Iron in PDB 3pwf: High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus

The structure of High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus, PDB code: 3pwf was solved by B.D.Dillard, J.M.Demick, M.W.Adams, W.N.Lanzilotta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.63 / 1.64
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	104.870, 104.870, 79.840, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 18.8

The binding sites of Iron atom in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus (pdb code 3pwf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus, PDB code: 3pwf:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe200 b:12.8 occ:1.00 SG A:CYS160 2.3 17.1 1.0 SG A:CYS145 2.3 12.3 1.0 SG A:CYS157 2.3 14.2 1.0 SG A:CYS142 2.4 14.1 1.0 CB A:CYS142 3.2 12.4 1.0 CB A:CYS157 3.3 11.3 1.0 CB A:CYS160 3.5 17.2 1.0 CB A:CYS145 3.5 12.0 1.0 N A:CYS160 3.8 14.6 1.0 N A:CYS145 3.9 11.0 1.0 CA A:CYS145 4.2 11.7 1.0 CA A:CYS160 4.2 16.3 1.0 CB A:TYR147 4.3 10.7 1.0 CB A:ILE144 4.4 13.7 1.0 CB A:ALA162 4.6 16.4 1.0 CA A:CYS157 4.7 13.3 1.0 CB A:VAL159 4.7 12.3 1.0 CA A:CYS142 4.7 11.4 1.0 C A:ILE144 4.8 14.0 1.0 C A:CYS160 4.8 16.4 1.0 C A:CYS145 4.8 12.3 1.0 N A:TYR147 4.8 11.9 1.0 C A:VAL159 4.9 13.4 1.0 N A:GLY161 4.9 15.8 1.0 N A:GLY146 4.9 12.0 1.0 N A:ALA162 4.9 15.8 1.0 CG2 A:ILE144 4.9 13.7 1.0 CA A:ILE144 5.0 13.3 1.0 N A:ILE144 5.0 13.0 1.0

Iron binding site 2 out of 6 in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.7 occ:1.00 OE2 B:GLU52 2.0 12.3 1.0 OE2 A:GLU114 2.0 12.0 1.0 OE1 A:GLU80 2.1 13.4 1.0 OE2 A:GLU80 2.1 11.4 1.0 ND1 A:HIS117 2.1 9.6 1.0 O A:HOH288 2.2 25.0 1.0 CD A:GLU80 2.5 12.1 1.0 O A:HOH176 2.9 21.2 1.0 CD B:GLU52 2.9 12.6 1.0 CE1 A:HIS117 3.0 10.5 1.0 CD A:GLU114 3.0 10.7 1.0 OE1 B:GLU52 3.2 12.2 1.0 CG A:HIS117 3.3 10.0 1.0 CB A:HIS117 3.7 10.7 1.0 FE B:FE2202 3.8 10.1 1.0 OE1 A:GLU114 3.8 11.8 1.0 CG A:GLU80 4.0 12.5 1.0 CA A:GLU114 4.1 9.0 1.0 CG A:GLU114 4.1 9.6 1.0 CB A:GLU114 4.2 8.5 1.0 NE2 A:HIS117 4.3 9.8 1.0 OE2 A:GLU83 4.3 20.4 1.0 CG B:GLU52 4.3 9.9 1.0 CG2 B:ILE48 4.4 11.0 1.0 CD2 A:HIS117 4.4 10.1 1.0 CE1 B:TYR26 4.5 9.8 1.0 OH B:TYR26 4.6 13.4 1.0 N A:GLU114 4.8 12.1 1.0 CB A:GLU80 4.9 9.7 1.0 CE1 B:HIS55 5.0 12.5 1.0

Iron binding site 3 out of 6 in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:10.5 occ:1.00 OE2 A:GLU52 2.0 13.0 1.0 OE1 B:GLU114 2.0 12.0 1.0 OE2 A:GLU19 2.1 10.8 1.0 ND1 A:HIS55 2.2 9.8 1.0 OE1 A:GLU19 2.2 12.8 1.0 O B:HOH172 2.3 21.9 1.0 CD A:GLU19 2.5 11.9 1.0 CD B:GLU114 2.9 11.5 1.0 CE1 A:HIS55 3.0 10.8 1.0 OE2 B:GLU114 3.0 12.7 1.0 CD A:GLU52 3.0 12.6 1.0 CG A:HIS55 3.3 8.8 1.0 OE1 A:GLU52 3.7 12.2 1.0 CB A:HIS55 3.7 8.6 1.0 FE B:FE2201 3.8 12.3 1.0 O B:HOH290 3.9 28.6 1.0 CG A:GLU19 4.1 11.0 1.0 CA A:GLU52 4.2 10.6 1.0 NE2 A:HIS55 4.2 10.9 1.0 O B:HOH191 4.2 42.0 1.0 CG A:GLU52 4.3 11.7 1.0 CG B:GLU114 4.3 12.5 1.0 OE1 B:GLU83 4.3 23.2 1.0 CB A:GLU52 4.3 10.1 1.0 CD2 A:HIS55 4.4 12.2 1.0 CB B:ALA110 4.5 10.7 1.0 OH B:TYR88 4.7 10.0 1.0 CE2 B:TYR88 4.8 10.2 1.0 CB A:GLU19 4.9 10.4 1.0 CE1 B:HIS117 4.9 12.1 1.0 O B:ALA110 5.0 11.7 1.0 N A:GLU52 5.0 10.5 1.0

Iron binding site 4 out of 6 in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe200 b:12.9 occ:1.00 SG B:CYS145 2.3 13.0 1.0 SG B:CYS160 2.3 14.8 1.0 SG B:CYS157 2.4 14.9 1.0 SG B:CYS142 2.4 14.3 1.0 CB B:CYS142 3.2 12.3 1.0 CB B:CYS157 3.4 12.1 1.0 CB B:CYS160 3.4 15.2 1.0 CB B:CYS145 3.6 13.0 1.0 N B:CYS160 3.8 15.1 1.0 N B:CYS145 3.8 13.0 1.0 CA B:CYS145 4.2 14.0 1.0 CA B:CYS160 4.2 12.5 1.0 CB B:TYR147 4.2 12.8 1.0 CB B:ILE144 4.3 15.8 1.0 CB B:ALA162 4.6 13.1 1.0 CA B:CYS142 4.7 10.3 1.0 CB B:VAL159 4.7 12.4 1.0 CA B:CYS157 4.7 13.5 1.0 C B:ILE144 4.7 16.2 1.0 N B:TYR147 4.8 13.8 1.0 C B:VAL159 4.8 13.8 1.0 C B:CYS160 4.9 14.1 1.0 N B:GLY161 4.9 14.1 1.0 N B:GLY146 4.9 13.0 1.0 C B:CYS145 4.9 15.3 1.0 N B:ALA162 4.9 13.6 1.0 CG2 B:ILE144 4.9 19.6 1.0 CA B:ILE144 4.9 15.6 1.0

Iron binding site 5 out of 6 in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:12.3 occ:1.00 OE2 B:GLU114 2.0 12.7 1.0 OE1 A:GLU52 2.0 12.2 1.0 OE2 B:GLU80 2.1 15.3 1.0 OE1 B:GLU80 2.1 12.4 1.0 ND1 B:HIS117 2.2 10.2 1.0 O B:HOH290 2.3 28.6 1.0 CD B:GLU80 2.5 16.6 1.0 O B:HOH172 2.9 21.9 1.0 CD A:GLU52 2.9 12.6 1.0 CD B:GLU114 3.0 11.5 1.0 CE1 B:HIS117 3.1 12.1 1.0 OE2 A:GLU52 3.2 13.0 1.0 CG B:HIS117 3.3 10.2 1.0 CB B:HIS117 3.7 13.1 1.0 FE A:FE2202 3.8 10.5 1.0 OE1 B:GLU114 3.8 12.0 1.0 CG B:GLU80 4.0 11.6 1.0 CA B:GLU114 4.1 10.7 1.0 CG B:GLU114 4.1 12.5 1.0 CB B:GLU114 4.2 9.4 1.0 OE1 B:GLU83 4.3 23.2 1.0 NE2 B:HIS117 4.3 12.1 1.0 CG A:GLU52 4.3 11.7 1.0 CG2 A:ILE48 4.3 12.3 1.0 CD2 B:HIS117 4.4 11.9 1.0 OH A:TYR26 4.5 14.9 1.0 CE1 A:TYR26 4.6 10.6 1.0 N B:GLU114 4.8 10.1 1.0 CB B:GLU80 4.9 11.1 1.0 CE1 A:HIS55 4.9 10.8 1.0

Iron binding site 6 out of 6 in the High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of High Resolution Structure of the Fully Reduced Form of Rubrerythrin From P. Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:10.1 occ:1.00 OE1 B:GLU52 2.0 12.2 1.0 OE1 A:GLU114 2.0 11.8 1.0 OE1 B:GLU19 2.1 10.8 1.0 ND1 B:HIS55 2.2 10.7 1.0 OE2 B:GLU19 2.2 10.5 1.0 O A:HOH176 2.2 21.2 1.0 CD B:GLU19 2.5 8.6 1.0 CD A:GLU114 2.9 10.7 1.0 OE2 A:GLU114 3.0 12.0 1.0 CD B:GLU52 3.0 12.6 1.0 CE1 B:HIS55 3.1 12.5 1.0 CG B:HIS55 3.3 9.8 1.0 OE2 B:GLU52 3.7 12.3 1.0 CB B:HIS55 3.7 10.2 1.0 FE A:FE2201 3.8 11.7 1.0 O A:HOH288 3.9 25.0 1.0 CG B:GLU19 4.1 10.7 1.0 CA B:GLU52 4.1 10.4 1.0 OE2 A:GLU83 4.2 20.4 1.0 CG B:GLU52 4.2 9.9 1.0 O A:HOH278 4.2 35.1 1.0 NE2 B:HIS55 4.3 11.6 1.0 CG A:GLU114 4.3 9.6 1.0 CB B:GLU52 4.3 9.7 1.0 CD2 B:HIS55 4.4 10.0 1.0 CB A:ALA110 4.6 10.2 1.0 OH A:TYR88 4.7 10.4 1.0 CE2 A:TYR88 4.8 10.4 1.0 CE1 A:HIS117 4.9 10.5 1.0 CB B:GLU19 4.9 8.7 1.0 O B:ALA51 4.9 10.1 1.0 N B:GLU52 4.9 10.4 1.0 O A:ALA110 5.0 11.4 1.0 ND1 A:HIS117 5.0 9.6 1.0

B.D.Dillard, J.M.Demick, M.W.Adams, W.N.Lanzilotta. A Cryo-Crystallographic Time Course For Peroxide Reduction By Rubrerythrin From Pyrococcus Furiosus. J.Biol.Inorg.Chem. V. 16 949 2011.
ISSN: ISSN 0949-8257
PubMed: 21647777
DOI: 10.1007/S00775-011-0795-6