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Iron in PDB 4p1c: Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex

Protein crystallography data

The structure of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex, PDB code: 4p1c was solved by J.F.Acheson, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.69 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 95.227, 106.353, 213.418, 90.00, 90.00, 90.00
R / Rfree (%) 15.3 / 21.5

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex (pdb code 4p1c). 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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex, PDB code: 4p1c:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4p1c

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Iron binding site 1 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:19.2
occ:1.00
OE1 A:GLU104 2.1 18.2 1.0
O4 A:PEG503 2.1 35.0 1.0
ND1 A:HIS137 2.2 16.1 1.0
OE1 A:GLU134 2.2 18.9 1.0
O A:HOH705 2.4 19.9 1.0
C4 A:PEG503 2.8 29.5 1.0
FE A:FE502 2.9 25.5 1.0
CD A:GLU104 3.0 21.3 1.0
CE1 A:HIS137 3.0 15.0 1.0
CD A:GLU134 3.1 19.0 1.0
OE2 A:GLU104 3.2 23.3 1.0
OE2 A:GLU134 3.2 21.4 1.0
CG A:HIS137 3.3 13.0 1.0
CB A:HIS137 3.7 12.4 1.0
O A:HOH769 3.8 26.4 1.0
OE1 A:GLU231 3.9 25.9 1.0
C3 A:PEG503 4.0 29.6 1.0
OE2 A:GLU197 4.2 30.8 1.0
NE2 A:HIS137 4.2 10.3 1.0
O2 A:PEG503 4.3 40.8 1.0
CD2 A:HIS137 4.3 9.7 1.0
CG A:GLU104 4.4 15.9 1.0
CG A:GLU134 4.5 14.1 1.0
NE2 A:HIS234 4.6 19.1 1.0
CG2 A:ILE227 4.7 17.0 1.0
CD A:GLU231 4.8 22.5 1.0
CB A:GLU104 4.8 13.3 1.0
CA A:GLU134 4.9 12.4 1.0

Iron binding site 2 out of 8 in 4p1c

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Iron binding site 2 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe502

b:25.5
occ:1.00
OE2 A:GLU197 1.7 30.8 1.0
NE2 A:HIS234 2.3 19.1 1.0
OE1 A:GLU231 2.5 25.9 1.0
OE2 A:GLU134 2.5 21.4 1.0
O4 A:PEG503 2.5 35.0 1.0
OE2 A:GLU231 2.8 22.9 1.0
FE A:FE501 2.9 19.2 1.0
CD A:GLU231 3.0 22.5 1.0
CD A:GLU197 3.0 26.1 1.0
CE1 A:HIS234 3.3 15.2 1.0
CD2 A:HIS234 3.3 15.0 1.0
O A:HOH769 3.3 26.4 1.0
C4 A:PEG503 3.4 29.5 1.0
CD A:GLU134 3.4 19.0 1.0
OE1 A:GLU134 3.6 18.9 1.0
OE1 A:GLU197 3.7 21.3 1.0
O A:HOH705 3.9 19.9 1.0
CG A:GLU197 4.1 18.4 1.0
CE1 A:HIS137 4.1 15.0 1.0
ND1 A:HIS137 4.2 16.1 1.0
O A:HOH616 4.2 15.3 1.0
ND1 A:HIS234 4.4 13.2 1.0
CG A:HIS234 4.4 18.4 1.0
CG A:GLU231 4.5 19.2 1.0
C3 A:PEG503 4.6 29.6 1.0
OE1 A:GLU104 4.7 18.2 1.0
CG A:GLU134 4.7 14.1 1.0
O A:HOH771 4.8 19.3 1.0
CB A:GLU197 4.8 14.9 1.0

Iron binding site 3 out of 8 in 4p1c

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Iron binding site 3 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:18.1
occ:1.00
OE1 D:GLU104 2.1 18.8 1.0
ND1 D:HIS137 2.2 13.0 1.0
OE1 D:GLU134 2.3 17.9 1.0
O1 D:PEG503 2.4 28.7 0.8
O D:HOH749 2.5 21.1 1.0
CD D:GLU104 3.0 20.4 1.0
FE D:FE502 3.1 24.6 1.0
C1 D:PEG503 3.1 20.5 0.8
OE2 D:GLU104 3.1 22.2 1.0
CE1 D:HIS137 3.1 13.1 1.0
CD D:GLU134 3.1 14.2 1.0
OE2 D:GLU134 3.2 18.4 1.0
CG D:HIS137 3.3 12.0 1.0
O D:HOH753 3.6 27.0 1.0
CB D:HIS137 3.6 11.2 1.0
OE1 D:GLU231 3.9 23.9 1.0
C2 D:PEG503 4.2 21.1 0.8
NE2 D:HIS137 4.3 12.2 1.0
CD2 D:HIS137 4.4 10.4 1.0
CG D:GLU104 4.4 12.9 1.0
OE2 D:GLU197 4.5 22.9 1.0
O2 D:PEG503 4.6 38.3 0.8
NE2 D:HIS234 4.6 15.0 1.0
C3 D:PEG503 4.6 22.0 0.8
CG D:GLU134 4.6 11.9 1.0
CG2 D:ILE227 4.7 16.9 1.0
CD D:GLU231 4.7 17.9 1.0
OE2 D:GLU231 4.8 18.1 1.0
CB D:GLU104 4.9 12.8 1.0
CA D:GLU134 4.9 9.5 1.0
CE1 D:HIS234 4.9 12.3 1.0

Iron binding site 4 out of 8 in 4p1c

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Iron binding site 4 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe502

b:24.6
occ:1.00
OE2 D:GLU197 1.9 22.9 1.0
NE2 D:HIS234 2.1 15.0 1.0
OE2 D:GLU231 2.3 18.1 1.0
O D:HOH753 2.3 27.0 1.0
OE2 D:GLU134 2.6 18.4 1.0
OE1 D:GLU231 2.7 23.9 1.0
CD D:GLU231 2.9 17.9 1.0
FE D:FE501 3.1 18.1 1.0
CD2 D:HIS234 3.1 17.1 1.0
O1 D:PEG503 3.1 28.7 0.8
CE1 D:HIS234 3.1 12.3 1.0
CD D:GLU197 3.2 22.2 1.0
C1 D:PEG503 3.5 20.5 0.8
CD D:GLU134 3.6 14.2 1.0
OE1 D:GLU134 3.8 17.9 1.0
OE1 D:GLU197 4.0 28.1 1.0
CG D:GLU197 4.1 19.1 1.0
ND1 D:HIS234 4.2 10.3 1.0
CG D:HIS234 4.2 14.4 1.0
CE1 D:HIS137 4.3 13.1 1.0
ND1 D:HIS137 4.3 13.0 1.0
O D:HOH681 4.3 15.9 1.0
O D:HOH752 4.3 20.4 1.0
O D:HOH749 4.4 21.1 1.0
CG D:GLU231 4.4 14.5 1.0
CB D:GLU197 4.7 12.7 1.0
OE1 D:GLU104 4.9 18.8 1.0
CG D:GLU134 5.0 11.9 1.0
C2 D:PEG503 5.0 21.1 0.8

Iron binding site 5 out of 8 in 4p1c

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Iron binding site 5 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe201

b:11.3
occ:1.00
FE1 H:FES201 0.0 11.3 1.0
S1 H:FES201 2.2 11.7 1.0
S2 H:FES201 2.2 10.9 1.0
SG H:CYS64 2.3 8.6 1.0
SG H:CYS45 2.3 13.2 1.0
FE2 H:FES201 2.8 12.7 1.0
CB H:CYS45 3.0 11.4 1.0
CB H:CYS64 3.1 9.6 1.0
CB H:HIS47 4.1 11.3 1.0
CB H:ALA66 4.4 10.6 1.0
CA H:CYS45 4.5 16.8 1.0
ND1 H:HIS67 4.5 11.2 1.0
ND1 H:HIS47 4.5 14.1 1.0
CA H:CYS64 4.6 10.6 1.0
N H:HIS67 4.6 6.8 1.0
O H:GLN48 4.7 21.4 1.0
N H:GLN48 4.7 13.9 1.0
CG H:HIS47 4.8 18.6 1.0
CB H:TRP69 4.8 8.0 1.0
CB H:ILE50 4.8 15.8 1.0
N H:ALA66 5.0 6.9 1.0

Iron binding site 6 out of 8 in 4p1c

Go back to Iron Binding Sites List in 4p1c
Iron binding site 6 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe201

b:12.7
occ:1.00
FE2 H:FES201 0.0 12.7 1.0
ND1 H:HIS67 2.0 11.2 1.0
ND1 H:HIS47 2.2 14.1 1.0
S2 H:FES201 2.2 10.9 1.0
S1 H:FES201 2.2 11.7 1.0
FE1 H:FES201 2.8 11.3 1.0
CE1 H:HIS67 2.9 12.2 1.0
CG H:HIS67 3.1 8.4 1.0
CG H:HIS47 3.1 18.6 1.0
CE1 H:HIS47 3.2 11.2 1.0
CB H:HIS47 3.4 11.3 1.0
CB H:HIS67 3.5 8.3 1.0
N H:HIS67 3.9 6.8 1.0
NE2 H:HIS67 4.0 13.6 1.0
CB H:ALA66 4.1 10.6 1.0
CD2 H:HIS67 4.2 13.1 1.0
CA H:HIS67 4.3 9.5 1.0
NE2 H:HIS47 4.3 13.5 1.0
CD2 H:HIS47 4.3 16.3 1.0
N H:GLN48 4.3 13.9 1.0
SG H:CYS45 4.4 13.2 1.0
SG H:CYS64 4.6 8.6 1.0
C H:ALA66 4.7 9.2 1.0
CA H:HIS47 4.7 13.4 1.0
CB H:GLN48 4.9 13.8 1.0
C H:HIS47 4.9 14.4 1.0
C H:HIS67 5.0 11.6 1.0
CA H:ALA66 5.0 11.7 1.0
OE1 H:GLN48 5.0 29.4 1.0

Iron binding site 7 out of 8 in 4p1c

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Iron binding site 7 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe201

b:11.3
occ:1.00
FE1 I:FES201 0.0 11.3 1.0
ND1 I:HIS47 2.1 18.5 1.0
ND1 I:HIS67 2.1 15.9 1.0
S1 I:FES201 2.2 11.9 1.0
S2 I:FES201 2.2 9.2 1.0
FE2 I:FES201 2.9 13.0 1.0
CE1 I:HIS47 3.0 15.7 1.0
CG I:HIS47 3.1 16.9 1.0
CE1 I:HIS67 3.1 13.8 1.0
CG I:HIS67 3.1 15.5 1.0
CB I:HIS47 3.4 12.4 1.0
CB I:HIS67 3.4 8.5 1.0
N I:HIS67 3.9 9.0 1.0
NE2 I:HIS47 4.1 21.0 1.0
CD2 I:HIS47 4.1 14.8 1.0
CB I:ALA66 4.2 8.9 1.0
CA I:HIS67 4.2 13.0 1.0
NE2 I:HIS67 4.2 14.9 1.0
CD2 I:HIS67 4.2 16.0 1.0
N I:GLN48 4.3 16.1 1.0
SG I:CYS45 4.5 14.9 1.0
OE1 I:GLN48 4.5 30.2 1.0
SG I:CYS64 4.6 8.3 1.0
CA I:HIS47 4.7 14.2 1.0
C I:ALA66 4.7 13.6 1.0
CB I:GLN48 4.8 15.0 1.0
C I:HIS47 4.8 14.5 1.0
C I:HIS67 4.9 13.2 1.0
CD1 I:TRP69 4.9 12.5 1.0
NE1 I:TRP69 4.9 10.4 1.0

Iron binding site 8 out of 8 in 4p1c

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Iron binding site 8 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex


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 the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S, C84A, C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe201

b:13.0
occ:1.00
FE2 I:FES201 0.0 13.0 1.0
S1 I:FES201 2.2 11.9 1.0
S2 I:FES201 2.2 9.2 1.0
SG I:CYS64 2.2 8.3 1.0
SG I:CYS45 2.3 14.9 1.0
FE1 I:FES201 2.9 11.3 1.0
CB I:CYS45 3.1 11.4 1.0
CB I:CYS64 3.2 5.3 1.0
CB I:HIS47 4.1 12.4 1.0
CB I:ALA66 4.3 8.9 1.0
ND1 I:HIS47 4.5 18.5 1.0
CA I:CYS45 4.6 14.1 1.0
N I:HIS67 4.6 9.0 1.0
CA I:CYS64 4.6 6.3 1.0
ND1 I:HIS67 4.6 15.9 1.0
O I:GLN48 4.6 19.7 1.0
N I:GLN48 4.7 16.1 1.0
CB I:ILE50 4.7 15.6 1.0
CG I:HIS47 4.8 16.9 1.0
N I:HIS47 4.9 13.7 1.0
N I:ALA66 4.9 8.0 1.0
CB I:TRP69 5.0 10.2 1.0

Reference:

J.F.Acheson, L.J.Bailey, N.L.Elsen, B.G.Fox. Structural Basis For Biomolecular Recognition in Overlapping Binding Sites in A Diiron Enzyme System. Nat Commun V. 5 5009 2014.
ISSN: ESSN 2041-1723
PubMed: 25248368
DOI: 10.1038/NCOMMS6009
Page generated: Mon Aug 5 08:21:47 2024

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