Chlorine in PDB 4ai1: FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 19 Min of Soaking

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 19 Min of Soaking, PDB code: 4ai1 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)	40.58 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.170, 62.660, 105.640, 90.00, 90.00, 90.00
R / Rfree (%)	17.238 / 21.02

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 19 Min of Soaking also contains other interesting chemical elements:

Gadolinium

(Gd)

12 atoms

The binding sites of Chlorine atom in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 19 Min of Soaking (pdb code 4ai1). 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 19 Min of Soaking, PDB code: 4ai1:
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 19 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 19 Min of Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1284 b:9.4 occ:1.00 OH A:TYR102 3.0 7.7 1.0 N A:GLY109 3.2 7.8 1.0 N A:GLY111 3.3 6.2 1.0 O A:CYS107 3.6 4.6 1.0 CA A:GLY111 3.7 6.2 1.0 CA A:LYS108 3.8 6.9 0.4 CA A:LYS108 3.8 6.9 0.4 CA A:LYS108 3.8 6.0 0.2 CZ A:TYR102 3.9 5.3 1.0 N A:MET110 3.9 5.8 1.0 CE1 A:TYR102 3.9 4.6 1.0 C A:LYS108 4.0 6.7 1.0 CD A:LYS108 4.1 7.8 0.4 CA A:GLY109 4.1 6.9 1.0 C A:CYS107 4.3 5.9 1.0 C A:GLY109 4.4 8.1 1.0 N A:LYS108 4.5 5.6 1.0 C A:MET110 4.5 7.3 1.0 C A:GLY111 4.6 6.6 1.0 CG A:LYS108 4.7 8.8 0.4 O A:GLY111 4.7 5.8 1.0 CA A:MET110 4.8 7.3 1.0 CB A:LYS108 4.8 7.1 0.4 CD A:LYS108 4.8 2.0 0.2 O A:HOH2181 4.9 23.4 1.0

Chlorine binding site 2 out of 2 in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 19 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 19 Min of Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1285 b:10.6 occ:0.70 O A:HOH2144 3.1 13.6 1.0 O A:HOH2096 3.2 30.0 1.0 O A:HOH2157 3.3 39.0 1.0 N A:PRO95 3.4 8.2 1.0 C A:PHE94 3.7 7.0 1.0 CD A:PRO95 3.7 8.8 1.0 CB A:PRO86 3.7 8.1 1.0 CA A:PRO86 3.8 6.4 1.0 CA A:PRO95 3.8 7.3 1.0 CG A:PRO86 4.0 8.2 1.0 CB A:PRO95 4.0 7.9 1.0 CA A:PHE94 4.1 8.8 1.0 CG2 A:THR93 4.2 9.4 1.0 O A:PHE94 4.2 9.0 1.0 CG A:PRO95 4.3 9.2 1.0 N A:PHE94 4.3 8.0 1.0 N A:PRO86 4.4 7.3 1.0 O A:THR93 4.4 10.6 1.0 O A:HOH2200 4.5 36.1 1.0 C A:THR93 4.5 10.2 1.0 CD A:PRO86 4.7 6.8 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