 C E:THR5 3.7 23.6 1.0 N E:ASP24 3.8 34.0 1.0 N E:GLN6 3.8 23.5 1.0 CB E:ASP24 3.8 34.4 1.0 C E:GLN6 3.9 25.0 1.0 N E:PHE7 3.9 25.2 1.0 CA E:GLN6 3.9 24.2 1.0 CB E:THR5 3.9 23.7 1.0 CB E:PHE7 4.0 27.5 1.0 NE E:ARG22 4.1 37.1 1.0 O E:ARG22 4.2 35.2 1.0 C E:CYS23 4.3 33.6 1.0 CA E:CYS23 4.4 34.0 1.0 C E:ARG22 4.4 35.1 1.0 O E:GLN6 4.4 26.4 1.0 CA E:ASP24 4.5 34.3 1.0 CD E:ARG22 4.5 37.2 1.0 CA E:THR5 4.5 23.7 1.0 N E:CYS23 4.6 35.1 1.0 CA E:PHE7 4.6 26.8 1.0 CG E:ARG22 4.7 35.2 1.0 CB E:ARG22 4.7 35.7 1.0

Iodine binding site 5 out of 5 in the Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Structure of the Hla-E-Vmaprtlil/KK50.4 Tcr Complex within 5.0Å range: probe atom residue distance (Å) B Occ E:I1004 b:60.8 occ:0.50 NE2 E:GLN228 3.1 45.5 1.0 NH1 E:ARG230 3.6 35.4 1.0 CG E:GLN228 3.7 47.0 1.0 CD E:ARG230 3.7 41.9 1.0 CB E:GLN228 3.8 46.1 1.0 CD E:GLN228 3.9 47.5 1.0 CG E:ARG230 4.0 45.0 1.0 O E:LYS121 4.3 25.9 1.0 CG E:LYS121 4.3 33.3 1.0 CB E:LYS121 4.4 27.0 1.0 CZ2 E:TRP226 4.5 42.6 1.0 CZ E:ARG230 4.5 37.6 1.0 NE E:ARG230 4.5 42.6 1.0 CH2 E:TRP226 4.7 42.3 1.0 CA E:LYS121 4.7 26.6 1.0 CD E:LYS121 4.9 37.4 1.0 C E:LYS121 5.0 26.2 1.0

H.L.Hoare, L.C.Sullivan, G.Pietra, C.S.Clements, E.J.Lee, L.K.Ely, T.Beddoe, M.Falco, L.Kjer-Nielsen, H.H.Reid, J.Mccluskey, L.Moretta, J.Rossjohn, A.G.Brooks. Structural Basis For A Major Histocompatibility Complex Class Ib-Restricted T Cell Response Nat.Immunol. V. 7 256 2006.
ISSN: ISSN 1529-2908
PubMed: 16474394
DOI: 10.1038/NI1312