Chlorine in PDB 4u6x: Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide

The structure of Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide, PDB code: 4u6x was solved by S.Gras, E.Chabrol, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.53 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.043, 79.063, 54.903, 90.00, 111.11, 90.00
R / Rfree (%)	16.3 / 20.2

The structure of Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide (pdb code 4u6x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide, PDB code: 4u6x:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide


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 Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:35.5 occ:1.00 NH2 A:ARG181 3.6 32.3 1.0 CG2 A:THR178 4.0 20.5 1.0 CZ A:ARG181 4.6 35.5 1.0 NH1 A:ARG181 4.6 36.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide


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 Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:55.2 occ:1.00 N A:GLU128 3.3 18.1 1.0 NZ A:LYS127 3.6 36.6 0.4 CB A:LYS127 3.7 19.9 0.6 CB A:LYS127 3.8 20.0 0.4 O A:HOH640 3.8 43.9 1.0 CA A:LYS127 3.9 15.2 0.6 CA A:LYS127 3.9 15.3 0.4 CB A:GLU128 3.9 26.1 1.0 CG A:LYS127 4.0 26.5 0.4 CG A:LYS127 4.0 26.6 0.6 O A:HOH491 4.1 27.3 1.0 C A:LYS127 4.1 17.4 0.4 C A:LYS127 4.1 17.4 0.6 O A:HOH623 4.2 37.4 1.0 CA A:GLU128 4.3 18.7 1.0 CD A:LYS127 4.4 30.9 0.6 CD A:LYS127 4.7 30.8 0.4 CE A:LYS127 4.7 34.8 0.4 OE1 A:GLU128 4.8 57.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide


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 Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:49.9 occ:1.00 OG A:SER105 2.9 23.4 1.0 N A:SER105 3.2 14.5 1.0 CB A:SER105 3.6 20.2 1.0 CA A:SER105 4.0 15.1 1.0 CA A:GLY104 4.0 17.0 1.0 C A:GLY104 4.1 17.2 1.0 N A:SER2 4.2 23.9 1.0 CB A:SER2 4.3 22.3 1.0 C A:GLY1 4.5 25.0 1.0 CA A:SER2 4.6 20.8 1.0 CA A:GLY1 4.8 31.8 1.0 CD2 A:LEU110 4.9 23.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide


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 Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:57.6 occ:1.00 O A:HOH605 3.7 33.6 1.0 O A:HOH559 3.8 22.8 1.0 O A:HOH665 3.9 45.1 1.0 OH B:TYR67 4.0 30.6 1.0 CB B:SER52 4.0 15.1 1.0 CE1 B:TYR67 4.1 22.4 1.0 CA B:SER52 4.2 15.4 1.0 O A:HOH650 4.3 36.9 1.0 CZ B:TYR67 4.4 29.7 1.0 NH2 A:ARG48 4.6 37.0 1.0 N B:SER52 4.8 15.1 1.0 O A:GLY237 4.8 16.2 1.0 O A:HOH614 4.9 36.1 1.0

C.Hassan, E.Chabrol, L.Jahn, M.G.D.Kester, A.H.De Ru, J.W.Drijfhout, J.Rossjohn, J.H.F.Falkenburg, M.H.M.Heemskerk, S.Gras, P.A.Van Veelen. Naturally Processed Non-Canonical Hla-A*02:01 Presented Peptides J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.607028