Iodine in PDB 3kxf: Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER

The structure of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER, PDB code: 3kxf was solved by J.K.Archbold, F.E.Tynan, S.Gras, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.00 / 3.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.690, 207.077, 123.512, 90.00, 90.19, 90.00
R / Rfree (%)	21.3 / 29.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER (pdb code 3kxf). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 24 binding sites of Iodine where determined in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER, PDB code: 3kxf:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ A:I277 b:31.9 occ:1.00 CG A:PRO43 3.7 26.5 1.0 CG A:LYS68 4.0 18.0 1.0 CB A:PRO43 4.1 25.6 1.0 CB A:SER38 4.2 22.6 1.0 CZ A:PHE36 4.3 16.8 1.0 OG1 A:THR71 4.4 23.9 1.0 CE A:LYS68 4.5 23.0 1.0 CA A:LYS68 4.6 15.7 1.0 CA A:SER38 4.6 23.2 1.0 CD A:LYS68 4.6 21.1 1.0 NE2 A:GLN72 4.6 34.6 1.0 CD A:PRO43 4.6 26.8 1.0 CB A:LYS68 4.6 15.6 1.0 CB A:THR71 4.6 22.4 1.0 CG2 A:THR71 4.7 20.0 1.0 O A:SER38 4.8 23.8 1.0

Iodine binding site 2 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ A:I278 b:14.8 occ:1.00 OG1 A:THR178 3.6 27.7 1.0 NE1 A:TRP51 3.7 21.5 1.0 CD1 A:TRP51 3.9 22.6 1.0 CB A:THR178 3.9 27.9 1.0 CD A:ARG239 4.0 20.2 1.0 CD A:PRO50 4.1 26.8 1.0 CG2 A:THR178 4.1 27.0 1.0 NE A:ARG239 4.3 19.7 1.0 CG2 A:THR31 4.3 17.6 1.0 CB A:ALA49 4.6 25.6 1.0 CZ A:ARG239 4.7 19.7 1.0 NH1 A:ARG239 4.8 18.7 1.0 CG A:PRO50 4.9 26.4 1.0

Iodine binding site 3 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ A:I279 b:21.0 occ:1.00 NH1 A:ARG62 3.4 24.5 1.0 CD A:ARG62 3.8 20.2 1.0 CA A:TYR59 3.9 24.2 1.0 N A:TYR59 4.2 25.1 1.0 CB A:TYR59 4.2 24.0 1.0 CZ2 A:TRP167 4.2 21.1 1.0 CD1 A:TYR59 4.4 24.5 1.0 CZ A:ARG62 4.4 22.9 1.0 C A:GLU58 4.5 25.8 1.0 CH2 A:TRP167 4.5 21.7 1.0 O A:GLU58 4.5 25.9 1.0 NE A:ARG62 4.5 22.6 1.0 CB A:ARG62 4.8 20.6 1.0 CG A:TYR59 4.8 24.2 1.0 CG A:ARG62 4.9 18.8 1.0 CB A:GLU58 4.9 26.1 1.0

Iodine binding site 4 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ B:I100 b:74.8 occ:1.00 N B:GLY43 3.3 24.2 1.0 O B:GLU77 3.6 25.3 1.0 N B:ASN42 3.8 21.6 1.0 C B:TYR78 3.8 23.1 1.0 CB B:ALA79 3.9 23.7 1.0 O B:LEU40 3.9 19.9 1.0 N B:ALA79 3.9 23.0 1.0 CA B:TYR78 4.0 23.7 1.0 C B:GLU77 4.0 24.9 1.0 CA B:GLY43 4.0 26.2 1.0 CA B:ASN42 4.0 22.3 1.0 C B:ASN42 4.0 22.8 1.0 N B:TYR78 4.1 24.4 1.0 CB B:LEU40 4.1 20.0 1.0 C B:LEU40 4.3 20.4 1.0 O B:TYR78 4.3 22.7 1.0 C B:LYS41 4.5 20.8 1.0 CA B:ALA79 4.5 23.5 1.0 CB B:GLU77 4.6 25.1 1.0 N B:LYS41 4.7 20.5 1.0 CA B:LYS41 4.8 20.4 1.0 CA B:LEU40 4.9 20.4 1.0 CA B:GLU77 4.9 25.1 1.0

Iodine binding site 5 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ C:I277 b:13.5 occ:1.00 CD C:ARG62 3.7 18.4 1.0 NH1 C:ARG62 3.8 17.5 1.0 CA C:TYR59 3.9 17.9 1.0 CZ2 C:TRP167 4.2 13.2 1.0 CD1 C:TYR59 4.3 12.2 1.0 N C:TYR59 4.3 19.4 1.0 CB C:TYR59 4.3 16.5 1.0 CH2 C:TRP167 4.3 13.8 1.0 O C:GLU58 4.5 22.3 1.0 C C:GLU58 4.5 21.3 1.0 CB C:ARG62 4.6 18.8 1.0 NE C:ARG62 4.7 18.3 1.0 CZ C:ARG62 4.7 19.8 1.0 CG C:TYR59 4.8 14.3 1.0 CG C:ARG62 4.8 18.5 1.0 CB C:GLU58 5.0 23.8 1.0

Iodine binding site 6 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ C:I278 b:39.7 occ:1.00 CG C:LYS68 3.8 14.7 1.0 CG C:PRO43 3.9 32.5 1.0 CG2 C:THR71 3.9 18.9 1.0 OG1 C:THR71 4.3 23.6 1.0 CB C:THR71 4.3 22.1 1.0 CB C:PRO43 4.3 32.3 1.0 CZ C:PHE36 4.4 21.6 1.0 NE2 C:GLN72 4.4 28.1 1.0 CE C:LYS68 4.5 22.4 1.0 CB C:LYS68 4.5 12.6 1.0 CD C:LYS68 4.5 19.0 1.0 CA C:LYS68 4.5 12.9 1.0 CD C:PRO43 4.6 33.2 1.0 CB C:SER38 4.7 24.0 1.0 CA C:SER38 4.9 24.3 1.0 CE1 C:PHE36 5.0 20.8 1.0

Iodine binding site 7 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ C:I279 b:0.8 occ:1.00 CZ C:PHE8 4.0 15.4 1.0 CE1 C:PHE8 4.0 14.6 1.0 O C:ASP29 4.0 18.4 1.0 CG C:TYR27 4.1 16.5 1.0 CD2 C:TYR27 4.2 18.0 1.0 CD1 C:TYR27 4.4 15.1 1.0 CB C:TYR27 4.5 16.4 1.0 CE2 C:TYR27 4.5 17.9 1.0 OD1 C:ASP30 4.6 22.0 1.0 CE1 C:TYR27 4.7 15.4 1.0 CZ C:TYR27 4.8 17.0 1.0 OH F:TYR63 4.8 22.8 1.0

Iodine binding site 8 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ C:I280 b:15.2 occ:1.00 CA I:GLY16 3.7 26.5 1.0 C I:GLY16 3.8 25.6 1.0 OG1 C:THR178 3.8 20.9 1.0 NE1 C:TRP51 3.9 15.4 1.0 CD C:ARG239 3.9 19.8 1.0 CD1 C:TRP51 4.1 15.2 1.0 O I:GLY16 4.1 26.0 1.0 N I:ARG17 4.2 24.4 1.0 CB C:THR178 4.2 20.7 1.0 CG2 C:THR31 4.2 12.2 1.0 NE C:ARG239 4.2 19.9 1.0 CD C:PRO50 4.4 18.0 1.0 CG2 C:THR178 4.5 19.9 1.0 CZ C:ARG239 4.6 19.0 1.0 CB I:ARG17 4.6 21.9 1.0 CB C:ALA49 4.6 17.7 1.0 NH1 C:ARG239 4.7 20.6 1.0 CG C:PRO50 4.9 17.0 1.0

Iodine binding site 9 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ D:I205 b:89.7 occ:1.00 NE2 D:GLN145 3.8 24.3 1.0 N D:SER144 3.9 27.8 1.0 CB D:ASP143 3.9 28.6 1.0 CG D:GLN145 4.1 26.9 1.0 CB D:SER144 4.4 26.1 1.0 OD1 D:ASN115 4.4 29.3 1.0 N D:ILE116 4.4 30.5 1.0 O D:PRO114 4.4 28.2 1.0 CD D:GLN145 4.5 26.6 1.0 CG D:ASP143 4.5 33.1 1.0 CA D:ASN115 4.5 29.2 1.0 CA D:SER144 4.5 26.8 1.0 CG2 D:VAL13 4.5 17.8 1.0 C D:ASN115 4.7 29.8 1.0 C D:ASP143 4.7 27.8 1.0 CA D:ASP143 4.7 27.9 1.0 N D:GLN145 4.8 27.2 1.0 C D:SER144 4.9 26.7 1.0 OG D:SER144 4.9 24.0 1.0 OD1 D:ASP143 4.9 35.5 1.0 CG1 D:VAL13 4.9 19.3 1.0 O D:ILE116 5.0 31.3 1.0 CG D:ASN115 5.0 29.8 1.0

Iodine binding site 10 out of 24 in the Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of SB27 Tcr in Complex with the 'Restriction Triad' Mutant Hla-B*3508-13MER within 5.0Å range: probe atom residue distance (Å) B Occ E:I244 b:50.5 occ:1.00 CD E:ARG226 3.6 26.7 1.0 NH1 E:ARG226 3.8 18.0 1.0 CG E:ARG226 4.0 27.5 1.0 CB E:LYS117 4.2 24.3 1.0 O E:LYS117 4.4 23.2 1.0 OE1 E:GLN224 4.5 30.7 1.0 NE E:ARG226 4.6 25.7 1.0 CD E:GLN224 4.6 30.5 1.0 CZ E:ARG226 4.6 23.4 1.0 CD E:LYS117 4.6 30.3 1.0 CA E:LYS117 4.8 23.5 1.0 CB E:GLN224 4.9 29.7 1.0 NE2 E:GLN224 5.0 30.4 1.0 CZ E:PHE120 5.0 22.3 1.0 CG E:GLN224 5.0 30.5 1.0

S.R.Burrows, Z.Chen, J.K.Archbold, F.E.Tynan, T.Beddoe, L.Kjer-Nielsen, J.J.Miles, R.Khanna, D.J.Moss, Y.C.Liu, S.Gras, L.Kostenko, R.M.Brennan, C.S.Clements, A.G.Brooks, A.W.Purcell, J.Mccluskey, J.Rossjohn. Hard Wiring of T Cell Receptor Specificity For the Major Histocompatibility Complex Is Underpinned By Tcr Adaptability Proc.Natl.Acad.Sci.Usa V. 107 10608 2010.
ISSN: ISSN 0027-8424
PubMed: 20483993
DOI: 10.1073/PNAS.1004926107