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Iron in PDB 4p1b: Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C C84A C85A Variant Electron-Transfer Complex

Protein crystallography data

The structure of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C C84A C85A Variant Electron-Transfer Complex, PDB code: 4p1b 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) 47.95 / 2.05
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 128.367, 128.367, 284.460, 90.00, 90.00, 120.00
R / Rfree (%) 14.6 / 17.7

Other elements in 4p1b:

The structure of Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C C84A C85A Variant Electron-Transfer Complex also contains other interesting chemical elements:

Sodium (Na) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C C84A C85A Variant Electron-Transfer Complex (pdb code 4p1b). 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 E16C C84A C85A Variant Electron-Transfer Complex, PDB code: 4p1b:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 1 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:23.8
occ:1.00
OE1 A:GLU104 1.9 26.2 0.4
OXT A:ACT504 1.9 17.3 0.6
OE1 A:GLU104 2.1 26.2 0.6
OE1 A:GLU134 2.1 22.3 1.0
ND1 A:HIS137 2.3 15.1 1.0
O A:HOH967 2.4 30.2 1.0
C A:ACT504 2.8 30.0 0.6
CD A:GLU134 2.8 24.7 1.0
CD A:GLU104 2.9 24.8 0.4
OE2 A:GLU134 2.9 32.5 1.0
O A:ACT504 3.0 31.4 0.6
FE A:FE502 3.1 32.9 1.0
CD A:GLU104 3.1 23.8 0.6
CE1 A:HIS137 3.1 14.8 1.0
OE2 A:GLU104 3.2 23.4 0.4
CG A:HIS137 3.3 16.5 1.0
OE2 A:GLU104 3.5 19.2 0.6
CB A:HIS137 3.7 16.6 1.0
OE1 A:GLU231 3.7 40.4 1.0
CH3 A:ACT504 4.1 36.5 0.6
OE2 A:GLU197 4.2 35.5 1.0
H2 A:ACT504 4.2 43.9 0.6
CG A:GLU104 4.2 21.0 0.4
NE2 A:HIS137 4.3 14.9 1.0
CG A:GLU134 4.3 18.9 1.0
CD2 A:HIS137 4.4 16.1 1.0
CG A:GLU104 4.5 19.6 0.6
CD A:GLU231 4.6 27.9 1.0
NE2 A:HIS234 4.6 20.6 1.0
OE2 A:GLU231 4.6 20.3 1.0
CA A:GLU134 4.7 17.5 1.0
H3 A:ACT504 4.7 43.9 0.6
H1 A:ACT504 4.7 43.9 0.6
CB A:GLU104 4.8 18.8 0.6
CB A:GLU134 4.9 12.6 1.0
CB A:GLU104 4.9 18.3 0.4
CG2 A:ILE227 5.0 19.5 1.0

Iron binding site 2 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 2 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe502

b:32.9
occ:1.00
OE2 A:GLU197 1.9 35.5 1.0
OE2 A:GLU231 2.0 20.3 1.0
NE2 A:HIS234 2.2 20.6 1.0
O A:ACT504 2.3 31.4 0.6
OE1 A:GLU231 2.3 40.4 1.0
CD A:GLU231 2.5 27.9 1.0
OE2 A:GLU134 2.6 32.5 1.0
O A:HOH967 2.7 30.2 1.0
CD A:GLU197 3.0 29.1 1.0
FE A:FE501 3.1 23.8 1.0
C A:ACT504 3.2 30.0 0.6
CD2 A:HIS234 3.2 15.6 1.0
CE1 A:HIS234 3.2 19.6 1.0
OXT A:ACT504 3.5 17.3 0.6
CD A:GLU134 3.7 24.7 1.0
CG A:GLU197 3.8 26.1 1.0
OE1 A:GLU197 3.9 33.4 1.0
CG A:GLU231 4.0 21.9 1.0
OE1 A:GLU134 4.0 22.3 1.0
CE1 A:HIS137 4.2 14.8 1.0
H3 A:ACT504 4.2 43.9 0.6
ND1 A:HIS137 4.3 15.1 1.0
CH3 A:ACT504 4.3 36.5 0.6
ND1 A:HIS234 4.3 18.7 1.0
CG A:HIS234 4.3 19.0 1.0
O A:HOH628 4.4 15.3 1.0
O A:HOH766 4.6 24.9 1.0
CB A:GLU197 4.7 20.8 1.0
H2 A:ACT504 4.8 43.9 0.6
CB A:GLU231 4.8 24.7 1.0
OE1 A:GLU104 4.9 26.2 0.4
CG A:GLU134 5.0 18.9 1.0
H1 A:ACT504 5.0 43.9 0.6
OE1 A:GLU104 5.0 26.2 0.6

Iron binding site 3 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 3 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:23.0
occ:1.00
O D:ACT506 1.9 6.9 0.4
OE1 D:GLU104 1.9 22.1 0.5
OE1 D:GLU104 2.1 22.0 0.5
OE1 D:GLU134 2.2 22.2 1.0
ND1 D:HIS137 2.2 17.4 1.0
O D:HOH950 2.5 34.9 1.0
C D:ACT506 2.9 13.3 0.4
CD D:GLU104 2.9 22.1 0.5
CD D:GLU134 3.0 20.4 1.0
CE1 D:HIS137 3.1 17.0 1.0
CD D:GLU104 3.1 21.7 0.5
OE2 D:GLU134 3.2 34.2 1.0
CG D:HIS137 3.2 16.3 1.0
OXT D:ACT506 3.3 12.1 0.4
OE2 D:GLU104 3.3 22.4 0.5
OE2 D:GLU104 3.3 18.9 0.5
FE D:FE502 3.4 31.1 1.0
CB D:HIS137 3.6 12.8 1.0
OE1 D:GLU231 4.0 36.4 1.0
CH3 D:ACT506 4.2 12.3 0.4
NE2 D:HIS137 4.2 19.0 1.0
CG D:GLU104 4.2 18.2 0.5
OE2 D:GLU197 4.3 39.2 1.0
CD2 D:HIS137 4.3 14.5 1.0
CG D:GLU134 4.4 17.4 1.0
CG D:GLU104 4.4 16.8 0.5
CA D:GLU134 4.7 13.5 1.0
NE2 D:HIS234 4.7 21.9 1.0
O D:HOH949 4.7 33.7 0.9
CB D:GLU104 4.8 15.7 0.5
CB D:GLU134 4.9 13.2 1.0
CG2 D:ILE227 4.9 17.2 1.0
CB D:GLU104 4.9 14.9 0.5
CD D:GLU231 4.9 33.6 1.0

Iron binding site 4 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 4 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe502

b:31.1
occ:1.00
OE2 D:GLU197 2.0 39.2 1.0
OE2 D:GLU231 2.0 30.6 1.0
NE2 D:HIS234 2.3 21.9 1.0
OXT D:ACT506 2.3 12.1 0.4
OE1 D:GLU231 2.3 36.4 1.0
O D:HOH950 2.4 34.9 1.0
CD D:GLU231 2.5 33.6 1.0
CD D:GLU197 3.1 31.4 1.0
OE2 D:GLU134 3.2 34.2 1.0
C D:ACT506 3.2 13.3 0.4
CE1 D:HIS234 3.2 18.2 1.0
CD2 D:HIS234 3.3 18.4 1.0
FE D:FE501 3.4 23.0 1.0
O D:ACT506 3.4 6.9 0.4
CG D:GLU197 3.8 27.4 1.0
OE1 D:GLU197 4.0 30.9 1.0
CG D:GLU231 4.0 25.7 1.0
CD D:GLU134 4.1 20.4 1.0
CE1 D:HIS137 4.2 17.0 1.0
O D:HOH687 4.3 28.5 1.0
OE1 D:GLU134 4.3 22.2 1.0
ND1 D:HIS234 4.4 20.0 1.0
ND1 D:HIS137 4.4 17.4 1.0
CG D:HIS234 4.4 18.6 1.0
CB D:GLU197 4.5 21.4 1.0
O D:HOH649 4.5 17.4 1.0
CH3 D:ACT506 4.6 12.3 0.4
O D:HOH949 4.6 33.7 0.9
CB D:GLU231 4.8 24.4 1.0
CA D:GLU231 4.8 18.4 1.0

Iron binding site 5 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 5 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe201

b:17.2
occ:1.00
FE1 H:FES201 0.0 17.2 1.0
S2 H:FES201 2.2 19.4 1.0
S1 H:FES201 2.2 18.6 1.0
SG H:CYS45 2.3 19.1 1.0
SG H:CYS64 2.3 18.8 1.0
FE2 H:FES201 2.8 17.5 1.0
CB H:CYS45 3.1 17.0 1.0
CB H:CYS64 3.1 15.4 1.0
CB H:HIS47 4.0 17.1 1.0
ND1 H:HIS47 4.3 15.1 1.0
CB H:ALA66 4.4 15.2 1.0
CA H:CYS45 4.5 20.5 1.0
ND1 H:HIS67 4.5 15.2 1.0
CA H:CYS64 4.6 17.0 1.0
O H:GLN48 4.6 30.2 1.0
N H:HIS67 4.6 18.7 1.0
CG H:HIS47 4.7 16.2 1.0
N H:GLN48 4.7 20.0 1.0
CB H:ILE50 4.8 22.6 1.0
CB H:TRP69 4.8 15.1 1.0
CG H:TRP69 5.0 17.1 1.0
N H:HIS47 5.0 14.6 1.0

Iron binding site 6 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 6 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe201

b:17.5
occ:1.00
FE2 H:FES201 0.0 17.5 1.0
ND1 H:HIS47 2.0 15.1 1.0
ND1 H:HIS67 2.1 15.2 1.0
S2 H:FES201 2.2 19.4 1.0
S1 H:FES201 2.2 18.6 1.0
FE1 H:FES201 2.8 17.2 1.0
CE1 H:HIS47 3.0 16.7 1.0
CE1 H:HIS67 3.0 17.5 1.0
CG H:HIS47 3.0 16.2 1.0
CG H:HIS67 3.1 19.9 1.0
CB H:HIS47 3.4 17.1 1.0
CB H:HIS67 3.5 16.9 1.0
N H:HIS67 4.0 18.7 1.0
NE2 H:HIS47 4.1 15.9 1.0
CB H:ALA66 4.1 15.2 1.0
NE2 H:HIS67 4.2 19.9 1.0
CD2 H:HIS47 4.2 15.0 1.0
CD2 H:HIS67 4.2 14.4 1.0
CA H:HIS67 4.3 17.3 1.0
N H:GLN48 4.3 20.0 1.0
SG H:CYS45 4.5 19.1 1.0
SG H:CYS64 4.6 18.8 1.0
OE1 H:GLN48 4.6 28.1 1.0
CA H:HIS47 4.7 17.5 1.0
CB H:GLN48 4.8 20.4 1.0
C H:ALA66 4.8 16.8 1.0
C H:HIS47 4.9 22.5 1.0
NE1 H:TRP69 5.0 14.7 1.0
CD1 H:TRP69 5.0 17.7 1.0
CG H:GLN48 5.0 20.1 1.0

Iron binding site 7 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 7 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe201

b:19.7
occ:1.00
FE1 I:FES201 0.0 19.7 1.0
ND1 I:HIS47 2.1 17.9 1.0
ND1 I:HIS67 2.1 14.6 1.0
S1 I:FES201 2.2 18.9 1.0
S2 I:FES201 2.2 20.0 1.0
FE2 I:FES201 2.8 19.5 1.0
CE1 I:HIS47 3.0 23.5 1.0
CE1 I:HIS67 3.0 15.3 1.0
CG I:HIS47 3.1 17.8 1.0
CG I:HIS67 3.2 17.9 1.0
CB I:HIS47 3.4 20.5 1.0
CB I:HIS67 3.6 14.7 1.0
N I:HIS67 3.9 18.1 1.0
CB I:ALA66 4.1 16.5 1.0
NE2 I:HIS47 4.1 22.3 1.0
NE2 I:HIS67 4.2 20.9 1.0
CD2 I:HIS47 4.2 24.0 1.0
CD2 I:HIS67 4.3 19.0 1.0
CA I:HIS67 4.3 15.2 1.0
N I:GLN48 4.4 21.6 1.0
SG I:CYS45 4.4 17.9 1.0
SG I:CYS64 4.6 18.4 1.0
OE1 I:GLN48 4.7 30.3 1.0
CA I:HIS47 4.7 24.7 1.0
CG I:GLN48 4.8 19.5 1.0
CB I:GLN48 4.8 19.3 1.0
C I:ALA66 4.8 16.7 1.0
C I:HIS47 4.9 25.3 1.0
CD1 I:TRP69 5.0 15.8 1.0
C I:HIS67 5.0 18.6 1.0
NE1 I:TRP69 5.0 16.7 1.0

Iron binding site 8 out of 8 in 4p1b

Go back to Iron Binding Sites List in 4p1b
Iron binding site 8 out of 8 in the Crystal Structure of the Toluene 4-Monooxygenase Hydroxylase- Ferredoxin C7S E16C 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 E16C C84A C85A Variant Electron-Transfer Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe201

b:19.5
occ:1.00
FE2 I:FES201 0.0 19.5 1.0
S2 I:FES201 2.2 20.0 1.0
S1 I:FES201 2.2 18.9 1.0
SG I:CYS64 2.3 18.4 1.0
SG I:CYS45 2.3 17.9 1.0
FE1 I:FES201 2.8 19.7 1.0
CB I:CYS45 3.0 17.8 1.0
CB I:CYS64 3.1 18.0 1.0
CB I:HIS47 4.0 20.5 1.0
CB I:ALA66 4.4 16.5 1.0
ND1 I:HIS47 4.4 17.9 1.0
CA I:CYS45 4.5 20.1 1.0
N I:HIS67 4.5 18.1 1.0
CA I:CYS64 4.6 19.0 1.0
ND1 I:HIS67 4.6 14.6 1.0
O I:GLN48 4.7 22.5 1.0
CG I:HIS47 4.7 17.8 1.0
CB I:ILE50 4.7 19.9 1.0
N I:GLN48 4.7 21.6 1.0
CB I:TRP69 4.8 15.9 1.0
CG I:TRP69 5.0 14.8 1.0
N I:ALA66 5.0 16.1 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: Sun Dec 13 15:44:02 2020

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