Iron in PDB 8rv0: Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite

Protein crystallography data

The structure of Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite, PDB code: 8rv0 was solved by K.M.Polyakov, T.N.Safonova, E.Osipov, A.N.Popov, T.V.Tikhonova, V.O.Popov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.60 / 1.55
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 114.44, 114.44, 65.23, 90, 90, 120
R / Rfree (%) 20.3 / 25.5

Other elements in 8rv0:

The structure of Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite (pdb code 8rv0). 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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite, PDB code: 8rv0:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 8rv0

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Iron binding site 1 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe601

b:24.9
occ:1.00
FE Y:HEC601 0.0 24.9 1.0
ND Y:HEC601 1.8 12.3 1.0
NB Y:HEC601 2.0 20.7 1.0
NE2 Y:HIS46 2.0 27.1 1.0
NE2 Y:HIS73 2.0 23.5 1.0
NC Y:HEC601 2.1 21.3 1.0
NA Y:HEC601 2.1 20.6 1.0
C1D Y:HEC601 2.8 25.5 1.0
C4D Y:HEC601 2.8 24.6 1.0
CD2 Y:HIS73 2.9 27.9 1.0
CD2 Y:HIS46 3.0 27.5 1.0
C4B Y:HEC601 3.0 20.7 1.0
CE1 Y:HIS46 3.0 32.0 1.0
C1C Y:HEC601 3.1 20.7 1.0
C1B Y:HEC601 3.1 23.0 1.0
C1A Y:HEC601 3.1 25.5 1.0
C4C Y:HEC601 3.1 22.2 1.0
C4A Y:HEC601 3.1 23.3 1.0
CE1 Y:HIS73 3.1 26.9 1.0
CHD Y:HEC601 3.3 19.0 1.0
CHA Y:HEC601 3.4 21.4 1.0
CHB Y:HEC601 3.5 26.5 1.0
CHC Y:HEC601 3.5 21.9 1.0
CG Y:HIS73 4.1 28.4 1.0
C3D Y:HEC601 4.1 24.2 1.0
CG Y:HIS46 4.1 27.2 1.0
ND1 Y:HIS46 4.1 32.0 1.0
C2D Y:HEC601 4.2 26.0 1.0
ND1 Y:HIS73 4.2 25.8 1.0
C3B Y:HEC601 4.2 27.3 1.0
C2B Y:HEC601 4.3 23.8 1.0
C3C Y:HEC601 4.4 23.8 1.0
C2C Y:HEC601 4.4 24.4 1.0
C3A Y:HEC601 4.4 26.1 1.0
C2A Y:HEC601 4.4 27.6 1.0
O Y:HOH929 4.8 32.1 1.0
CMA Y:HEC602 5.0 23.0 1.0

Iron binding site 2 out of 8 in 8rv0

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Iron binding site 2 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe602

b:22.3
occ:1.00
FE Y:HEC602 0.0 22.3 1.0
NA Y:HEC602 1.8 10.4 1.0
NE2 Y:HIS67 2.0 22.9 1.0
NE2 Y:HIS250 2.0 23.5 1.0
NC Y:HEC602 2.0 19.6 1.0
ND Y:HEC602 2.0 20.4 1.0
NB Y:HEC602 2.1 17.4 1.0
C4A Y:HEC602 2.7 24.6 1.0
CD2 Y:HIS250 2.8 24.9 1.0
CE1 Y:HIS67 2.9 23.3 1.0
C4C Y:HEC602 2.9 18.0 1.0
C1A Y:HEC602 3.0 18.2 1.0
C1D Y:HEC602 3.0 19.5 1.0
CD2 Y:HIS67 3.0 28.8 1.0
C1B Y:HEC602 3.0 20.5 1.0
C4B Y:HEC602 3.1 18.8 1.0
CE1 Y:HIS250 3.1 22.2 1.0
C4D Y:HEC602 3.1 18.0 1.0
C1C Y:HEC602 3.1 21.3 1.0
CHB Y:HEC602 3.3 15.8 1.0
CHD Y:HEC602 3.3 19.3 1.0
CHC Y:HEC602 3.5 20.9 1.0
CHA Y:HEC602 3.6 18.7 1.0
CG Y:HIS250 4.0 20.5 1.0
ND1 Y:HIS67 4.0 24.0 1.0
ND1 Y:HIS250 4.1 24.3 1.0
CG Y:HIS67 4.1 23.6 1.0
C3C Y:HEC602 4.2 21.6 1.0
C3A Y:HEC602 4.2 18.6 1.0
C2A Y:HEC602 4.2 18.5 1.0
C2D Y:HEC602 4.3 21.0 1.0
C2C Y:HEC602 4.3 20.8 1.0
C3D Y:HEC602 4.3 16.1 1.0
C2B Y:HEC602 4.4 20.1 1.0
C3B Y:HEC602 4.4 19.4 1.0

Iron binding site 3 out of 8 in 8rv0

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Iron binding site 3 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe603

b:26.0
occ:1.00
FE Y:HEC603 0.0 26.0 1.0
NE2 Y:HIS58 1.8 25.4 1.0
NE2 Y:HIS95 1.9 25.6 1.0
ND Y:HEC603 2.1 27.4 1.0
NC Y:HEC603 2.1 26.3 1.0
NA Y:HEC603 2.1 30.4 1.0
NB Y:HEC603 2.1 26.5 1.0
CD2 Y:HIS58 2.7 30.2 1.0
CD2 Y:HIS95 2.9 19.0 1.0
CE1 Y:HIS95 2.9 22.8 1.0
CE1 Y:HIS58 3.0 28.0 1.0
C4A Y:HEC603 3.0 30.1 1.0
C4D Y:HEC603 3.0 33.2 1.0
C4C Y:HEC603 3.1 30.2 1.0
C1C Y:HEC603 3.1 27.9 1.0
C1A Y:HEC603 3.1 30.2 1.0
C1B Y:HEC603 3.1 26.1 1.0
C1D Y:HEC603 3.1 31.0 1.0
C4B Y:HEC603 3.1 23.0 1.0
CHB Y:HEC603 3.4 27.8 1.0
CHA Y:HEC603 3.4 30.2 1.0
CHC Y:HEC603 3.5 23.3 1.0
CHD Y:HEC603 3.5 26.4 1.0
CG Y:HIS58 3.9 26.1 1.0
ND1 Y:HIS58 4.0 27.2 1.0
CG Y:HIS95 4.1 20.3 1.0
ND1 Y:HIS95 4.1 26.7 1.0
C3C Y:HEC603 4.3 30.1 1.0
C2C Y:HEC603 4.3 29.8 1.0
C3D Y:HEC603 4.4 32.3 1.0
C2A Y:HEC603 4.4 31.4 1.0
C3A Y:HEC603 4.4 28.2 1.0
C2D Y:HEC603 4.4 32.6 1.0
C3B Y:HEC603 4.4 21.6 1.0
C2B Y:HEC603 4.4 23.7 1.0
CB Y:ALA252 4.9 21.9 1.0

Iron binding site 4 out of 8 in 8rv0

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Iron binding site 4 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe604

b:15.2
occ:1.00
FE Y:HEC604 0.0 15.2 1.0
N Y:NO2610 1.8 10.4 0.3
N Y:NO609 1.9 15.7 0.7
O2 Y:NO2610 2.0 10.1 0.3
NZ Y:LYS206 2.0 20.4 1.0
NB Y:HEC604 2.0 15.3 1.0
NA Y:HEC604 2.1 14.1 1.0
NC Y:HEC604 2.1 16.1 1.0
ND Y:HEC604 2.1 13.2 1.0
O1 Y:NO2610 2.9 7.9 0.3
C1C Y:HEC604 3.0 18.5 1.0
C1B Y:HEC604 3.0 14.8 1.0
C4B Y:HEC604 3.0 15.0 1.0
C4A Y:HEC604 3.1 11.3 1.0
C1A Y:HEC604 3.1 12.6 1.0
C4C Y:HEC604 3.1 16.8 1.0
C1D Y:HEC604 3.1 13.3 1.0
CE Y:LYS206 3.1 17.6 1.0
C4D Y:HEC604 3.1 12.4 1.0
O Y:NO609 3.1 14.7 0.7
CHC Y:HEC604 3.4 15.9 1.0
CHB Y:HEC604 3.4 13.4 1.0
CHA Y:HEC604 3.5 12.9 1.0
CHD Y:HEC604 3.6 14.1 1.0
NE2 Y:HIS370 4.2 15.4 1.0
C3B Y:HEC604 4.3 17.2 1.0
C2B Y:HEC604 4.3 16.7 1.0
C2C Y:HEC604 4.3 17.1 1.0
C3C Y:HEC604 4.3 18.6 1.0
C2A Y:HEC604 4.3 13.3 1.0
OE1 Y:GLN152 4.4 21.1 1.0
C3A Y:HEC604 4.4 12.2 1.0
C2D Y:HEC604 4.4 13.3 1.0
C3D Y:HEC604 4.4 14.0 1.0
CD Y:LYS206 4.5 19.1 1.0
OH Y:TYR312 4.7 23.1 1.0
O Y:HOH702 4.7 19.5 1.0
O Y:HOH866 4.9 17.4 1.0
CMD Y:HEC606 5.0 16.1 1.0
CD2 Y:HIS370 5.0 13.5 1.0

Iron binding site 5 out of 8 in 8rv0

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Iron binding site 5 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe605

b:22.1
occ:1.00
FE Y:HEC605 0.0 22.1 1.0
NE2 Y:HIS407 1.9 21.2 1.0
NE2 Y:HIS247 1.9 20.7 1.0
NC Y:HEC605 2.0 21.1 1.0
NB Y:HEC605 2.1 23.5 1.0
NA Y:HEC605 2.1 21.9 1.0
ND Y:HEC605 2.1 18.4 1.0
CD2 Y:HIS407 3.0 19.0 1.0
CE1 Y:HIS247 3.0 18.8 1.0
CD2 Y:HIS247 3.0 20.4 1.0
C4C Y:HEC605 3.0 17.3 1.0
CE1 Y:HIS407 3.0 17.2 1.0
C1C Y:HEC605 3.0 18.3 1.0
C1B Y:HEC605 3.0 25.1 1.0
C4B Y:HEC605 3.0 22.4 1.0
C4D Y:HEC605 3.0 22.5 1.0
C1A Y:HEC605 3.1 22.9 1.0
C4A Y:HEC605 3.1 21.7 1.0
C1D Y:HEC605 3.1 20.4 1.0
CHC Y:HEC605 3.3 24.8 1.0
CHA Y:HEC605 3.4 22.1 1.0
CHD Y:HEC605 3.4 17.5 1.0
CHB Y:HEC605 3.5 20.4 1.0
ND1 Y:HIS247 4.1 20.1 1.0
CG Y:HIS407 4.1 16.8 1.0
CG Y:HIS247 4.1 21.4 1.0
ND1 Y:HIS407 4.1 18.4 1.0
C3C Y:HEC605 4.2 17.4 1.0
C2C Y:HEC605 4.3 17.5 1.0
C2B Y:HEC605 4.3 22.3 1.0
C3B Y:HEC605 4.3 20.5 1.0
C3A Y:HEC605 4.4 21.8 1.0
C3D Y:HEC605 4.4 19.9 1.0
C2A Y:HEC605 4.4 23.3 1.0
C2D Y:HEC605 4.4 21.1 1.0
CE Y:MET393 4.7 17.4 1.0
CG Y:GLN98 5.0 21.2 1.0

Iron binding site 6 out of 8 in 8rv0

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Iron binding site 6 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe606

b:14.6
occ:1.00
FE Y:HEC606 0.0 14.6 1.0
NE2 Y:HIS145 1.9 13.6 1.0
NE2 Y:HIS309 1.9 14.1 1.0
NA Y:HEC606 2.0 13.7 1.0
ND Y:HEC606 2.0 16.5 1.0
NC Y:HEC606 2.0 15.0 1.0
NB Y:HEC606 2.0 14.1 1.0
CE1 Y:HIS309 3.0 13.1 1.0
CE1 Y:HIS145 3.0 18.6 1.0
C1D Y:HEC606 3.0 14.3 1.0
CD2 Y:HIS309 3.0 15.1 1.0
C4A Y:HEC606 3.0 15.3 1.0
C4C Y:HEC606 3.0 12.5 1.0
C1B Y:HEC606 3.0 13.9 1.0
C4B Y:HEC606 3.0 14.7 1.0
CD2 Y:HIS145 3.0 14.5 1.0
C4D Y:HEC606 3.0 13.2 1.0
C1C Y:HEC606 3.0 13.2 1.0
C1A Y:HEC606 3.1 13.8 1.0
CHC Y:HEC606 3.3 13.5 1.0
CHD Y:HEC606 3.4 13.1 1.0
CHB Y:HEC606 3.4 11.9 1.0
CHA Y:HEC606 3.5 13.2 1.0
ND1 Y:HIS309 4.1 13.0 1.0
ND1 Y:HIS145 4.1 19.0 1.0
CG Y:HIS309 4.1 14.1 1.0
CG Y:HIS145 4.2 16.8 1.0
C3A Y:HEC606 4.2 13.2 1.0
C2D Y:HEC606 4.2 13.9 1.0
C3D Y:HEC606 4.3 12.3 1.0
C3C Y:HEC606 4.3 14.3 1.0
C2C Y:HEC606 4.3 17.1 1.0
C2A Y:HEC606 4.3 14.9 1.0
C2B Y:HEC606 4.3 14.0 1.0
C3B Y:HEC606 4.3 15.3 1.0
CMD Y:HEC604 5.0 14.4 1.0

Iron binding site 7 out of 8 in 8rv0

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Iron binding site 7 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe607

b:14.4
occ:1.00
FE Y:HEC607 0.0 14.4 1.0
NE2 Y:HIS500 1.9 12.4 1.0
NE2 Y:HIS392 2.0 14.3 1.0
NB Y:HEC607 2.0 14.6 1.0
NA Y:HEC607 2.0 14.4 1.0
ND Y:HEC607 2.0 13.4 1.0
NC Y:HEC607 2.0 13.8 1.0
CE1 Y:HIS500 2.8 13.7 1.0
C4B Y:HEC607 2.9 12.9 1.0
CD2 Y:HIS392 3.0 17.4 1.0
C4D Y:HEC607 3.0 12.9 1.0
C4A Y:HEC607 3.0 13.3 1.0
C1C Y:HEC607 3.0 15.1 1.0
C1B Y:HEC607 3.0 12.8 1.0
C1A Y:HEC607 3.0 13.1 1.0
C1D Y:HEC607 3.0 12.3 1.0
CD2 Y:HIS500 3.1 13.2 1.0
CE1 Y:HIS392 3.1 15.3 1.0
C4C Y:HEC607 3.1 13.3 1.0
CHC Y:HEC607 3.3 13.8 1.0
CHB Y:HEC607 3.4 15.3 1.0
CHA Y:HEC607 3.4 13.1 1.0
CHD Y:HEC607 3.4 12.4 1.0
ND1 Y:HIS500 4.0 12.2 1.0
CG Y:HIS500 4.1 12.5 1.0
CG Y:HIS392 4.1 14.7 1.0
ND1 Y:HIS392 4.2 13.2 1.0
C3B Y:HEC607 4.2 14.4 1.0
C2A Y:HEC607 4.3 13.1 1.0
C2C Y:HEC607 4.3 14.9 1.0
C3A Y:HEC607 4.3 13.6 1.0
C2B Y:HEC607 4.3 15.8 1.0
C3C Y:HEC607 4.3 14.0 1.0
C3D Y:HEC607 4.3 13.4 1.0
C2D Y:HEC607 4.3 13.4 1.0

Iron binding site 8 out of 8 in 8rv0

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Iron binding site 8 out of 8 in the Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite


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 Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Fe608

b:18.2
occ:1.00
FE Y:HEC608 0.0 18.2 1.0
NE2 Y:HIS424 1.9 17.0 1.0
NE2 Y:HIS381 1.9 16.5 1.0
ND Y:HEC608 2.0 17.5 1.0
NC Y:HEC608 2.0 18.7 1.0
NB Y:HEC608 2.0 16.9 1.0
NA Y:HEC608 2.1 15.1 1.0
CE1 Y:HIS424 2.9 23.9 1.0
CD2 Y:HIS381 3.0 15.1 1.0
C4A Y:HEC608 3.0 14.7 1.0
CD2 Y:HIS424 3.0 20.0 1.0
C4D Y:HEC608 3.0 16.7 1.0
CE1 Y:HIS381 3.0 17.5 1.0
C1B Y:HEC608 3.0 16.1 1.0
C4B Y:HEC608 3.0 17.9 1.0
C1A Y:HEC608 3.0 15.3 1.0
C4C Y:HEC608 3.0 20.6 1.0
C1C Y:HEC608 3.0 19.9 1.0
C1D Y:HEC608 3.1 21.0 1.0
CHB Y:HEC608 3.4 13.0 1.0
CHA Y:HEC608 3.4 14.1 1.0
CHC Y:HEC608 3.4 17.2 1.0
CHD Y:HEC608 3.4 21.3 1.0
ND1 Y:HIS424 4.0 19.9 1.0
ND1 Y:HIS381 4.1 16.9 1.0
CG Y:HIS424 4.1 18.8 1.0
CG Y:HIS381 4.1 16.0 1.0
C2B Y:HEC608 4.2 14.2 1.0
C3B Y:HEC608 4.2 16.3 1.0
C3A Y:HEC608 4.2 16.8 1.0
C3D Y:HEC608 4.3 22.0 1.0
C3C Y:HEC608 4.3 21.1 1.0
C2A Y:HEC608 4.3 15.1 1.0
C2C Y:HEC608 4.3 18.9 1.0
C2D Y:HEC608 4.3 23.4 1.0
CBC Y:HEC607 4.8 12.9 1.0

Reference:

K.M.Polyakov, T.N.Safonova, E.Osipov, A.N.Popov, T.V.Tikhonova, V.O.Popov. Crystal Structure of Octaheme Nitrite Reductase From Trichlorobacter Ammonificans in Complex with Nitrite To Be Published.
Page generated: Sat Aug 10 17:12:59 2024

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