Chlorine in PDB 4dik: Flavo Di-Iron Protein H90A Mutant From Thermotoga Maritima

The structure of Flavo Di-Iron Protein H90A Mutant From Thermotoga Maritima, PDB code: 4dik was solved by H.Fang, J.D.Caranto, A.B.Taylor, P.J.Hart, D.M.Kurtz Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.13 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.219, 96.007, 90.331, 90.00, 95.81, 90.00
R / Rfree (%)	19.1 / 21.5

The structure of Flavo Di-Iron Protein H90A 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 H90A Mutant From Thermotoga Maritima (pdb code 4dik). 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 H90A Mutant From Thermotoga Maritima, PDB code: 4dik:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Flavo Di-Iron Protein H90A 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 H90A Mutant From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:28.2 occ:1.00 OH A:TYR318 3.1 36.2 1.0 N A:TYR264 3.2 35.0 1.0 N A:PHE266 3.2 26.8 1.0 N A:VAL267 3.3 25.1 1.0 N A:GLY265 3.4 33.0 1.0 N A:MET263 3.5 30.9 1.0 CG2 A:VAL267 3.7 24.7 1.0 CA A:PHE266 3.8 27.8 1.0 CB A:PHE266 3.9 28.4 1.0 CA A:TYR264 3.9 29.8 1.0 OG A:SER262 3.9 25.2 1.0 C A:TYR264 4.0 31.5 1.0 CZ A:TYR318 4.0 36.1 1.0 OG A:SER316 4.0 35.8 1.0 C A:SER262 4.1 29.2 1.0 C A:GLY265 4.1 31.9 1.0 C A:PHE266 4.1 29.8 1.0 CB A:VAL267 4.1 23.6 1.0 CE2 A:TYR318 4.1 33.4 1.0 CA A:SER262 4.1 24.6 1.0 CB A:TYR264 4.1 34.6 1.0 C A:MET263 4.1 32.5 1.0 CD2 A:TYR264 4.2 36.3 1.0 CA A:MET263 4.2 35.0 1.0 CA A:GLY265 4.2 27.8 1.0 CA A:VAL267 4.3 21.7 1.0 CD2 A:PHE266 4.4 35.8 1.0 CB A:MET263 4.4 31.2 1.0 CG A:TYR264 4.5 30.1 1.0 CG A:PHE266 4.7 34.2 1.0 CB A:SER262 4.7 22.5 1.0 O A:SER262 5.0 25.8 1.0

Chlorine binding site 2 out of 3 in the Flavo Di-Iron Protein H90A 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 H90A Mutant From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:24.9 occ:1.00 NE A:ARG327 3.3 27.4 1.0 NE B:ARG327 3.3 26.4 1.0 NH2 B:ARG327 3.3 27.1 1.0 NH2 A:ARG327 3.4 25.7 1.0 CA B:PHE328 3.7 24.4 1.0 CD1 B:PHE328 3.7 24.4 1.0 CZ B:ARG327 3.7 26.4 1.0 CD1 A:PHE328 3.8 23.2 1.0 CZ A:ARG327 3.8 28.2 1.0 CA A:PHE328 3.8 25.7 1.0 CB B:PHE328 3.9 25.4 1.0 CD1 B:LEU331 4.0 25.6 1.0 CD1 A:LEU331 4.0 27.6 1.0 CB A:PHE328 4.0 26.1 1.0 N B:PHE328 4.1 24.0 1.0 N A:PHE328 4.2 23.0 1.0 CG B:PHE328 4.3 23.4 1.0 CD A:ARG327 4.4 27.8 1.0 CG A:PHE328 4.4 25.7 1.0 CD B:ARG327 4.4 29.5 1.0 CG A:ARG327 4.6 25.1 1.0 CG B:ARG327 4.7 25.5 1.0 C B:ARG327 4.7 28.3 1.0 C A:ARG327 4.7 24.8 1.0 CE1 B:PHE328 4.8 27.7 1.0 CE1 A:PHE328 4.8 30.0 1.0 O A:ARG327 4.9 22.6 1.0 O B:ARG327 4.9 22.5 1.0 C B:PHE328 5.0 25.4 1.0

Chlorine binding site 3 out of 3 in the Flavo Di-Iron Protein H90A 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 H90A Mutant From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:31.9 occ:1.00 N B:TYR264 3.1 37.2 1.0 OH B:TYR318 3.2 35.4 0.5 N B:PHE266 3.3 30.7 1.0 N B:VAL267 3.4 31.4 1.0 N B:MET263 3.5 34.8 1.0 N B:GLY265 3.5 35.9 1.0 CB B:PHE266 3.7 37.2 1.0 OG B:SER262 3.8 29.3 1.0 CA B:TYR264 3.8 35.0 0.4 CA B:TYR264 3.9 34.9 0.6 CA B:PHE266 3.9 28.9 1.0 C B:TYR264 3.9 43.1 1.0 CG2 B:VAL267 3.9 26.0 1.0 C B:MET263 4.0 41.1 1.0 CD2 B:TYR264 4.1 32.8 0.4 CA B:MET263 4.1 39.9 1.0 OG B:SER316 4.1 38.0 0.5 CB B:TYR264 4.1 34.1 0.4 C B:SER262 4.1 30.5 1.0 CZ B:TYR318 4.1 34.2 0.5 C B:PHE266 4.2 36.2 1.0 CA B:SER262 4.2 28.8 1.0 CD2 B:PHE266 4.2 38.1 1.0 OG B:SER316 4.2 35.9 0.5 C B:GLY265 4.2 33.7 1.0 CB B:VAL267 4.3 24.6 1.0 CE2 B:TYR318 4.3 33.5 0.5 CB B:MET263 4.3 40.4 1.0 CB B:TYR264 4.3 34.6 0.6 CA B:GLY265 4.4 32.7 1.0 CA B:VAL267 4.4 24.3 1.0 CG B:TYR264 4.5 33.1 0.4 CG B:PHE266 4.5 38.2 1.0 CB B:SER262 4.6 30.4 1.0 O B:TYR264 4.9 40.4 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