Chlorine in PDB 4ahz: FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking, PDB code: 4ahz was solved by M.Veelders, L.-O.Essen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.17 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.090, 63.160, 105.420, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.8

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking also contains other interesting chemical elements:

Gadolinium

(Gd)

11 atoms

The binding sites of Chlorine atom in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking (pdb code 4ahz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking, PDB code: 4ahz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1283 b:16.6 occ:1.00 OH A:TYR102 3.0 15.1 1.0 N A:GLY109 3.2 13.2 1.0 N A:GLY111 3.3 12.9 1.0 O A:CYS107 3.6 13.3 1.0 CA A:GLY111 3.7 13.2 1.0 CA A:LYS108 3.8 13.4 0.4 CA A:LYS108 3.8 13.2 0.4 CZ A:TYR102 3.9 13.9 1.0 CA A:LYS108 3.9 12.8 0.2 CE1 A:TYR102 3.9 14.4 1.0 N A:MET110 3.9 11.9 1.0 C A:LYS108 4.0 13.1 1.0 CA A:GLY109 4.1 12.8 1.0 C A:CYS107 4.3 12.8 1.0 C A:GLY109 4.4 13.0 1.0 N A:LYS108 4.5 12.8 1.0 CD A:LYS108 4.5 12.7 0.4 C A:MET110 4.5 12.9 1.0 C A:GLY111 4.6 13.2 1.0 CG A:LYS108 4.7 14.1 0.4 O A:GLY111 4.7 13.2 1.0 CA A:MET110 4.8 12.7 1.0 CB A:LYS108 4.9 13.5 0.4 CD A:LYS108 4.9 7.3 0.2 O A:HOH2131 5.0 28.2 1.0 CB A:LYS108 5.0 13.2 0.4 CD A:LYS108 5.0 14.4 0.4

Chlorine binding site 2 out of 2 in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 60 Min of Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1284 b:27.6 occ:1.00 O A:HOH2106 3.2 18.6 1.0 O A:HOH2066 3.2 39.3 1.0 N A:PRO95 3.5 15.4 1.0 CD A:PRO95 3.7 15.4 1.0 CB A:PRO86 3.7 13.9 1.0 C A:PHE94 3.7 15.1 1.0 CG A:PRO86 3.8 14.3 1.0 CA A:PRO86 3.8 13.2 1.0 CA A:PRO95 3.9 14.6 1.0 CB A:PRO95 4.1 14.8 1.0 CA A:PHE94 4.2 15.9 1.0 O A:PHE94 4.2 15.2 1.0 N A:PRO86 4.3 12.9 1.0 CG2 A:THR93 4.3 17.3 1.0 N A:PHE94 4.4 15.9 1.0 CG A:PRO95 4.5 15.8 1.0 O A:HOH2149 4.5 37.8 1.0 O A:THR93 4.5 16.5 1.0 CD A:PRO86 4.6 12.7 1.0 C A:THR93 4.6 17.2 1.0 O A:HOH2104 5.0 14.4 1.0

M.Veelders, L.-O.Essen. Complex Gadolinium-Oxo Clusters Formed Along Concave Protein Surfaces. Chembiochem V. 13 2187 2012.
ISSN: ISSN 1439-4227
PubMed: 22936626
DOI: 10.1002/CBIC.201200441