Iron 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:

Chlorine

(Cl)

3 atoms

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron where determined in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima, PDB code: 4dil:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe402 b:30.1 occ:1.00 FE1 A:FEO402 0.0 30.1 1.0 O A:FEO402 1.8 29.7 1.0 OD2 A:ASP168 2.2 28.5 1.0 OE1 A:GLU87 2.3 28.4 1.0 O A:HOH608 2.3 32.5 1.0 NE2 A:HIS151 2.3 25.7 1.0 NE2 A:HIS85 2.5 23.5 1.0 CD2 A:HIS85 3.1 25.8 1.0 CD2 A:HIS151 3.2 27.7 1.0 CG A:ASP168 3.2 30.8 1.0 CD A:GLU87 3.2 34.0 1.0 FE2 A:FEO402 3.3 30.1 1.0 CE1 A:HIS151 3.4 26.9 1.0 O A:HOH607 3.4 32.3 1.0 OD1 A:ASP168 3.5 28.3 1.0 CE1 A:HIS85 3.6 26.8 1.0 O A:HOH609 3.7 41.2 1.0 CB A:GLU87 3.9 26.3 1.0 OE2 A:GLU87 3.9 37.5 1.0 CG A:GLU87 4.1 26.3 1.0 OD1 A:ASP89 4.1 25.0 1.0 CG A:HIS85 4.3 27.6 1.0 CG A:HIS151 4.4 28.4 1.0 ND1 A:HIS151 4.4 23.0 1.0 OD1 A:ASN90 4.5 30.1 1.0 CB A:ASP168 4.5 27.2 1.0 ND1 A:HIS85 4.6 23.1 1.0 OD2 A:ASP89 4.6 27.6 1.0 CG A:ASP89 4.8 23.6 1.0 CG1 A:VAL201 4.8 27.9 1.0 OH A:TYR197 4.9 29.0 1.0

Iron binding site 2 out of 4 in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe402 b:30.1 occ:1.00 FE2 A:FEO402 0.0 30.1 1.0 O A:FEO402 1.8 29.7 1.0 O A:HOH607 2.1 32.3 1.0 OD1 A:ASP168 2.3 28.3 1.0 OD2 A:ASP89 2.3 27.6 1.0 OD1 A:ASN90 2.4 30.1 1.0 NE2 A:HIS228 2.4 26.9 1.0 CG A:ASP89 3.2 23.6 1.0 CG A:ASP168 3.2 30.8 1.0 FE1 A:FEO402 3.3 30.1 1.0 OD1 A:ASP89 3.3 25.0 1.0 CG A:ASN90 3.3 27.2 1.0 CD2 A:HIS228 3.3 26.5 1.0 O A:HOH608 3.4 32.5 1.0 OD2 A:ASP168 3.4 28.5 1.0 CE1 A:HIS228 3.4 25.0 1.0 ND2 A:ASN90 3.6 23.3 1.0 OH A:TYR197 4.1 29.0 1.0 CD2 A:HIS85 4.3 25.8 1.0 CG A:HIS228 4.5 24.1 1.0 ND1 A:HIS228 4.5 21.6 1.0 CB A:ASP168 4.5 27.2 1.0 CZ A:PHE28 4.6 32.7 1.0 CB A:ASP89 4.6 26.7 1.0 CB A:ASN90 4.6 25.5 1.0 NE2 A:HIS85 4.7 23.5 1.0 N A:ASN90 4.8 25.6 1.0 OE1 A:GLU87 4.9 28.4 1.0 CA A:ASP168 4.9 24.7 1.0

Iron binding site 3 out of 4 in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe402 b:36.3 occ:1.00 FE1 B:FEO402 0.0 36.3 1.0 O B:FEO402 1.8 29.7 1.0 OE1 B:GLU87 2.2 35.0 1.0 OD2 B:ASP168 2.2 32.5 1.0 NE2 B:HIS151 2.4 28.0 1.0 NE2 B:HIS85 2.6 29.1 1.0 O B:HOH559 2.6 38.7 1.0 CD2 B:HIS85 3.1 30.9 1.0 FE2 B:FEO402 3.2 37.3 1.0 CD2 B:HIS151 3.2 27.3 1.0 CD B:GLU87 3.2 40.9 1.0 CG B:ASP168 3.3 29.6 1.0 CE1 B:HIS151 3.4 31.6 1.0 CB B:GLU87 3.7 33.1 1.0 OD1 B:ASP168 3.7 34.0 1.0 CE1 B:HIS85 3.8 32.0 1.0 O B:HOH554 3.8 38.9 1.0 OE2 B:GLU87 4.0 37.1 1.0 CG B:GLU87 4.0 29.8 1.0 OD1 B:ASP89 4.0 30.8 1.0 CG B:HIS85 4.4 29.8 1.0 CG B:HIS151 4.4 27.9 1.0 ND1 B:HIS151 4.5 32.1 1.0 OD2 B:ASP89 4.5 35.7 1.0 CB B:ASP168 4.6 27.5 1.0 OD1 B:ASN90 4.6 36.2 1.0 ND1 B:HIS85 4.7 30.9 1.0 CG B:ASP89 4.7 34.6 1.0 CG1 B:VAL201 4.8 29.7 1.0 OH B:TYR197 4.9 38.7 1.0

Iron binding site 4 out of 4 in the Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Flavo Di-Iron Protein H90N Mutant From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:37.3 occ:1.00 FE2 B:FEO402 0.0 37.3 1.0 O B:FEO402 1.8 29.7 1.0 OD1 B:ASP168 2.2 34.0 1.0 OD2 B:ASP89 2.3 35.7 1.0 OD1 B:ASN90 2.3 36.2 1.0 NE2 B:HIS228 2.4 34.2 1.0 O B:HOH554 2.5 38.9 1.0 CG B:ASP168 3.0 29.6 1.0 OD2 B:ASP168 3.1 32.5 1.0 FE1 B:FEO402 3.2 36.3 1.0 CG B:ASP89 3.2 34.6 1.0 CD2 B:HIS228 3.3 34.9 1.0 CG B:ASN90 3.4 39.7 1.0 CE1 B:HIS228 3.5 33.1 1.0 O B:HOH559 3.5 38.7 1.0 OD1 B:ASP89 3.5 30.8 1.0 OH B:TYR197 3.9 38.7 1.0 ND2 B:ASN90 4.0 29.9 1.0 CD2 B:HIS85 4.3 30.9 1.0 CB B:ASP168 4.4 27.5 1.0 CG B:HIS228 4.5 32.6 1.0 ND1 B:HIS228 4.5 35.0 1.0 CB B:ASP89 4.6 37.0 1.0 CB B:ASN90 4.7 29.2 1.0 CZ B:PHE28 4.7 39.2 1.0 NE2 B:HIS85 4.8 29.1 1.0 OE1 B:GLU87 4.8 35.0 1.0 CA B:ASP168 4.9 34.0 1.0 N B:ASN90 4.9 37.7 1.0 SG B:CYS167 5.0 35.5 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