Iron in PDB 1sp3: Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis

The structure of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis, PDB code: 1sp3 was solved by C.G.Mowat, E.Rothery, C.S.Miles, L.Mciver, M.K.Doherty, K.Drewette, P.Taylor, M.D.Walkinshaw, S.K.Chapman, G.A.Reid, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.77 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.590, 61.767, 185.237, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 25.2

The binding sites of Iron atom in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis (pdb code 1sp3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis, PDB code: 1sp3:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:35.8 occ:1.00 FE A:HEM801 0.0 35.8 1.0 NC A:HEM801 2.0 34.7 1.0 ND A:HEM801 2.0 30.6 1.0 NA A:HEM801 2.0 32.9 1.0 NE2 A:HIS26 2.1 29.0 1.0 NB A:HEM801 2.1 35.9 1.0 NE2 A:HIS4 2.1 30.3 1.0 C4D A:HEM801 3.0 29.5 1.0 C1A A:HEM801 3.0 34.1 1.0 C4C A:HEM801 3.0 32.9 1.0 CD2 A:HIS4 3.0 28.5 1.0 CD2 A:HIS26 3.0 30.2 1.0 C1D A:HEM801 3.0 34.6 1.0 C1C A:HEM801 3.0 34.0 1.0 C4A A:HEM801 3.1 31.7 1.0 C1B A:HEM801 3.1 32.8 1.0 CE1 A:HIS26 3.1 31.4 1.0 C4B A:HEM801 3.1 35.1 1.0 CE1 A:HIS4 3.2 33.4 1.0 CHA A:HEM801 3.3 32.4 1.0 CHD A:HEM801 3.4 27.7 1.0 CHB A:HEM801 3.4 25.7 1.0 CHC A:HEM801 3.5 29.3 1.0 ND1 A:HIS26 4.2 27.7 1.0 CG A:HIS26 4.2 31.1 1.0 CG A:HIS4 4.2 35.5 1.0 C2A A:HEM801 4.2 34.3 1.0 C3C A:HEM801 4.2 35.1 1.0 C3D A:HEM801 4.2 29.0 1.0 C2C A:HEM801 4.2 31.0 1.0 ND1 A:HIS4 4.2 33.4 1.0 C3A A:HEM801 4.2 32.1 1.0 C2D A:HEM801 4.3 34.8 1.0 C3B A:HEM801 4.3 33.9 1.0 C2B A:HEM801 4.3 36.1 1.0

Iron binding site 2 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe802 b:38.5 occ:1.00 FE A:HEM802 0.0 38.5 1.0 NB A:HEM802 2.0 31.9 1.0 ND A:HEM802 2.1 32.7 1.0 NA A:HEM802 2.1 34.6 1.0 NC A:HEM802 2.1 35.0 1.0 NZ A:LYS56 2.2 26.0 1.0 S A:SCN810 2.4 39.4 1.0 CE A:LYS56 2.9 27.4 1.0 C4B A:HEM802 3.1 31.8 1.0 C1D A:HEM802 3.1 27.4 1.0 C1B A:HEM802 3.1 31.5 1.0 C4C A:HEM802 3.1 32.9 1.0 C1C A:HEM802 3.1 32.7 1.0 C4A A:HEM802 3.1 32.9 1.0 C4D A:HEM802 3.2 30.3 1.0 C1A A:HEM802 3.2 35.8 1.0 C A:SCN810 3.3 42.5 1.0 CHD A:HEM802 3.4 29.9 1.0 CHC A:HEM802 3.4 35.1 1.0 CHB A:HEM802 3.5 29.6 1.0 CHA A:HEM802 3.5 34.6 1.0 CD A:LYS56 3.8 30.0 1.0 N A:SCN810 4.2 41.3 1.0 C3B A:HEM802 4.3 31.4 1.0 C2B A:HEM802 4.3 30.8 1.0 C2D A:HEM802 4.3 29.6 1.0 C2C A:HEM802 4.4 35.0 1.0 C3C A:HEM802 4.4 35.4 1.0 C3D A:HEM802 4.4 31.7 1.0 C2A A:HEM802 4.4 33.9 1.0 C3A A:HEM802 4.4 32.4 1.0 CG A:LYS56 4.8 29.9 1.0 O A:HOH1207 5.0 62.3 1.0

Iron binding site 3 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe803 b:33.0 occ:1.00 FE A:HEM803 0.0 33.0 1.0 NB A:HEM803 1.9 29.5 1.0 NE2 A:HIS102 2.0 30.4 1.0 NE2 A:HIS190 2.0 27.4 1.0 ND A:HEM803 2.0 31.8 1.0 NA A:HEM803 2.1 28.1 1.0 NC A:HEM803 2.1 30.0 1.0 CE1 A:HIS102 2.8 27.3 1.0 C4B A:HEM803 2.9 30.0 1.0 C1B A:HEM803 2.9 28.7 1.0 CE1 A:HIS190 2.9 29.1 1.0 C1D A:HEM803 3.0 29.9 1.0 CD2 A:HIS190 3.0 23.8 1.0 C4D A:HEM803 3.0 32.4 1.0 CD2 A:HIS102 3.1 26.8 1.0 C4C A:HEM803 3.1 26.8 1.0 C4A A:HEM803 3.1 28.6 1.0 C1A A:HEM803 3.1 30.3 1.0 C1C A:HEM803 3.1 27.0 1.0 CHD A:HEM803 3.4 23.4 1.0 CHC A:HEM803 3.4 26.4 1.0 CHB A:HEM803 3.4 24.2 1.0 CHA A:HEM803 3.4 28.7 1.0 ND1 A:HIS102 4.0 27.9 1.0 ND1 A:HIS190 4.1 24.3 1.0 C3B A:HEM803 4.1 29.1 1.0 CG A:HIS190 4.1 25.9 1.0 C2B A:HEM803 4.1 27.5 1.0 CG A:HIS102 4.1 28.1 1.0 C3D A:HEM803 4.2 28.1 1.0 C2D A:HEM803 4.2 27.9 1.0 C2C A:HEM803 4.3 30.4 1.0 C3C A:HEM803 4.4 29.7 1.0 C2A A:HEM803 4.4 31.9 1.0 C3A A:HEM803 4.4 28.7 1.0 CMA A:HEM801 5.0 33.6 1.0

Iron binding site 4 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe804 b:30.6 occ:1.00 FE A:HEM804 0.0 30.6 1.0 NC A:HEM804 2.0 25.4 1.0 NE2 A:HIS38 2.0 29.1 1.0 NA A:HEM804 2.0 24.6 1.0 NB A:HEM804 2.0 23.3 1.0 NE2 A:HIS143 2.1 27.4 1.0 ND A:HEM804 2.1 26.3 1.0 CE1 A:HIS38 2.9 34.0 1.0 C4C A:HEM804 3.0 25.6 1.0 CE1 A:HIS143 3.0 20.5 1.0 C1C A:HEM804 3.0 23.9 1.0 C1A A:HEM804 3.0 24.1 1.0 C4B A:HEM804 3.0 23.4 1.0 C1B A:HEM804 3.0 21.1 1.0 C4D A:HEM804 3.1 28.6 1.0 CD2 A:HIS38 3.1 29.3 1.0 CD2 A:HIS143 3.1 21.9 1.0 C4A A:HEM804 3.1 23.4 1.0 C1D A:HEM804 3.1 23.9 1.0 CHA A:HEM804 3.4 23.7 1.0 CHC A:HEM804 3.4 23.0 1.0 CHB A:HEM804 3.4 22.7 1.0 CHD A:HEM804 3.4 22.9 1.0 ND1 A:HIS38 4.1 29.3 1.0 ND1 A:HIS143 4.1 25.5 1.0 CG A:HIS38 4.2 30.2 1.0 C3C A:HEM804 4.2 22.4 1.0 CG A:HIS143 4.2 28.4 1.0 C2C A:HEM804 4.2 22.3 1.0 C2B A:HEM804 4.3 23.1 1.0 C2A A:HEM804 4.3 24.5 1.0 C3B A:HEM804 4.3 24.7 1.0 C3A A:HEM804 4.3 25.5 1.0 C3D A:HEM804 4.3 27.8 1.0 C2D A:HEM804 4.3 24.6 1.0

Iron binding site 5 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe805 b:30.0 occ:1.00 FE A:HEM805 0.0 30.0 1.0 NB A:HEM805 2.0 24.9 1.0 NE2 A:HIS185 2.0 22.1 1.0 ND A:HEM805 2.0 23.4 1.0 NA A:HEM805 2.1 25.8 1.0 NE2 A:HIS400 2.1 24.6 1.0 NC A:HEM805 2.1 25.4 1.0 CE1 A:HIS185 2.9 21.7 1.0 C1B A:HEM805 3.0 27.0 1.0 CE1 A:HIS400 3.0 24.3 1.0 C4C A:HEM805 3.0 23.6 1.0 C4A A:HEM805 3.0 23.5 1.0 C1A A:HEM805 3.1 26.9 1.0 C4B A:HEM805 3.1 25.3 1.0 C4D A:HEM805 3.1 28.6 1.0 CD2 A:HIS185 3.1 19.8 1.0 C1D A:HEM805 3.1 24.4 1.0 C1C A:HEM805 3.1 24.4 1.0 CD2 A:HIS400 3.1 26.4 1.0 CHB A:HEM805 3.4 21.8 1.0 CHD A:HEM805 3.4 26.4 1.0 CHA A:HEM805 3.4 26.9 1.0 CHC A:HEM805 3.5 23.7 1.0 ND1 A:HIS185 4.1 26.0 1.0 ND1 A:HIS400 4.1 25.6 1.0 CG A:HIS185 4.2 26.3 1.0 C2B A:HEM805 4.2 24.0 1.0 CG A:HIS400 4.2 25.9 1.0 C3C A:HEM805 4.2 22.1 1.0 C3B A:HEM805 4.2 26.5 1.0 C3A A:HEM805 4.3 27.7 1.0 C2A A:HEM805 4.3 29.9 1.0 C2C A:HEM805 4.3 27.2 1.0 C3D A:HEM805 4.3 23.8 1.0 C2D A:HEM805 4.3 17.1 1.0

Iron binding site 6 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe806 b:32.2 occ:1.00 FE A:HEM806 0.0 32.2 1.0 NE2 A:HIS171 1.9 25.2 1.0 NC A:HEM806 2.0 26.8 1.0 NA A:HEM806 2.0 27.3 1.0 NE2 A:HIS213 2.0 27.2 1.0 ND A:HEM806 2.1 31.1 1.0 NB A:HEM806 2.1 27.6 1.0 CD2 A:HIS171 2.9 22.3 1.0 CE1 A:HIS213 3.0 30.5 1.0 CE1 A:HIS171 3.0 25.0 1.0 C4C A:HEM806 3.0 29.3 1.0 C1A A:HEM806 3.0 35.0 1.0 C1C A:HEM806 3.0 28.1 1.0 C4D A:HEM806 3.0 32.5 1.0 C4A A:HEM806 3.0 30.5 1.0 C4B A:HEM806 3.1 27.5 1.0 C1B A:HEM806 3.1 23.6 1.0 C1D A:HEM806 3.1 31.5 1.0 CD2 A:HIS213 3.1 28.8 1.0 CHD A:HEM806 3.4 27.6 1.0 CHA A:HEM806 3.4 35.1 1.0 CHC A:HEM806 3.4 26.6 1.0 CHB A:HEM806 3.4 24.8 1.0 CG A:HIS171 4.0 23.6 1.0 ND1 A:HIS171 4.0 21.8 1.0 ND1 A:HIS213 4.1 30.7 1.0 CG A:HIS213 4.2 32.0 1.0 C3C A:HEM806 4.2 29.3 1.0 C2A A:HEM806 4.2 34.5 1.0 C2C A:HEM806 4.2 27.8 1.0 C3A A:HEM806 4.2 29.3 1.0 C2B A:HEM806 4.3 25.8 1.0 C3B A:HEM806 4.3 27.2 1.0 C3D A:HEM806 4.3 35.8 1.0 C2D A:HEM806 4.3 31.6 1.0

Iron binding site 7 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe807 b:32.2 occ:1.00 FE A:HEM807 0.0 32.2 1.0 ND A:HEM807 2.0 28.3 1.0 NE2 A:HIS236 2.0 30.3 1.0 NA A:HEM807 2.0 32.1 1.0 NB A:HEM807 2.0 27.1 1.0 NE2 A:HIS218 2.1 25.7 1.0 NC A:HEM807 2.1 27.3 1.0 CE1 A:HIS236 2.7 29.7 1.0 C4D A:HEM807 2.9 28.8 1.0 C1A A:HEM807 3.0 29.8 1.0 CD2 A:HIS218 3.0 25.7 1.0 C1D A:HEM807 3.0 26.4 1.0 C1B A:HEM807 3.0 25.6 1.0 C4C A:HEM807 3.0 25.3 1.0 C4A A:HEM807 3.1 27.9 1.0 C4B A:HEM807 3.1 27.6 1.0 CE1 A:HIS218 3.1 28.3 1.0 C1C A:HEM807 3.1 23.3 1.0 CD2 A:HIS236 3.2 29.9 1.0 CHA A:HEM807 3.2 27.2 1.0 CHD A:HEM807 3.4 19.5 1.0 CHB A:HEM807 3.4 23.7 1.0 CHC A:HEM807 3.5 22.9 1.0 ND1 A:HIS236 3.9 28.4 1.0 C3D A:HEM807 4.2 26.4 1.0 CG A:HIS218 4.2 30.7 1.0 CG A:HIS236 4.2 29.1 1.0 C2A A:HEM807 4.2 30.2 1.0 ND1 A:HIS218 4.2 25.0 1.0 C2B A:HEM807 4.2 26.6 1.0 C2D A:HEM807 4.2 21.6 1.0 C3B A:HEM807 4.3 23.1 1.0 C3A A:HEM807 4.3 27.8 1.0 C3C A:HEM807 4.3 27.8 1.0 C2C A:HEM807 4.3 27.4 1.0 CG A:PRO217 4.6 30.3 1.0

Iron binding site 8 out of 8 in the Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Octaheme Cytochrome C From Shewanella Oneidensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe808 b:31.3 occ:1.00 FE A:HEM808 0.0 31.3 1.0 NE2 A:HIS226 2.0 30.5 1.0 NC A:HEM808 2.0 27.1 1.0 ND A:HEM808 2.0 27.3 1.0 NA A:HEM808 2.1 31.8 1.0 NE2 A:HIS415 2.1 28.6 1.0 NB A:HEM808 2.1 31.0 1.0 CD2 A:HIS226 2.9 26.9 1.0 C4C A:HEM808 3.0 25.8 1.0 CE1 A:HIS226 3.0 32.9 1.0 C1D A:HEM808 3.0 25.0 1.0 CD2 A:HIS415 3.0 23.1 1.0 C4D A:HEM808 3.0 29.5 1.0 C1B A:HEM808 3.0 28.6 1.0 C4A A:HEM808 3.1 30.1 1.0 CE1 A:HIS415 3.1 28.4 1.0 C1C A:HEM808 3.1 28.3 1.0 C1A A:HEM808 3.1 29.4 1.0 C4B A:HEM808 3.1 27.8 1.0 CHD A:HEM808 3.3 21.0 1.0 CHB A:HEM808 3.4 31.4 1.0 CHA A:HEM808 3.4 29.1 1.0 CHC A:HEM808 3.4 28.5 1.0 ND1 A:HIS226 4.1 32.1 1.0 CG A:HIS226 4.1 29.5 1.0 ND1 A:HIS415 4.1 27.4 1.0 CG A:HIS415 4.2 27.8 1.0 C2D A:HEM808 4.2 22.9 1.0 C3D A:HEM808 4.2 25.2 1.0 C3C A:HEM808 4.2 24.1 1.0 C2C A:HEM808 4.3 24.7 1.0 C2B A:HEM808 4.3 33.5 1.0 C3B A:HEM808 4.3 25.7 1.0 C3A A:HEM808 4.3 30.7 1.0 C2A A:HEM808 4.3 34.5 1.0 O A:HOH1265 4.9 45.3 1.0

C.G.Mowat, E.Rothery, C.S.Miles, L.Mciver, M.K.Doherty, K.Drewette, P.Taylor, M.D.Walkinshaw, S.K.Chapman, G.A.Reid. Octaheme Tetrathionate Reductase Is A Respiratory Enzyme with Novel Heme Ligation. Nat.Struct.Mol.Biol. V. 11 1023 2004.
ISSN: ISSN 1545-9993
PubMed: 15361860
DOI: 10.1038/NSMB827