Chlorine in PDB 4dil: Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima

The structure of Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima, PDB code: 4dil was solved by H.Fang, J.D.Caranto, A.B.Taylor, P.J.Hart, D.M.Kurtz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.86 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.647, 91.939, 86.341, 90.00, 96.79, 90.00
R / Rfree (%)	19.8 / 23.5

The structure of Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima (pdb code 4dil). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima, PDB code: 4dil:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:50.5 occ:1.00 N A:TYR264 3.0 43.4 1.0 N A:MET263 3.3 39.2 1.0 N A:GLY265 3.5 45.2 1.0 N A:PHE266 3.7 44.0 1.0 N A:VAL267 3.8 38.3 1.0 CA A:TYR264 3.8 48.7 1.0 CD2 A:TYR264 3.8 50.0 1.0 CA A:MET263 3.9 46.4 1.0 CB A:TYR264 3.9 48.3 1.0 C A:MET263 3.9 48.6 1.0 CB A:MET263 4.1 48.5 1.0 C A:TYR264 4.1 53.3 1.0 CG A:TYR264 4.1 45.0 1.0 C A:SER262 4.2 35.0 1.0 CB A:PHE266 4.3 46.2 1.0 CG2 A:VAL267 4.3 42.7 1.0 CB A:VAL267 4.3 40.4 1.0 CA A:PHE266 4.4 48.8 1.0 CA A:SER262 4.4 36.9 1.0 OG A:SER316 4.4 45.1 1.0 C A:GLY265 4.4 46.3 1.0 CA A:GLY265 4.5 43.0 1.0 CD2 A:PHE266 4.5 52.6 1.0 C A:PHE266 4.6 41.9 1.0 CA A:VAL267 4.7 42.0 1.0 CE2 A:TYR264 4.7 45.9 1.0 CG A:MET263 4.7 43.7 1.0 CG A:PHE266 4.9 49.2 1.0 OG A:SER262 4.9 49.3 1.0

Chlorine binding site 2 out of 3 in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:26.6 occ:1.00 NE B:ARG327 3.2 29.4 1.0 NH2 A:ARG327 3.2 23.4 1.0 NE A:ARG327 3.2 27.1 1.0 NH2 B:ARG327 3.4 28.3 1.0 CD1 A:PHE328 3.7 23.9 1.0 CZ A:ARG327 3.7 29.0 1.0 CD1 B:PHE328 3.7 23.8 1.0 CZ B:ARG327 3.8 28.1 1.0 CA A:PHE328 3.8 24.2 1.0 CA B:PHE328 3.8 27.7 1.0 CD1 B:LEU331 3.8 29.1 1.0 CD1 A:LEU331 3.9 30.4 1.0 CB A:PHE328 3.9 23.1 1.0 CB B:PHE328 4.0 26.0 1.0 N B:PHE328 4.2 26.1 1.0 N A:PHE328 4.2 25.1 1.0 CD B:ARG327 4.3 30.8 1.0 CG A:PHE328 4.3 22.8 1.0 CG B:PHE328 4.3 27.0 1.0 CD A:ARG327 4.4 28.8 1.0 CG B:ARG327 4.5 26.0 1.0 CE1 A:PHE328 4.7 28.0 1.0 C B:ARG327 4.7 27.8 1.0 C A:ARG327 4.7 23.2 1.0 CE1 B:PHE328 4.8 29.1 1.0 CG A:ARG327 4.8 27.5 1.0 O B:ARG327 4.9 25.9 1.0 O B:PRO324 5.0 23.4 1.0 O A:ARG327 5.0 22.2 1.0 NH1 A:ARG327 5.0 28.3 1.0

Chlorine binding site 3 out of 3 in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:37.9 occ:1.00 OH B:TYR318 3.1 31.8 0.5 N B:TYR264 3.2 39.8 1.0 N B:PHE266 3.3 39.2 1.0 N B:GLY265 3.4 40.9 1.0 N B:VAL267 3.4 34.1 1.0 N B:MET263 3.6 39.4 1.0 CG2 B:VAL267 3.7 31.7 1.0 CA B:TYR264 3.9 39.5 1.0 CD2 B:TYR264 4.0 38.9 1.0 CB B:VAL267 4.0 31.0 1.0 C B:TYR264 4.0 50.0 1.0 CA B:PHE266 4.0 35.3 1.0 OG B:SER316 4.1 37.9 0.5 CB B:PHE266 4.1 38.9 1.0 CZ B:TYR318 4.1 33.6 0.5 CB B:TYR264 4.1 42.1 1.0 C B:GLY265 4.2 40.1 1.0 C B:MET263 4.2 43.8 1.0 C B:SER262 4.2 37.0 1.0 CA B:GLY265 4.2 42.4 1.0 C B:PHE266 4.2 31.5 1.0 CA B:MET263 4.2 41.3 1.0 OG B:SER262 4.3 36.0 1.0 CE2 B:TYR318 4.3 34.4 0.5 CA B:SER262 4.3 35.6 1.0 CA B:VAL267 4.3 34.0 1.0 CG B:TYR264 4.3 41.0 1.0 CB B:MET263 4.4 48.0 1.0 CD2 B:PHE266 4.5 46.0 1.0 OG B:SER316 4.5 38.0 0.5 CG B:PHE266 4.7 43.7 1.0 CE2 B:TYR264 4.8 37.3 1.0 CB B:SER262 4.9 31.7 1.0

H.Fang, J.D.Caranto, R.Mendoza, A.B.Taylor, P.J.Hart, D.M.Kurtz. Histidine Ligand Variants of A Flavo-Diiron Protein: Effects on Structure and Activities. J.Biol.Inorg.Chem. V. 17 1231 2012.
ISSN: ISSN 0949-8257
PubMed: 22990880
DOI: 10.1007/S00775-012-0938-4