Iron in PDB 3ouq: Structure of N-Terminal Hexaheme Fragment of GSU1996

The structure of Structure of N-Terminal Hexaheme Fragment of GSU1996, PDB code: 3ouq was solved by P.R.Pokkuluri, M.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.67 / 2.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	63.000, 84.200, 100.900, 90.00, 90.00, 90.00
R / Rfree (%)	24.4 / 27.5

The binding sites of Iron atom in the Structure of N-Terminal Hexaheme Fragment of GSU1996 (pdb code 3ouq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Structure of N-Terminal Hexaheme Fragment of GSU1996, PDB code: 3ouq:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Structure of N-Terminal Hexaheme Fragment of GSU1996


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of N-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:47.6 occ:1.00 FE A:HEM601 0.0 47.6 1.0 ND A:HEM601 2.0 45.7 1.0 NE2 A:HIS35 2.0 44.7 1.0 NC A:HEM601 2.0 45.8 1.0 NA A:HEM601 2.0 46.0 1.0 NB A:HEM601 2.0 47.6 1.0 NE2 A:HIS20 2.0 43.5 1.0 CE1 A:HIS35 2.8 44.8 1.0 CD2 A:HIS20 3.0 41.0 1.0 C1D A:HEM601 3.0 46.5 1.0 C4D A:HEM601 3.0 46.6 1.0 C4C A:HEM601 3.0 45.0 1.0 C1A A:HEM601 3.0 46.7 1.0 C1B A:HEM601 3.0 47.5 1.0 C1C A:HEM601 3.0 46.2 1.0 C4A A:HEM601 3.0 45.1 1.0 C4B A:HEM601 3.1 47.1 1.0 CE1 A:HIS20 3.1 40.4 1.0 CD2 A:HIS35 3.1 46.0 1.0 CHD A:HEM601 3.4 45.4 1.0 CHA A:HEM601 3.4 45.9 1.0 CHB A:HEM601 3.4 45.6 1.0 CHC A:HEM601 3.4 47.0 1.0 ND1 A:HIS35 4.0 45.7 1.0 CG A:HIS20 4.2 40.6 1.0 CG A:HIS35 4.2 47.8 1.0 ND1 A:HIS20 4.2 41.5 1.0 C3D A:HEM601 4.2 48.0 1.0 C3C A:HEM601 4.2 44.4 1.0 C2A A:HEM601 4.3 46.3 1.0 C2D A:HEM601 4.3 47.5 1.0 C2C A:HEM601 4.3 44.4 1.0 C2B A:HEM601 4.3 47.9 1.0 C3A A:HEM601 4.3 45.9 1.0 C3B A:HEM601 4.3 48.0 1.0 CE2 A:PHE18 4.8 42.0 1.0

Iron binding site 2 out of 6 in the Structure of N-Terminal Hexaheme Fragment of GSU1996


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of N-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:39.0 occ:1.00 FE A:HEM602 0.0 39.0 1.0 NC A:HEM602 1.9 35.9 1.0 ND A:HEM602 2.0 35.5 1.0 NA A:HEM602 2.0 34.8 1.0 NE2 A:HIS62 2.0 36.7 1.0 NB A:HEM602 2.0 36.0 1.0 NE2 A:HIS23 2.0 37.7 1.0 CE1 A:HIS62 2.8 37.0 1.0 C4C A:HEM602 3.0 36.7 1.0 C1D A:HEM602 3.0 35.4 1.0 C1C A:HEM602 3.0 35.7 1.0 CD2 A:HIS23 3.0 38.1 1.0 C1A A:HEM602 3.0 35.6 1.0 C4A A:HEM602 3.1 34.2 1.0 CE1 A:HIS23 3.1 38.0 1.0 C4D A:HEM602 3.1 36.7 1.0 C1B A:HEM602 3.1 34.0 1.0 C4B A:HEM602 3.1 34.8 1.0 CD2 A:HIS62 3.2 36.5 1.0 CHD A:HEM602 3.4 35.8 1.0 CHC A:HEM602 3.4 32.9 1.0 CHA A:HEM602 3.4 35.7 1.0 CHB A:HEM602 3.4 33.7 1.0 ND1 A:HIS62 4.1 36.9 1.0 CG A:HIS23 4.2 39.7 1.0 ND1 A:HIS23 4.2 37.8 1.0 C3C A:HEM602 4.2 36.4 1.0 CG A:HIS62 4.2 37.0 1.0 C2C A:HEM602 4.2 35.9 1.0 C2D A:HEM602 4.2 35.6 1.0 C3A A:HEM602 4.3 35.3 1.0 C2A A:HEM602 4.3 37.3 1.0 C2B A:HEM602 4.3 33.4 1.0 C3D A:HEM602 4.3 37.9 1.0 C3B A:HEM602 4.3 33.0 1.0

Iron binding site 3 out of 6 in the Structure of N-Terminal Hexaheme Fragment of GSU1996


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of N-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:41.3 occ:1.00 FE A:HEM603 0.0 41.3 1.0 NB A:HEM603 2.0 40.2 1.0 NE2 A:HIS80 2.0 38.6 1.0 NA A:HEM603 2.0 41.7 1.0 ND A:HEM603 2.0 41.7 1.0 NC A:HEM603 2.0 40.3 1.0 SD A:MET49 2.3 41.5 1.0 CE1 A:HIS80 2.9 35.5 1.0 C4B A:HEM603 3.0 39.5 1.0 C1B A:HEM603 3.0 39.8 1.0 C4A A:HEM603 3.0 42.0 1.0 C1D A:HEM603 3.0 41.5 1.0 C1C A:HEM603 3.0 40.0 1.0 C1A A:HEM603 3.0 41.6 1.0 C4C A:HEM603 3.0 40.4 1.0 C4D A:HEM603 3.0 41.2 1.0 CD2 A:HIS80 3.1 38.4 1.0 CG A:MET49 3.3 40.4 1.0 CHB A:HEM603 3.4 41.8 1.0 CHC A:HEM603 3.4 41.2 1.0 CHD A:HEM603 3.4 40.7 1.0 CHA A:HEM603 3.4 41.7 1.0 CE A:MET49 3.5 40.0 1.0 ND1 A:HIS80 4.1 37.4 1.0 CG A:HIS80 4.2 38.9 1.0 C3B A:HEM603 4.2 37.5 1.0 C2B A:HEM603 4.2 38.1 1.0 C3A A:HEM603 4.2 42.1 1.0 C2D A:HEM603 4.3 42.0 1.0 C2A A:HEM603 4.3 41.3 1.0 C3D A:HEM603 4.3 41.9 1.0 C2C A:HEM603 4.3 39.2 1.0 C3C A:HEM603 4.3 39.6 1.0 CB A:MET49 4.7 40.0 1.0 CE A:MET52 4.9 42.7 1.0

Iron binding site 4 out of 6 in the Structure of N-Terminal Hexaheme Fragment of GSU1996


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of N-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe604 b:44.4 occ:1.00 FE A:HEM604 0.0 44.4 1.0 NC A:HEM604 2.0 43.0 1.0 NB A:HEM604 2.0 42.1 1.0 NE2 A:HIS116 2.0 40.6 1.0 ND A:HEM604 2.0 43.9 1.0 NA A:HEM604 2.0 43.0 1.0 NE2 A:HIS101 2.0 42.1 1.0 CE1 A:HIS116 2.8 39.5 1.0 CE1 A:HIS101 3.0 43.5 1.0 C4C A:HEM604 3.0 41.9 1.0 C1C A:HEM604 3.0 42.3 1.0 C4B A:HEM604 3.0 41.8 1.0 C1D A:HEM604 3.0 44.1 1.0 C1B A:HEM604 3.0 42.3 1.0 C1A A:HEM604 3.1 42.5 1.0 C4A A:HEM604 3.1 42.1 1.0 C4D A:HEM604 3.1 44.7 1.0 CD2 A:HIS101 3.1 42.9 1.0 CD2 A:HIS116 3.1 41.0 1.0 CHD A:HEM604 3.4 43.8 1.0 CHC A:HEM604 3.4 43.1 1.0 CHB A:HEM604 3.4 42.1 1.0 CHA A:HEM604 3.5 43.0 1.0 ND1 A:HIS116 4.0 40.2 1.0 ND1 A:HIS101 4.1 44.0 1.0 CG A:HIS116 4.2 40.2 1.0 CG A:HIS101 4.2 42.9 1.0 C3C A:HEM604 4.2 40.2 1.0 C2C A:HEM604 4.3 39.4 1.0 C2B A:HEM604 4.3 41.7 1.0 C3B A:HEM604 4.3 41.1 1.0 C2D A:HEM604 4.3 45.1 1.0 C2A A:HEM604 4.3 41.2 1.0 C3D A:HEM604 4.3 46.3 1.0 C3A A:HEM604 4.3 40.9 1.0 CE2 A:PHE99 5.0 46.4 1.0

Iron binding site 5 out of 6 in the Structure of N-Terminal Hexaheme Fragment of GSU1996


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of N-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe605 b:41.0 occ:1.00 FE A:HEM605 0.0 41.0 1.0 NB A:HEM605 2.0 34.7 1.0 ND A:HEM605 2.0 38.1 1.0 NC A:HEM605 2.0 35.6 1.0 NA A:HEM605 2.0 37.6 1.0 NE2 A:HIS104 2.0 39.5 1.0 NE2 A:HIS142 2.0 39.1 1.0 CD2 A:HIS104 2.9 39.2 1.0 CE1 A:HIS142 2.9 37.9 1.0 C1A A:HEM605 3.0 39.1 1.0 C1B A:HEM605 3.0 35.4 1.0 C4B A:HEM605 3.0 33.9 1.0 C4D A:HEM605 3.0 40.1 1.0 C4C A:HEM605 3.0 34.4 1.0 C1D A:HEM605 3.0 37.2 1.0 C4A A:HEM605 3.0 37.6 1.0 C1C A:HEM605 3.0 34.0 1.0 CE1 A:HIS104 3.1 40.1 1.0 CD2 A:HIS142 3.2 38.9 1.0 CHA A:HEM605 3.4 39.6 1.0 CHD A:HEM605 3.4 34.6 1.0 CHB A:HEM605 3.4 35.0 1.0 CHC A:HEM605 3.4 33.3 1.0 ND1 A:HIS142 4.1 40.9 1.0 CG A:HIS104 4.1 39.9 1.0 ND1 A:HIS104 4.2 40.4 1.0 C2A A:HEM605 4.2 41.1 1.0 C2B A:HEM605 4.2 35.4 1.0 C3C A:HEM605 4.2 32.0 1.0 C3B A:HEM605 4.2 33.9 1.0 CG A:HIS142 4.2 40.8 1.0 C3A A:HEM605 4.3 39.7 1.0 C2D A:HEM605 4.3 38.5 1.0 C2C A:HEM605 4.3 32.4 1.0 C3D A:HEM605 4.3 41.0 1.0 CE1 A:PHE99 4.9 44.2 1.0

Iron binding site 6 out of 6 in the Structure of N-Terminal Hexaheme Fragment of GSU1996


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of N-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe606 b:47.1 occ:1.00 FE A:HEM606 0.0 47.1 1.0 ND A:HEM606 2.0 45.5 1.0 NC A:HEM606 2.0 44.4 1.0 NA A:HEM606 2.0 45.8 1.0 NB A:HEM606 2.0 46.2 1.0 NE2 A:HIS158 2.0 43.7 1.0 SD A:MET129 2.3 40.2 1.0 CE1 A:HIS158 2.9 42.6 1.0 C4D A:HEM606 3.0 45.6 1.0 C4C A:HEM606 3.0 45.2 1.0 C1A A:HEM606 3.0 46.2 1.0 C1D A:HEM606 3.0 44.7 1.0 C1C A:HEM606 3.0 44.1 1.0 C4B A:HEM606 3.0 46.0 1.0 C1B A:HEM606 3.1 47.6 1.0 C4A A:HEM606 3.1 47.2 1.0 CD2 A:HIS158 3.1 43.2 1.0 CE A:MET129 3.1 37.5 1.0 CHA A:HEM606 3.4 46.5 1.0 CG A:MET129 3.4 40.2 1.0 CHD A:HEM606 3.4 44.5 1.0 CHC A:HEM606 3.4 46.0 1.0 CHB A:HEM606 3.5 46.8 1.0 ND1 A:HIS158 4.1 43.5 1.0 CG A:HIS158 4.2 44.1 1.0 C3D A:HEM606 4.2 45.7 1.0 C2D A:HEM606 4.2 45.1 1.0 C2C A:HEM606 4.3 42.8 1.0 C2A A:HEM606 4.3 46.4 1.0 C3C A:HEM606 4.3 42.9 1.0 C3B A:HEM606 4.3 46.8 1.0 C2B A:HEM606 4.3 47.0 1.0 C3A A:HEM606 4.3 47.2 1.0 CB A:MET129 4.8 40.9 1.0

P.R.Pokkuluri, Y.Y.Londer, N.E.Duke, M.Pessanha, X.Yang, V.Orshonsky, L.Orshonsky, J.Erickson, Y.Zagyanskiy, C.A.Salgueiro, M.Schiffer. Structure of A Novel Dodecaheme Cytochrome C From Geobacter Sulfurreducens Reveals An Extended 12NM Protein with Interacting Hemes. J.Struct.Biol. V. 174 223 2011.
ISSN: ISSN 1047-8477
PubMed: 21130881
DOI: 10.1016/J.JSB.2010.11.022