Chlorine in PDB 4ai3: 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: 4ai3 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 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.080, 64.190, 104.720, 90.00, 90.00, 90.00
R / Rfree (%)	16.618 / 22.23

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 4ai3). 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: 4ai3:
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:8.5 occ:1.00 OH A:TYR102 3.1 4.9 1.0 O A:HOH2173 3.2 19.6 1.0 N A:GLY109 3.2 4.8 1.0 N A:GLY111 3.4 5.8 1.0 O A:CYS107 3.6 4.0 1.0 CA A:LYS108 3.7 4.7 0.3 CA A:GLY111 3.7 5.8 1.0 CA A:LYS108 3.7 4.5 0.3 CA A:LYS108 3.8 4.0 0.3 CE2 A:TYR102 3.8 4.4 1.0 CZ A:TYR102 3.9 3.6 1.0 N A:MET110 3.9 4.4 1.0 C A:LYS108 3.9 4.3 1.0 CA A:GLY109 4.2 4.6 1.0 CD A:LYS108 4.3 8.8 0.3 C A:CYS107 4.3 4.5 1.0 CD A:LYS108 4.4 6.9 0.3 C A:GLY109 4.4 6.0 1.0 N A:LYS108 4.4 3.6 1.0 C A:MET110 4.5 5.6 1.0 CG A:LYS108 4.6 6.0 0.3 C A:GLY111 4.6 5.3 1.0 O A:GLY111 4.7 4.9 1.0 CB A:LYS108 4.8 4.7 0.3 CA A:MET110 4.8 5.5 1.0 CB A:LYS108 4.9 4.3 0.3 CD A:LYS108 4.9 2.0 0.3 O A:HOH2172 5.0 21.4 1.0 CG A:LYS108 5.0 4.8 0.3 CB A:LYS108 5.0 3.5 0.3

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:19.4 occ:1.00 O A:HOH2144 3.1 8.8 1.0 O A:HOH2092 3.1 32.2 1.0 N A:PRO95 3.5 7.8 1.0 CB A:PRO86 3.6 6.7 1.0 CD A:PRO95 3.8 7.9 1.0 C A:PHE94 3.8 7.8 1.0 CA A:PRO86 3.8 5.8 1.0 CG A:PRO86 3.9 6.6 1.0 CA A:PRO95 3.9 7.3 1.0 CG2 A:THR93 4.1 13.0 1.0 CB A:PRO95 4.1 7.7 1.0 CA A:PHE94 4.2 8.4 1.0 O A:PHE94 4.3 8.5 1.0 N A:PRO86 4.3 5.8 1.0 O A:THR93 4.4 8.1 1.0 O A:HOH2189 4.5 28.6 1.0 N A:PHE94 4.5 8.4 1.0 CG A:PRO95 4.5 8.3 1.0 C A:THR93 4.6 9.3 1.0 CD A:PRO86 4.7 7.0 1.0 O A:HOH2143 4.9 6.4 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