Iron in PDB 2q3w: Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1

The structure of Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1, PDB code: 2q3w was solved by E.J.Levin, D.A.Kondrashov, G.E.Wesenberg, G.N.Phillips Jr., Center Foreukaryotic Structural Genomics (Cesg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.43 / 1.48
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	44.510, 52.400, 83.556, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 18.1

The structure of Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1 also contains other interesting chemical elements:

Magnesium

(Mg)

16 atoms

The binding sites of Iron atom in the Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1 (pdb code 2q3w). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1, PDB code: 2q3w:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe900 b:13.4 occ:0.12 FE1 A:FES900 0.0 13.4 0.1 SG A:CYS64 2.0 14.1 0.1 S1 A:FES900 2.1 12.8 0.1 S2 A:FES900 2.2 8.5 0.1 SG A:CYS45 2.5 1.9 0.1 FE2 A:FES900 2.7 12.8 0.1 CB A:CYS64 2.8 10.3 0.1 CB A:CYS45 3.3 5.1 0.1 CA A:CYS64 4.2 10.3 0.1 CB A:HIS47 4.4 12.1 0.1 N A:HIS67 4.5 12.4 0.1 CB A:ALA66 4.5 13.2 0.1 ND1 A:HIS67 4.5 14.6 0.1 ND1 A:HIS47 4.6 13.9 0.1 C A:CYS64 4.7 10.9 0.1 CB A:TRP69 4.8 10.0 0.1 CA A:CYS45 4.8 7.9 0.1 N A:ALA66 4.8 12.3 0.1 N A:TRP69 4.8 8.6 0.1 CB A:ILE50 4.9 12.8 0.1 N A:LEU68 4.9 10.4 0.1 O A:CYS64 5.0 10.6 0.1 CG A:TRP69 5.0 11.2 0.1

Iron binding site 2 out of 2 in the Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ensemble Refinement of the Protein Crystal Structure of the CYS84ALA CYS85ALA Double Mutant of the [2FE-2S] Ferredoxin Subunit of Toluene- 4-Monooxygenase From Pseudomonas Mendocina KR1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe900 b:12.8 occ:0.12 FE2 A:FES900 0.0 12.8 0.1 ND1 A:HIS67 2.0 14.6 0.1 S2 A:FES900 2.2 8.5 0.1 S1 A:FES900 2.2 12.8 0.1 ND1 A:HIS47 2.5 13.9 0.1 FE1 A:FES900 2.7 13.4 0.1 CG A:HIS67 2.8 14.7 0.1 CB A:HIS67 3.0 13.0 0.1 CE1 A:HIS67 3.1 13.9 0.1 N A:HIS67 3.2 12.4 0.1 CE1 A:HIS47 3.4 14.5 0.1 CG A:HIS47 3.5 12.5 0.1 CA A:HIS67 3.6 12.4 0.1 CB A:HIS47 3.8 12.1 0.1 CD2 A:HIS67 4.0 15.2 0.1 CB A:ALA66 4.0 13.2 0.1 NE2 A:HIS67 4.1 14.9 0.1 C A:HIS67 4.2 10.3 0.1 SG A:CYS64 4.3 14.1 0.1 C A:ALA66 4.4 13.4 0.1 SG A:CYS45 4.5 1.9 0.1 CD1 A:TRP69 4.5 10.8 0.1 NE1 A:TRP69 4.5 11.0 0.1 NE2 A:HIS47 4.6 16.0 0.1 N A:LEU68 4.6 10.4 0.1 CD2 A:HIS47 4.6 14.5 0.1 CA A:ALA66 4.7 13.2 0.1 CG A:TRP69 4.8 11.2 0.1 O A:HIS67 4.9 11.2 0.1 CE2 A:TRP69 4.9 11.8 0.1 N A:GLN48 5.0 13.9 0.1

E.J.Levin, D.A.Kondrashov, G.E.Wesenberg, G.N.Phillips. Ensemble Refinement of Protein Crystal Structures: Validation and Application. Structure V. 15 1040 2007.
ISSN: ISSN 0969-2126
PubMed: 17850744
DOI: 10.1016/J.STR.2007.06.019