Chlorine in PDB 3rew: Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2

The structure of Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2, PDB code: 3rew was solved by A.Wood, F.Mohammed, M.Salim, A.Tranter, A.B.Rickinson, P.A.H.Moss, H.J.Stauss, N.M.Steven, B.E.Willcox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.11 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.750, 141.440, 141.670, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 23.9

The structure of Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2 also contains other interesting chemical elements:

Iodine

(I)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2 (pdb code 3rew). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2, PDB code: 3rew:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:22.9 occ:1.00 CD2 B:HIS13 3.5 28.8 1.0 NE2 B:HIS13 3.6 28.7 1.0 CD1 B:PHE22 3.7 20.6 1.0 CE1 B:PHE22 3.8 24.8 1.0 CA B:ASN21 4.1 22.0 1.0 O B:HOH117 4.2 23.0 1.0 O B:SER20 4.3 24.1 1.0 C B:ASN21 4.5 21.8 1.0 N B:ASN21 4.5 23.3 1.0 CD B:ARG12 4.6 20.7 1.0 NH1 B:ARG12 4.7 21.5 1.0 C B:SER20 4.7 24.3 1.0 N B:PHE22 4.8 20.1 1.0 CG B:HIS13 4.8 27.5 1.0 O B:ASN21 4.9 22.5 1.0 CE1 B:HIS13 5.0 31.0 1.0 OG B:SER20 5.0 32.9 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl277 b:38.1 occ:1.00 OXT F:VAL9 2.7 10.8 1.0 O D:HOH343 2.8 29.1 1.0 NZ D:LYS146 3.0 21.9 1.0 OH D:TYR84 3.5 14.5 1.0 C F:VAL9 3.6 12.9 1.0 O F:VAL9 3.8 12.6 1.0 CE D:LYS146 3.9 21.5 1.0 CG2 D:THR80 3.9 9.9 1.0 CD D:LYS146 4.0 19.1 1.0 O D:HOH283 4.1 8.9 1.0 O D:HOH356 4.4 44.5 1.0 OG1 D:THR80 4.5 10.1 1.0 CZ D:TYR84 4.6 14.1 1.0 O D:HOH280 4.8 25.9 1.0 CB D:THR80 4.8 10.4 1.0 O F:MET8 4.9 11.7 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl278 b:30.7 occ:1.00 OG1 D:THR178 3.2 29.6 1.0 O D:HOH365 3.3 25.4 1.0 CD1 D:TRP51 3.6 24.6 1.0 CB D:THR178 3.7 26.0 1.0 CB D:TRP51 3.8 24.0 1.0 N D:THR178 4.0 27.3 1.0 CA D:GLY175 4.0 20.0 1.0 CG D:TRP51 4.1 24.3 1.0 O D:GLY175 4.1 21.2 1.0 O D:HOH293 4.1 41.9 1.0 C D:GLY175 4.3 20.9 1.0 CB D:GLU177 4.3 28.9 1.0 N D:TRP51 4.4 24.5 1.0 CA D:TRP51 4.5 24.4 1.0 CA D:THR178 4.5 26.5 1.0 O D:ASN174 4.6 18.8 1.0 N D:GLU177 4.7 26.1 1.0 CB D:PRO50 4.7 26.1 1.0 C D:GLU177 4.7 28.0 1.0 NE1 D:TRP51 4.8 24.7 1.0 CA D:GLU177 4.8 28.3 1.0 CG2 D:THR178 4.9 28.7 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl101 b:31.0 occ:1.00 NE E:ARG45 3.0 43.6 1.0 CZ E:ARG45 3.3 44.0 1.0 NH2 E:ARG81 3.4 7.2 1.0 NH2 E:ARG45 3.4 45.8 1.0 CD E:ARG45 3.8 40.1 1.0 NH1 E:ARG45 4.2 43.2 1.0 OD2 E:ASP38 4.3 35.1 1.0 CG E:ARG45 4.4 34.5 1.0 OD1 E:ASP38 4.7 28.2 1.0 CZ E:ARG81 4.7 21.3 1.0 CB E:ARG45 4.8 30.5 1.0 CG E:ASP38 4.8 27.4 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of An LMP2A-Derived Peptide Bound to Human Class I Mhc Hla-A2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl102 b:36.8 occ:1.00 OG E:SER57 2.7 13.1 1.0 O E:HOH208 2.7 27.9 1.0 OG E:SER61 2.9 14.1 1.0 N E:GLY29 3.1 13.2 1.0 O E:SER61 3.4 11.6 1.0 O E:PHE62 3.4 13.7 1.0 CA E:GLY29 3.5 13.7 1.0 CB E:SER57 3.7 12.1 1.0 C E:SER61 3.8 11.9 1.0 CB E:SER61 4.0 10.4 1.0 C E:PHE62 4.0 13.0 1.0 CB E:SER28 4.1 13.5 1.0 CD2 E:TYR63 4.2 16.1 1.0 C E:SER28 4.2 13.6 1.0 CB E:TYR63 4.2 13.9 1.0 N E:PHE62 4.3 11.7 1.0 CA E:SER28 4.4 12.9 1.0 CA E:SER61 4.4 12.1 1.0 N E:SER57 4.5 12.6 1.0 N E:TYR63 4.6 13.8 1.0 CA E:PHE62 4.6 12.2 1.0 CG E:TYR63 4.7 16.7 1.0 C E:GLY29 4.7 14.6 1.0 OD1 E:ASP59 4.7 18.3 1.0 O E:HOH294 4.7 29.1 1.0 CA E:SER57 4.8 13.4 1.0 NZ E:LYS6 4.8 32.8 1.0 CA E:TYR63 4.9 13.4 1.0 OG E:SER28 4.9 14.5 1.0 N E:PHE30 5.0 13.8 1.0 OE2 D:GLU232 5.0 36.8 1.0

A.A.Simpson, F.Mohammed, M.Salim, A.Tranter, A.B.Rickinson, H.J.Stauss, P.A.Moss, N.M.Steven, B.E.Willcox. Structural and Energetic Evidence For Highly Peptide-Specific Tumor Antigen Targeting Via Allo-Mhc Restriction. Proc.Natl.Acad.Sci.Usa V. 108 21176 2011.
ISSN: ISSN 0027-8424
PubMed: 22160697
DOI: 10.1073/PNAS.1108422109