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Chlorine in PDB 4ai2: FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 41 Min of Soaking

Protein crystallography data

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 41 Min of Soaking, PDB code: 4ai2 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 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.120, 63.440, 105.110, 90.00, 90.00, 90.00
R / Rfree (%) 15.916 / 19.494

Other elements in 4ai2:

The structure of FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 41 Min of Soaking also contains other interesting chemical elements:

Gadolinium (Gd) 11 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 41 Min of Soaking (pdb code 4ai2). 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 41 Min of Soaking, PDB code: 4ai2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4ai2

Go back to Chlorine Binding Sites List in 4ai2
Chlorine binding site 1 out of 2 in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 41 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 41 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 3.1 7.2 1.0
N A:GLY109 3.2 5.7 1.0
N A:GLY111 3.3 5.2 1.0
O A:CYS107 3.6 4.8 1.0
CA A:LYS108 3.7 6.2 0.4
CA A:GLY111 3.7 4.7 1.0
CA A:LYS108 3.8 5.8 0.4
CA A:LYS108 3.8 4.6 0.2
CZ A:TYR102 3.9 8.7 1.0
CE1 A:TYR102 3.9 8.0 1.0
N A:MET110 3.9 4.9 1.0
C A:LYS108 3.9 5.9 1.0
CA A:GLY109 4.1 5.1 1.0
CG A:LYS108 4.3 10.4 0.4
C A:CYS107 4.3 4.4 1.0
C A:GLY109 4.4 6.2 1.0
N A:LYS108 4.4 4.8 1.0
C A:MET110 4.5 5.4 1.0
CB A:LYS108 4.6 7.0 0.4
C A:GLY111 4.6 6.4 1.0
O A:GLY111 4.7 5.2 1.0
CA A:MET110 4.8 5.4 1.0
CE A:LYS108 4.8 11.7 0.4
CD A:LYS108 4.8 15.1 0.4
O A:HOH2203 4.9 21.1 1.0
CD A:LYS108 4.9 2.0 0.2
CB A:LYS108 5.0 3.6 0.2
CB A:LYS108 5.0 5.1 0.4
CG A:LYS108 5.0 9.3 0.4

Chlorine binding site 2 out of 2 in 4ai2

Go back to Chlorine Binding Sites List in 4ai2
Chlorine binding site 2 out of 2 in the FLO5A Showing A Heptanuclear Gadolinium Cluster on Its Surface After 41 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 41 Min of Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1284

b:17.7
occ:1.00
O A:HOH2179 3.1 34.6 1.0
O A:HOH2166 3.1 10.4 1.0
O A:HOH2103 3.2 27.8 1.0
N A:PRO95 3.4 7.8 1.0
C A:PHE94 3.7 7.2 1.0
CB A:PRO86 3.7 6.4 1.0
CD A:PRO95 3.8 9.9 1.0
CA A:PRO86 3.8 5.0 1.0
CA A:PRO95 3.9 7.2 1.0
CG A:PRO86 3.9 6.4 1.0
CB A:PRO95 4.1 7.9 1.0
CA A:PHE94 4.1 7.8 1.0
CG2 A:THR93 4.2 7.9 1.0
O A:PHE94 4.3 7.0 1.0
N A:PHE94 4.4 7.6 1.0
N A:PRO86 4.4 5.3 1.0
O A:HOH2223 4.4 5.9 0.3
CG A:PRO95 4.4 9.6 1.0
O A:HOH2223 4.4 17.2 0.7
O A:THR93 4.5 9.2 1.0
C A:THR93 4.5 9.0 1.0
CD A:PRO86 4.7 6.3 1.0
O A:HOH2077 4.9 41.2 1.0
O A:HOH2164 4.9 7.6 1.0

Reference:

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
Page generated: Sat Dec 12 10:23:34 2020

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