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Iron in PDB 1upd: Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6

Protein crystallography data

The structure of Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6, PDB code: 1upd was solved by I.Bento, P.M.Matias, A.M.Baptista, P.N.Da Costa, W.M.A.M.Van Dongen, L.M.Saraiva, T.R.Schneider, C.M.Soares, M.A.Carrondo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.40
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 61.680, 61.680, 106.120, 90.00, 90.00, 120.00
R / Rfree (%) 14.7 / 19.1

Iron Binding Sites:

The binding sites of Iron atom in the Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6 (pdb code 1upd). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6, PDB code: 1upd:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1upd

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Iron binding site 1 out of 4 in the Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1108

b:14.5
occ:1.00
FE A:HEC1108 0.0 14.5 1.0
NE2 A:HIS34 2.0 14.3 1.0
ND A:HEC1108 2.0 14.8 1.0
NA A:HEC1108 2.0 15.5 1.0
NB A:HEC1108 2.0 14.6 1.0
NC A:HEC1108 2.0 14.0 1.0
NE2 A:HIS22 2.0 14.3 1.0
CE1 A:HIS34 2.9 16.5 1.0
C4A A:HEC1108 3.0 15.6 1.0
CE1 A:HIS22 3.0 14.4 1.0
C1B A:HEC1108 3.0 16.1 1.0
CD2 A:HIS34 3.0 14.5 1.0
C4C A:HEC1108 3.0 13.1 1.0
C1D A:HEC1108 3.0 13.7 1.0
CD2 A:HIS22 3.0 13.9 1.0
C4B A:HEC1108 3.0 14.8 1.0
C1C A:HEC1108 3.0 14.6 1.0
C1A A:HEC1108 3.1 15.3 1.0
C4D A:HEC1108 3.1 15.0 1.0
CHB A:HEC1108 3.4 17.1 1.0
CHD A:HEC1108 3.4 13.6 1.0
CHA A:HEC1108 3.4 15.6 1.0
CHC A:HEC1108 3.4 13.9 1.0
ND1 A:HIS34 4.1 15.3 1.0
ND1 A:HIS22 4.1 14.5 1.0
CG A:HIS34 4.2 14.4 1.0
CG A:HIS22 4.2 14.4 1.0
C2D A:HEC1108 4.2 13.7 1.0
C2B A:HEC1108 4.2 15.5 1.0
C3A A:HEC1108 4.2 16.6 1.0
C3C A:HEC1108 4.2 13.9 1.0
C2A A:HEC1108 4.2 17.0 1.0
C3D A:HEC1108 4.3 14.6 1.0
C2C A:HEC1108 4.3 13.4 1.0
C3B A:HEC1108 4.3 14.1 1.0
CE2 A:PHE20 4.6 13.9 1.0
CD A:PRO5 4.7 17.7 1.0

Iron binding site 2 out of 4 in 1upd

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Iron binding site 2 out of 4 in the Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1109

b:19.5
occ:1.00
FE A:HEC1109 0.0 19.5 1.0
NE2 A:HIS35 2.0 17.4 1.0
NE2 A:HIS52 2.0 19.8 1.0
NA A:HEC1109 2.0 19.6 1.0
ND A:HEC1109 2.0 21.4 1.0
NB A:HEC1109 2.0 18.1 1.0
NC A:HEC1109 2.0 19.9 1.0
CE1 A:HIS52 2.9 22.4 1.0
CE1 A:HIS35 2.9 17.8 1.0
CD2 A:HIS52 3.0 18.9 1.0
C4A A:HEC1109 3.0 18.9 1.0
C1D A:HEC1109 3.0 20.8 1.0
C1B A:HEC1109 3.0 17.8 1.0
C1A A:HEC1109 3.0 20.8 1.0
C4D A:HEC1109 3.0 22.2 1.0
C1C A:HEC1109 3.0 18.5 1.0
CD2 A:HIS35 3.1 18.6 1.0
C4C A:HEC1109 3.1 20.9 1.0
C4B A:HEC1109 3.1 16.8 1.0
CHB A:HEC1109 3.4 17.0 1.0
CHA A:HEC1109 3.4 21.4 1.0
CHD A:HEC1109 3.4 22.4 1.0
CHC A:HEC1109 3.5 17.2 1.0
ND1 A:HIS52 4.1 20.8 1.0
ND1 A:HIS35 4.1 18.3 1.0
CG A:HIS52 4.1 20.0 1.0
CG A:HIS35 4.2 18.7 1.0
C2A A:HEC1109 4.2 19.3 1.0
C2D A:HEC1109 4.2 23.3 1.0
C2C A:HEC1109 4.3 19.6 1.0
C3D A:HEC1109 4.3 23.7 1.0
C3A A:HEC1109 4.3 19.1 1.0
C3C A:HEC1109 4.3 22.6 1.0
C3B A:HEC1109 4.3 16.9 1.0
C2B A:HEC1109 4.3 17.5 1.0

Iron binding site 3 out of 4 in 1upd

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Iron binding site 3 out of 4 in the Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1110

b:13.7
occ:1.00
FE A:HEC1110 0.0 13.7 1.0
NB A:HEC1110 2.0 13.6 1.0
NC A:HEC1110 2.0 13.3 1.0
NA A:HEC1110 2.0 14.0 1.0
NE2 A:HIS25 2.0 14.1 1.0
ND A:HEC1110 2.0 13.3 1.0
NE2 A:HIS83 2.0 13.5 1.0
CE1 A:HIS83 2.9 13.9 1.0
CE1 A:HIS25 3.0 13.0 1.0
CD2 A:HIS25 3.0 14.1 1.0
C1C A:HEC1110 3.0 13.5 1.0
C1A A:HEC1110 3.0 14.3 1.0
C4D A:HEC1110 3.0 14.1 1.0
C4B A:HEC1110 3.0 13.2 1.0
C1D A:HEC1110 3.0 13.3 1.0
C1B A:HEC1110 3.0 14.4 1.0
C4A A:HEC1110 3.1 14.3 1.0
C4C A:HEC1110 3.1 13.2 1.0
CD2 A:HIS83 3.1 13.1 1.0
CHC A:HEC1110 3.4 13.3 1.0
CHA A:HEC1110 3.4 14.3 1.0
CHD A:HEC1110 3.4 13.4 1.0
CHB A:HEC1110 3.5 14.2 1.0
ND1 A:HIS83 4.1 13.9 1.0
ND1 A:HIS25 4.1 14.4 1.0
CG A:HIS25 4.1 13.7 1.0
CG A:HIS83 4.2 12.5 1.0
C3B A:HEC1110 4.3 14.2 1.0
C3D A:HEC1110 4.3 13.9 1.0
C2D A:HEC1110 4.3 13.2 1.0
C2A A:HEC1110 4.3 14.8 1.0
C2B A:HEC1110 4.3 14.4 1.0
C2C A:HEC1110 4.3 14.3 1.0
C3C A:HEC1110 4.3 14.0 1.0
C3A A:HEC1110 4.3 14.9 1.0

Iron binding site 4 out of 4 in 1upd

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Iron binding site 4 out of 4 in the Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Oxidized Structure of Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774 at pH 7.6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1111

b:17.1
occ:1.00
FE A:HEC1111 0.0 17.1 1.0
ND A:HEC1111 2.0 16.7 1.0
NA A:HEC1111 2.0 17.8 1.0
NC A:HEC1111 2.0 16.2 1.0
NB A:HEC1111 2.0 18.1 1.0
NE2 A:HIS69 2.0 15.9 1.0
NE2 A:HIS106 2.0 16.8 1.0
CE1 A:HIS106 3.0 16.6 1.0
C1A A:HEC1111 3.0 18.9 1.0
C4C A:HEC1111 3.0 15.3 1.0
CD2 A:HIS69 3.0 16.5 1.0
C1C A:HEC1111 3.0 15.7 1.0
C1D A:HEC1111 3.0 16.2 1.0
C1B A:HEC1111 3.0 18.2 1.0
C4D A:HEC1111 3.0 16.7 1.0
C4A A:HEC1111 3.0 18.4 1.0
CD2 A:HIS106 3.1 17.3 1.0
C4B A:HEC1111 3.1 17.0 1.0
CE1 A:HIS69 3.1 16.8 1.0
CHA A:HEC1111 3.4 17.7 1.0
CHD A:HEC1111 3.4 15.9 1.0
CHC A:HEC1111 3.4 16.6 1.0
CHB A:HEC1111 3.4 20.0 1.0
ND1 A:HIS106 4.1 17.4 1.0
ND1 A:HIS69 4.2 16.8 1.0
CG A:HIS106 4.2 17.2 1.0
CG A:HIS69 4.2 17.0 1.0
C3C A:HEC1111 4.2 14.2 1.0
C2A A:HEC1111 4.2 19.8 1.0
C2C A:HEC1111 4.3 15.5 1.0
C2D A:HEC1111 4.3 15.8 1.0
C3B A:HEC1111 4.3 18.3 1.0
C2B A:HEC1111 4.3 19.5 1.0
C3A A:HEC1111 4.3 19.6 1.0
C3D A:HEC1111 4.3 16.4 1.0
O A:HOH2130 4.8 37.9 1.0
CE2 A:TYR65 5.0 25.9 1.0

Reference:

I.Bento, P.M.Matias, A.M.Baptista, P.N.Da Costa, W.M.A.M.Van Dongen, L.M.Saraiva, T.R.Schneider, C.M.Soares, M.A.Carrondo. Molecular Basis For Redox-Bohr and Cooperative Effects in Cytochrome C3 From Desulfovibrio Desulfuricans Atcc 27774: Crystallographic and Modeling Studies of Oxidized and Reduced High-Resolution Structures at pH 7.6 Proteins V. 54 135 2004.
ISSN: ISSN 0887-3585
PubMed: 14705030
DOI: 10.1002/PROT.10431
Page generated: Sun Dec 13 14:33:42 2020

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