Chlorine in PDB 4ai0: FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 9 Min of Soaking

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 9 Min of Soaking, PDB code: 4ai0 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, 62.690, 105.650, 90.00, 90.00, 90.00
R / Rfree (%)	17.646 / 21.78

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 9 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 9 Min of Soaking (pdb code 4ai0). 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 9 Min of Soaking, PDB code: 4ai0:
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 9 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 9 Min of Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1283 b:8.4 occ:1.00 OH A:TYR102 3.0 7.3 1.0 N A:GLY109 3.2 6.4 1.0 N A:GLY111 3.3 6.5 1.0 O A:CYS107 3.6 5.0 1.0 CA A:GLY111 3.7 6.8 1.0 CA A:LYS108 3.8 6.2 0.4 CA A:LYS108 3.9 5.2 0.2 CA A:LYS108 3.9 6.0 0.4 CZ A:TYR102 3.9 6.3 1.0 N A:MET110 3.9 5.4 1.0 CE1 A:TYR102 3.9 5.8 1.0 C A:LYS108 4.0 6.0 1.0 CD A:LYS108 4.0 7.0 0.4 CA A:GLY109 4.1 6.5 1.0 C A:CYS107 4.3 5.6 1.0 C A:GLY109 4.4 6.6 1.0 N A:LYS108 4.5 5.5 1.0 C A:MET110 4.5 6.9 1.0 C A:GLY111 4.6 6.8 1.0 O A:GLY111 4.6 6.0 1.0 CG A:LYS108 4.7 7.8 0.4 CA A:MET110 4.8 6.7 1.0 CB A:LYS108 4.8 6.5 0.4 CD A:LYS108 4.8 2.0 0.2 O A:HOH2168 5.0 25.8 1.0

Chlorine binding site 2 out of 2 in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 9 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 9 Min of Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1284 b:16.5 occ:1.00 O A:HOH2135 3.0 10.7 1.0 O A:HOH2085 3.3 25.9 1.0 O A:HOH2149 3.3 38.1 1.0 N A:PRO95 3.4 7.4 1.0 C A:PHE94 3.7 6.7 1.0 CB A:PRO86 3.7 7.6 1.0 CD A:PRO95 3.8 7.8 1.0 CA A:PRO86 3.8 6.0 1.0 CA A:PRO95 3.8 6.7 1.0 CG A:PRO86 3.9 8.1 1.0 CB A:PRO95 4.0 7.0 1.0 CA A:PHE94 4.1 8.1 1.0 CG2 A:THR93 4.2 9.2 1.0 O A:PHE94 4.2 7.0 1.0 N A:PRO86 4.3 6.9 1.0 CG A:PRO95 4.3 9.6 1.0 N A:PHE94 4.4 8.9 1.0 O A:HOH2187 4.4 34.5 1.0 O A:THR93 4.4 9.5 1.0 C A:THR93 4.5 9.8 1.0 CD A:PRO86 4.6 6.8 1.0 O A:HOH2133 5.0 6.5 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