Iron in PDB 3oue: Structure of C-Terminal Hexaheme Fragment of GSU1996

The structure of Structure of C-Terminal Hexaheme Fragment of GSU1996, PDB code: 3oue 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)	28.01 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.800, 66.400, 94.600, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.1

The binding sites of Iron atom in the Structure of C-Terminal Hexaheme Fragment of GSU1996 (pdb code 3oue). 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 C-Terminal Hexaheme Fragment of GSU1996, PDB code: 3oue:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Structure of C-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 C-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe607 b:33.5 occ:1.00 FE A:HEM607 0.0 33.5 1.0 NB A:HEM607 2.0 32.2 1.0 NA A:HEM607 2.0 33.0 1.0 NC A:HEM607 2.0 33.0 1.0 ND A:HEM607 2.0 34.1 1.0 NE2 A:HIS194 2.0 36.1 1.0 NE2 A:HIS181 2.0 33.7 1.0 CE1 A:HIS194 3.0 37.4 1.0 CE1 A:HIS181 3.0 29.4 1.0 C1B A:HEM607 3.0 32.6 1.0 C4A A:HEM607 3.0 34.4 1.0 C4C A:HEM607 3.0 33.4 1.0 C1D A:HEM607 3.0 35.2 1.0 C1A A:HEM607 3.0 36.3 1.0 CD2 A:HIS194 3.0 35.0 1.0 C4B A:HEM607 3.0 34.0 1.0 C1C A:HEM607 3.1 32.0 1.0 C4D A:HEM607 3.1 35.9 1.0 CD2 A:HIS181 3.1 29.6 1.0 CHB A:HEM607 3.4 34.2 1.0 CHD A:HEM607 3.4 34.6 1.0 CHA A:HEM607 3.5 35.8 1.0 CHC A:HEM607 3.5 32.8 1.0 ND1 A:HIS194 4.1 37.5 1.0 ND1 A:HIS181 4.2 31.6 1.0 CG A:HIS194 4.2 38.7 1.0 CG A:HIS181 4.2 32.9 1.0 C3A A:HEM607 4.3 36.8 1.0 C2A A:HEM607 4.3 38.8 1.0 C2B A:HEM607 4.3 33.9 1.0 C2D A:HEM607 4.3 36.7 1.0 C3C A:HEM607 4.3 31.9 1.0 C3B A:HEM607 4.3 32.0 1.0 C3D A:HEM607 4.3 37.9 1.0 C2C A:HEM607 4.3 31.5 1.0 CB A:PRO164 4.8 47.4 1.0 CE2 A:PHE179 4.9 34.3 1.0 CG A:PRO164 4.9 48.0 1.0

Iron binding site 2 out of 6 in the Structure of C-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 C-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe608 b:35.7 occ:1.00 FE A:HEM608 0.0 35.7 1.0 NB A:HEM608 1.9 32.1 1.0 ND A:HEM608 1.9 31.5 1.0 NC A:HEM608 2.0 33.9 1.0 NA A:HEM608 2.0 33.4 1.0 NE2 A:HIS184 2.0 34.6 1.0 NE2 A:HIS222 2.0 37.6 1.0 CE1 A:HIS222 2.8 42.1 1.0 C4B A:HEM608 3.0 34.5 1.0 C1B A:HEM608 3.0 34.8 1.0 CE1 A:HIS184 3.0 30.8 1.0 C4D A:HEM608 3.0 34.4 1.0 C1D A:HEM608 3.0 32.6 1.0 C1C A:HEM608 3.0 33.4 1.0 C4C A:HEM608 3.0 33.7 1.0 C4A A:HEM608 3.0 34.2 1.0 C1A A:HEM608 3.1 32.8 1.0 CD2 A:HIS184 3.1 33.7 1.0 CD2 A:HIS222 3.2 43.4 1.0 CHC A:HEM608 3.4 34.9 1.0 CHB A:HEM608 3.4 35.0 1.0 CHA A:HEM608 3.4 34.4 1.0 CHD A:HEM608 3.4 34.0 1.0 ND1 A:HIS222 4.1 44.0 1.0 ND1 A:HIS184 4.2 31.7 1.0 C3B A:HEM608 4.2 32.0 1.0 C2B A:HEM608 4.2 34.2 1.0 C2D A:HEM608 4.2 33.4 1.0 C3D A:HEM608 4.2 32.2 1.0 CG A:HIS184 4.2 32.6 1.0 CG A:HIS222 4.3 45.5 1.0 C2C A:HEM608 4.3 34.0 1.0 C3C A:HEM608 4.3 33.7 1.0 C3A A:HEM608 4.3 34.3 1.0 C2A A:HEM608 4.3 34.3 1.0 CE1 A:PHE179 5.0 31.6 1.0

Iron binding site 3 out of 6 in the Structure of C-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 C-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe609 b:45.2 occ:1.00 FE A:HEM609 0.0 45.2 1.0 NA A:HEM609 2.0 50.5 1.0 NC A:HEM609 2.0 45.3 1.0 NE2 A:HIS238 2.0 44.0 1.0 ND A:HEM609 2.0 48.4 1.0 NB A:HEM609 2.0 47.9 1.0 SD A:MET209 2.3 50.6 1.0 CD2 A:HIS238 3.0 42.9 1.0 CE1 A:HIS238 3.0 44.1 1.0 C4C A:HEM609 3.0 44.6 1.0 C1A A:HEM609 3.0 52.7 1.0 C4A A:HEM609 3.0 52.0 1.0 C1D A:HEM609 3.0 47.0 1.0 C1B A:HEM609 3.0 48.4 1.0 C4D A:HEM609 3.0 49.0 1.0 C1C A:HEM609 3.1 45.1 1.0 C4B A:HEM609 3.1 48.1 1.0 CG A:MET209 3.4 56.8 1.0 CHD A:HEM609 3.4 44.1 1.0 CHB A:HEM609 3.4 50.4 1.0 CHA A:HEM609 3.4 50.5 1.0 CHC A:HEM609 3.5 47.2 1.0 CE A:MET209 3.6 50.2 1.0 CG A:HIS238 4.1 42.1 1.0 ND1 A:HIS238 4.1 42.7 1.0 C2A A:HEM609 4.2 54.0 1.0 C3A A:HEM609 4.3 53.4 1.0 C3C A:HEM609 4.3 43.9 1.0 C3D A:HEM609 4.3 49.5 1.0 C2D A:HEM609 4.3 48.0 1.0 C2C A:HEM609 4.3 44.1 1.0 C2B A:HEM609 4.3 48.9 1.0 C3B A:HEM609 4.3 48.3 1.0 CB A:MET209 4.8 60.3 1.0 CE A:MET212 5.0 58.0 1.0

Iron binding site 4 out of 6 in the Structure of C-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 C-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe610 b:38.1 occ:1.00 FE A:HEM610 0.0 38.1 1.0 ND A:HEM610 2.0 37.6 1.0 NC A:HEM610 2.0 36.6 1.0 NA A:HEM610 2.0 37.0 1.0 NB A:HEM610 2.0 37.7 1.0 NE2 A:HIS259 2.0 35.6 1.0 NE2 A:HIS272 2.0 39.8 1.0 CE1 A:HIS272 3.0 41.9 1.0 C1D A:HEM610 3.0 38.0 1.0 C4C A:HEM610 3.0 34.9 1.0 CE1 A:HIS259 3.0 34.1 1.0 C4A A:HEM610 3.0 39.5 1.0 C1B A:HEM610 3.1 37.8 1.0 C4D A:HEM610 3.1 38.2 1.0 CD2 A:HIS259 3.1 32.4 1.0 C1C A:HEM610 3.1 36.4 1.0 C4B A:HEM610 3.1 36.8 1.0 C1A A:HEM610 3.1 39.3 1.0 CD2 A:HIS272 3.2 42.5 1.0 CHD A:HEM610 3.4 36.1 1.0 CHB A:HEM610 3.4 38.6 1.0 CHC A:HEM610 3.5 38.5 1.0 CHA A:HEM610 3.5 38.0 1.0 ND1 A:HIS272 4.2 42.8 1.0 ND1 A:HIS259 4.2 33.9 1.0 CG A:HIS259 4.2 34.3 1.0 C2D A:HEM610 4.2 38.1 1.0 C3C A:HEM610 4.3 34.8 1.0 C3D A:HEM610 4.3 38.5 1.0 C3A A:HEM610 4.3 39.1 1.0 CG A:HIS272 4.3 43.4 1.0 C3B A:HEM610 4.3 37.1 1.0 C2C A:HEM610 4.3 34.6 1.0 C2B A:HEM610 4.3 38.9 1.0 C2A A:HEM610 4.3 39.7 1.0

Iron binding site 5 out of 6 in the Structure of C-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 C-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe611 b:30.7 occ:1.00 FE A:HEM611 0.0 30.7 1.0 ND A:HEM611 1.9 29.3 1.0 NC A:HEM611 1.9 29.6 1.0 NA A:HEM611 2.0 30.1 1.0 NB A:HEM611 2.0 28.5 1.0 NE2 A:HIS262 2.0 32.9 1.0 NE2 A:HIS300 2.0 29.0 1.0 CE1 A:HIS300 2.9 28.6 1.0 C1D A:HEM611 3.0 32.2 1.0 CE1 A:HIS262 3.0 35.3 1.0 C4D A:HEM611 3.0 31.2 1.0 C4C A:HEM611 3.0 29.6 1.0 C1A A:HEM611 3.0 32.8 1.0 C1C A:HEM611 3.0 30.6 1.0 C4A A:HEM611 3.1 30.6 1.0 C1B A:HEM611 3.1 29.1 1.0 C4B A:HEM611 3.1 30.0 1.0 CD2 A:HIS262 3.1 32.9 1.0 CD2 A:HIS300 3.1 27.1 1.0 CHD A:HEM611 3.3 29.5 1.0 CHA A:HEM611 3.4 30.7 1.0 CHB A:HEM611 3.4 28.0 1.0 CHC A:HEM611 3.5 29.1 1.0 ND1 A:HIS300 4.1 28.4 1.0 ND1 A:HIS262 4.1 32.7 1.0 C2D A:HEM611 4.2 29.3 1.0 C3D A:HEM611 4.2 30.8 1.0 CG A:HIS262 4.2 33.5 1.0 CG A:HIS300 4.2 29.4 1.0 C3C A:HEM611 4.3 30.8 1.0 C2C A:HEM611 4.3 30.0 1.0 C3B A:HEM611 4.3 29.3 1.0 C2A A:HEM611 4.3 34.3 1.0 C3A A:HEM611 4.3 33.2 1.0 C2B A:HEM611 4.3 29.9 1.0

Iron binding site 6 out of 6 in the Structure of C-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 C-Terminal Hexaheme Fragment of GSU1996 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe612 b:32.3 occ:1.00 FE A:HEM612 0.0 32.3 1.0 ND A:HEM612 1.9 33.6 1.0 NB A:HEM612 2.0 33.3 1.0 NC A:HEM612 2.0 33.1 1.0 NA A:HEM612 2.0 32.3 1.0 NE2 A:HIS316 2.0 35.7 1.0 SD A:MET287 2.3 32.0 1.0 CE1 A:HIS316 2.9 35.8 1.0 C1A A:HEM612 3.0 34.3 1.0 C1D A:HEM612 3.0 34.7 1.0 C1B A:HEM612 3.0 33.1 1.0 C4B A:HEM612 3.0 34.4 1.0 C4D A:HEM612 3.0 34.8 1.0 C4C A:HEM612 3.0 33.3 1.0 C1C A:HEM612 3.0 33.2 1.0 C4A A:HEM612 3.0 32.3 1.0 CD2 A:HIS316 3.1 37.2 1.0 CG A:MET287 3.4 32.6 1.0 CE A:MET287 3.4 31.0 1.0 CHA A:HEM612 3.4 34.7 1.0 CHC A:HEM612 3.4 33.7 1.0 CHD A:HEM612 3.4 34.9 1.0 CHB A:HEM612 3.4 32.1 1.0 ND1 A:HIS316 4.1 38.5 1.0 CG A:HIS316 4.2 39.2 1.0 C2D A:HEM612 4.2 33.8 1.0 C2B A:HEM612 4.3 32.3 1.0 C3D A:HEM612 4.3 32.6 1.0 C2A A:HEM612 4.3 34.5 1.0 C3B A:HEM612 4.3 33.7 1.0 C3C A:HEM612 4.3 33.9 1.0 C2C A:HEM612 4.3 33.0 1.0 C3A A:HEM612 4.3 34.8 1.0 CB A:MET287 4.8 31.6 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