Fluorine in PDB 4a7s: Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group

All present enzymatic activity of Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group:
1.15.1.1;

The structure of Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group, PDB code: 4a7s was solved by G.S.A.Wright, S.V.Antonyuk, N.M.Kershaw, R.W.Strange, S.S.Hasnain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.00 / 1.06
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.030, 68.140, 49.050, 90.00, 104.19, 90.00
R / Rfree (%)	16.202 / 20.002

The structure of Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group also contains other interesting chemical elements:

Copper	(Cu)	4 atoms
Zinc	(Zn)	2 atoms

The binding sites of Fluorine atom in the Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group (pdb code 4a7s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group, PDB code: 4a7s:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:F1159 b:35.2 occ:1.00 F5 A:5UD1159 0.0 35.2 1.0 C5 A:5UD1159 1.3 33.1 1.0 NZ A:LYS30 2.1 15.2 0.5 C6 A:5UD1159 2.4 31.4 1.0 C4 A:5UD1159 2.4 32.6 1.0 O4 A:5UD1159 2.7 36.3 1.0 CE A:LYS30 2.9 17.3 0.5 O A:HOH2226 3.5 36.4 1.0 CD A:LYS30 3.6 15.6 0.5 N1 A:5UD1159 3.6 31.3 1.0 N3 A:5UD1159 3.6 31.4 1.0 O A:HOH2071 3.7 30.3 1.0 CE3 A:TRP32 4.0 9.8 0.7 C2 A:5UD1159 4.1 31.2 1.0 CD2 A:TRP32 4.1 8.9 0.7 CD1 A:TRP32 4.1 8.8 0.3 CD A:LYS30 4.2 15.4 0.5 O A:HOH2165 4.3 65.8 1.0 CB A:LYS30 4.3 8.7 0.5 CZ3 A:TRP32 4.4 10.1 0.7 CB A:LYS30 4.4 8.8 0.5 CG A:TRP32 4.5 9.9 0.7 CG A:LYS30 4.5 11.5 0.5 CG A:TRP32 4.5 7.0 0.3 CE A:LYS30 4.6 17.6 0.5 CE2 A:TRP32 4.6 10.0 0.7 NE1 A:TRP32 4.7 7.7 0.3 CB A:TRP32 4.7 7.7 0.3 CB A:TRP32 4.8 8.4 0.7 C1' A:5UD1159 4.8 31.0 1.0 CG A:LYS30 4.8 13.3 0.5 CH2 A:TRP32 4.9 12.4 0.7 NZ A:LYS30 4.9 18.6 0.5 O4' A:5UD1159 4.9 30.7 0.5

Fluorine binding site 2 out of 2 in the Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human I113T SOD1 Mutant Complexed with 5- Fluorouridine in the P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ F:F1160 b:38.0 occ:1.00 F5 F:5UD1160 0.0 38.0 1.0 C5 F:5UD1160 1.3 33.4 1.0 C6 F:5UD1160 2.4 33.0 1.0 C4 F:5UD1160 2.4 33.8 1.0 O4 F:5UD1160 2.7 36.8 1.0 CD1 F:TRP32 3.5 17.0 1.0 N1 F:5UD1160 3.6 32.8 1.0 N3 F:5UD1160 3.6 34.4 1.0 O F:HOH2070 3.7 25.8 1.0 O F:HOH2238 3.8 21.4 1.0 CG F:TRP32 4.0 14.4 1.0 C2 F:5UD1160 4.0 33.4 1.0 CB F:TRP32 4.2 13.5 1.0 NE1 F:TRP32 4.3 17.6 1.0 C1' F:5UD1160 4.9 32.3 0.5

G.S.A.Wright, S.V.Antonyuk, N.M.Kershaw, R.W.Strange, S.S.Hasnain. Ligand Binding and Aggregation of Pathogenic SOD1. Nat.Commun. V. 4 1758 2013.
ISSN: ISSN 2041-1723
PubMed: 23612299
DOI: 10.1038/NCOMMS2750