Chlorine in PDB 4p4v: Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk

The structure of Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk, PDB code: 4p4v was solved by R.K.Spencer, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.30 / 1.97
Space group	P 42 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.030, 62.030, 44.676, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.2

The structure of Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk also contains other interesting chemical elements:

Iodine

(I)

3 atoms

The binding sites of Chlorine atom in the Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk (pdb code 4p4v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk, PDB code: 4p4v:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:0.6 occ:1.00 H A:ORN9 2.6 61.1 1.0 HG2 A:LYS10 3.1 96.3 1.0 HE2 A:LYS10 3.5 90.8 1.0 N A:ORN9 3.6 50.9 1.0 HG3 A:LYS10 3.6 96.3 1.0 HA A:ORN9 3.8 57.4 1.0 CG A:LYS10 3.8 80.3 1.0 HE3 A:LYS10 3.8 90.8 1.0 C A:ORN9 3.8 49.8 1.0 O A:ORN9 3.9 65.3 1.0 CA A:ORN9 3.9 47.9 1.0 CE A:LYS10 4.0 75.7 1.0 H2 A:ORN9 4.2 61.1 1.0 N A:LYS10 4.3 44.6 1.0 CD A:LYS10 4.6 79.6 1.0 H A:LYS10 4.6 53.5 1.0 HA A:LYS10 4.9 59.8 1.0 CB A:LYS10 5.0 62.2 1.0 CA A:LYS10 5.0 49.8 1.0

Chlorine binding site 2 out of 3 in the Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:0.5 occ:1.00 H B:ORN9 2.5 49.6 1.0 HZ1 C:LYS10 3.3 0.7 1.0 N B:ORN9 3.5 41.4 1.0 C B:ORN9 3.7 42.4 1.0 O B:ORN9 3.8 45.9 1.0 HB3 B:LYS10 3.8 82.0 1.0 HZ2 C:LYS10 3.9 0.7 1.0 HA B:ORN9 3.9 51.5 1.0 CA B:ORN9 4.0 42.9 1.0 NZ C:LYS10 4.0 93.9 1.0 H2 B:ORN9 4.1 49.6 1.0 N B:LYS10 4.1 45.7 1.0 HZ3 C:LYS10 4.4 0.7 1.0 H B:LYS10 4.5 54.8 1.0 HA B:LYS10 4.5 68.5 1.0 CB B:LYS10 4.7 68.4 1.0 CA B:LYS10 4.7 57.0 1.0

Chlorine binding site 3 out of 3 in the Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hexamer Formed By A Macrocyclic Peptide Derived From Beta-2- Microglobulin (63-69) - (Orn)Yll(Phi)Yte(Orn)Kva(Maa)Avk within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl102 b:91.5 occ:1.00 HG2 C:ORN9 3.2 67.9 1.0 HG3 C:ORN9 3.4 67.9 1.0 N C:ORN9 3.5 43.2 1.0 CG C:ORN9 3.8 56.6 1.0 H2 C:ORN9 3.8 51.9 1.0 H C:ORN9 3.9 51.9 1.0 HA C:ORN9 4.1 51.9 1.0 CA C:ORN9 4.2 43.3 1.0 CB C:ORN9 4.5 50.1 1.0 HB2 C:ORN9 4.9 60.1 1.0 HD2 C:ORN9 5.0 54.5 1.0

R.K.Spencer, A.G.Kreutzer, P.J.Salveson, H.Li, J.S.Nowick. X-Ray Crystallographic Structures of Oligomers of Peptides Derived From Beta 2-Microglobulin. J.Am.Chem.Soc. 2015.
ISSN: ESSN 1520-5126
PubMed: 25915729
DOI: 10.1021/JACS.5B01673