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Iron in PDB 7czi: Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine

Enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine, PDB code: 7czi was solved by J.K.Stanfield, H.Sugimoto, O.Shoji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.70 / 1.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.752, 128.591, 148.871, 90, 90, 90
R / Rfree (%) 19 / 21.5

Other elements in 7czi:

The structure of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine (pdb code 7czi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine, PDB code: 7czi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7czi

Go back to Iron Binding Sites List in 7czi
Iron binding site 1 out of 4 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:14.2
occ:0.50
 FE A:HEM501 0.0 14.2 0.5
FE A:HEM501 0.1 14.8 0.5
ND A:HEM501 1.9 13.8 0.5
NA A:HEM501 2.0 14.4 0.5
ND A:HEM501 2.0 14.5 0.5
NB A:HEM501 2.0 13.3 0.5
NA A:HEM501 2.1 13.7 0.5
NB A:HEM501 2.1 14.6 0.5
NC A:HEM501 2.1 13.8 0.5
NC A:HEM501 2.1 14.1 0.5
SG A:CYS400 2.3 15.2 1.0
S A:DMS503 2.3 22.6 1.0
C1D A:HEM501 2.9 13.7 0.5
C4D A:HEM501 3.0 13.1 0.5
C4A A:HEM501 3.0 14.2 0.5
C4D A:HEM501 3.0 13.4 0.5
C1B A:HEM501 3.0 15.1 0.5
C1A A:HEM501 3.0 13.5 0.5
C4C A:HEM501 3.0 14.3 0.5
C1D A:HEM501 3.0 14.2 0.5
C4B A:HEM501 3.0 14.3 0.5
C1A A:HEM501 3.0 12.9 0.5
C1B A:HEM501 3.0 14.5 0.5
C4B A:HEM501 3.1 14.6 0.5
C4C A:HEM501 3.1 15.5 0.5
C1C A:HEM501 3.1 13.8 0.5
C4A A:HEM501 3.1 13.4 0.5
C1C A:HEM501 3.1 15.0 0.5
O A:DMS503 3.2 25.1 1.0
CHD A:HEM501 3.3 14.3 0.5
CHB A:HEM501 3.4 15.0 0.5
CHA A:HEM501 3.4 13.6 0.5
CHA A:HEM501 3.4 13.0 0.5
CB A:CYS400 3.4 14.5 1.0
CHD A:HEM501 3.4 14.4 0.5
CHC A:HEM501 3.5 14.0 0.5
CHB A:HEM501 3.5 13.5 0.5
CHC A:HEM501 3.5 14.8 0.5
C2 A:DMS503 3.6 22.1 1.0
C1 A:DMS503 3.6 25.3 1.0
CA A:CYS400 4.0 13.5 1.0
C3A A:HEM501 4.2 14.8 0.5
C2D A:HEM501 4.2 14.3 0.5
C2A A:HEM501 4.2 13.9 0.5
C3D A:HEM501 4.2 13.6 0.5
C3C A:HEM501 4.3 14.4 0.5
C2B A:HEM501 4.3 14.8 0.5
C2B A:HEM501 4.3 14.9 0.5
C2C A:HEM501 4.3 13.9 0.5
C2A A:HEM501 4.3 13.8 0.5
C2D A:HEM501 4.3 14.4 0.5
C3D A:HEM501 4.3 14.5 0.5
C3B A:HEM501 4.3 14.6 0.5
C3A A:HEM501 4.3 13.8 0.5
C3B A:HEM501 4.3 15.2 0.5
C3C A:HEM501 4.3 16.6 0.5
C2C A:HEM501 4.3 15.7 0.5
N A:GLY402 4.8 14.4 1.0
C A:CYS400 4.8 14.6 1.0
N A:ILE401 5.0 13.9 1.0
CB A:ALA264 5.0 19.0 1.0

Iron binding site 2 out of 4 in 7czi

Go back to Iron Binding Sites List in 7czi
Iron binding site 2 out of 4 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:14.8
occ:0.50
 FE A:HEM501 0.0 14.8 0.5
FE A:HEM501 0.1 14.2 0.5
ND A:HEM501 2.0 14.5 0.5
NB A:HEM501 2.0 13.3 0.5
ND A:HEM501 2.0 13.8 0.5
NA A:HEM501 2.0 13.7 0.5
NC A:HEM501 2.0 14.1 0.5
NA A:HEM501 2.0 14.4 0.5
NB A:HEM501 2.1 14.6 0.5
NC A:HEM501 2.1 13.8 0.5
SG A:CYS400 2.3 15.2 1.0
S A:DMS503 2.4 22.6 1.0
C1D A:HEM501 3.0 14.2 0.5
C1B A:HEM501 3.0 14.5 0.5
C4D A:HEM501 3.0 13.4 0.5
C4B A:HEM501 3.0 14.3 0.5
C1D A:HEM501 3.0 13.7 0.5
C4C A:HEM501 3.0 15.5 0.5
C4D A:HEM501 3.0 13.1 0.5
C1A A:HEM501 3.0 12.9 0.5
C4A A:HEM501 3.1 13.4 0.5
C1A A:HEM501 3.1 13.5 0.5
C4B A:HEM501 3.1 14.6 0.5
C4A A:HEM501 3.1 14.2 0.5
C1B A:HEM501 3.1 15.1 0.5
C4C A:HEM501 3.1 14.3 0.5
C1C A:HEM501 3.1 15.0 0.5
C1C A:HEM501 3.1 13.8 0.5
O A:DMS503 3.2 25.1 1.0
CB A:CYS400 3.4 14.5 1.0
CHD A:HEM501 3.4 14.4 0.5
CHB A:HEM501 3.4 13.5 0.5
CHA A:HEM501 3.4 13.6 0.5
CHA A:HEM501 3.4 13.0 0.5
CHD A:HEM501 3.4 14.3 0.5
CHC A:HEM501 3.4 14.0 0.5
CHB A:HEM501 3.4 15.0 0.5
CHC A:HEM501 3.5 14.8 0.5
C2 A:DMS503 3.6 22.1 1.0
C1 A:DMS503 3.7 25.3 1.0
CA A:CYS400 4.0 13.5 1.0
C2B A:HEM501 4.2 14.9 0.5
C3C A:HEM501 4.2 16.6 0.5
C3B A:HEM501 4.2 14.6 0.5
C2D A:HEM501 4.2 14.4 0.5
C3A A:HEM501 4.3 13.8 0.5
C3A A:HEM501 4.3 14.8 0.5
C2A A:HEM501 4.3 13.8 0.5
C2D A:HEM501 4.3 14.3 0.5
C2A A:HEM501 4.3 13.9 0.5
C2C A:HEM501 4.3 15.7 0.5
C3D A:HEM501 4.3 14.5 0.5
C3D A:HEM501 4.3 13.6 0.5
C2C A:HEM501 4.3 13.9 0.5
C3C A:HEM501 4.3 14.4 0.5
C2B A:HEM501 4.3 14.8 0.5
C3B A:HEM501 4.3 15.2 0.5
C A:CYS400 4.8 14.6 1.0
N A:GLY402 4.8 14.4 1.0
N A:ILE401 5.0 13.9 1.0

Iron binding site 3 out of 4 in 7czi

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Iron binding site 3 out of 4 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:16.2
occ:0.50
 FE B:HEM502 0.0 16.2 0.5
FE B:HEM502 0.0 16.0 0.5
ND B:HEM502 1.9 15.8 0.5
ND B:HEM502 1.9 16.5 0.5
NA B:HEM502 2.0 15.4 0.5
NA B:HEM502 2.0 16.6 0.5
NC B:HEM502 2.1 16.4 0.5
NB B:HEM502 2.1 15.8 0.5
NC B:HEM502 2.1 15.5 0.5
NB B:HEM502 2.1 15.8 0.5
SG B:CYS400 2.3 17.2 1.0
S B:DMS504 2.4 27.1 1.0
C1D B:HEM502 2.9 16.1 0.5
C1D B:HEM502 2.9 16.2 0.5
C4D B:HEM502 3.0 16.7 0.5
C4D B:HEM502 3.0 16.6 0.5
C4C B:HEM502 3.0 16.2 0.5
C1A B:HEM502 3.0 16.6 0.5
C4C B:HEM502 3.0 16.6 0.5
C4B B:HEM502 3.0 16.0 0.5
C1B B:HEM502 3.0 16.4 0.5
C4B B:HEM502 3.1 15.6 0.5
C4A B:HEM502 3.1 15.7 0.5
C1A B:HEM502 3.1 16.6 0.5
C1B B:HEM502 3.1 15.4 0.5
C4A B:HEM502 3.1 16.2 0.5
C1C B:HEM502 3.1 16.1 0.5
C1C B:HEM502 3.1 15.9 0.5
O B:DMS504 3.3 32.8 1.0
CB B:CYS400 3.4 15.4 1.0
CHD B:HEM502 3.4 16.4 0.5
CHD B:HEM502 3.4 16.8 0.5
CHA B:HEM502 3.4 15.7 0.5
CHA B:HEM502 3.4 15.7 0.5
CHB B:HEM502 3.5 16.2 0.5
CHC B:HEM502 3.5 17.2 0.5
CHC B:HEM502 3.5 16.8 0.5
CHB B:HEM502 3.5 16.2 0.5
C1 B:DMS504 3.6 30.9 1.0
C2 B:DMS504 3.7 25.9 1.0
CA B:CYS400 4.0 16.2 1.0
C2D B:HEM502 4.2 17.0 0.5
C3D B:HEM502 4.2 16.1 0.5
C3A B:HEM502 4.2 16.8 0.5
C3C B:HEM502 4.2 17.3 0.5
C2A B:HEM502 4.2 15.9 0.5
C2D B:HEM502 4.2 17.2 0.5
C3C B:HEM502 4.3 16.9 0.5
C2C B:HEM502 4.3 16.8 0.5
C2B B:HEM502 4.3 15.9 0.5
C3D B:HEM502 4.3 17.0 0.5
C2C B:HEM502 4.3 16.1 0.5
C3A B:HEM502 4.3 17.1 0.5
C2B B:HEM502 4.3 15.6 0.5
C3B B:HEM502 4.3 16.0 0.5
C2A B:HEM502 4.3 16.9 0.5
C3B B:HEM502 4.3 16.1 0.5
N B:GLY402 4.8 16.8 1.0
C B:CYS400 4.8 16.0 1.0
N B:ILE401 5.0 16.4 1.0

Iron binding site 4 out of 4 in 7czi

Go back to Iron Binding Sites List in 7czi
Iron binding site 4 out of 4 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:16.0
occ:0.50
 FE B:HEM502 0.0 16.0 0.5
FE B:HEM502 0.0 16.2 0.5
ND B:HEM502 1.9 16.5 0.5
ND B:HEM502 1.9 15.8 0.5
NA B:HEM502 2.0 16.6 0.5
NA B:HEM502 2.0 15.4 0.5
NB B:HEM502 2.1 15.8 0.5
NC B:HEM502 2.1 15.5 0.5
NC B:HEM502 2.1 16.4 0.5
NB B:HEM502 2.1 15.8 0.5
SG B:CYS400 2.3 17.2 1.0
S B:DMS504 2.4 27.1 1.0
C1D B:HEM502 2.9 16.2 0.5
C1D B:HEM502 3.0 16.1 0.5
C4D B:HEM502 3.0 16.7 0.5
C4D B:HEM502 3.0 16.6 0.5
C4C B:HEM502 3.0 16.6 0.5
C4B B:HEM502 3.0 16.0 0.5
C1B B:HEM502 3.0 16.4 0.5
C4C B:HEM502 3.0 16.2 0.5
C1A B:HEM502 3.0 16.6 0.5
C4B B:HEM502 3.0 15.6 0.5
C4A B:HEM502 3.1 16.2 0.5
C1A B:HEM502 3.1 16.6 0.5
C1B B:HEM502 3.1 15.4 0.5
C4A B:HEM502 3.1 15.7 0.5
C1C B:HEM502 3.1 16.1 0.5
C1C B:HEM502 3.1 15.9 0.5
O B:DMS504 3.3 32.8 1.0
CB B:CYS400 3.3 15.4 1.0
CHD B:HEM502 3.4 16.4 0.5
CHD B:HEM502 3.4 16.8 0.5
CHB B:HEM502 3.4 16.2 0.5
CHA B:HEM502 3.4 15.7 0.5
CHC B:HEM502 3.4 17.2 0.5
CHA B:HEM502 3.5 15.7 0.5
CHC B:HEM502 3.5 16.8 0.5
CHB B:HEM502 3.5 16.2 0.5
C1 B:DMS504 3.6 30.9 1.0
C2 B:DMS504 3.7 25.9 1.0
CA B:CYS400 4.0 16.2 1.0
C2D B:HEM502 4.2 17.0 0.5
C2D B:HEM502 4.2 17.2 0.5
C3C B:HEM502 4.2 16.9 0.5
C3C B:HEM502 4.2 17.3 0.5
C2B B:HEM502 4.2 15.9 0.5
C3D B:HEM502 4.2 16.1 0.5
C3A B:HEM502 4.3 16.8 0.5
C2A B:HEM502 4.3 15.9 0.5
C2C B:HEM502 4.3 16.1 0.5
C2C B:HEM502 4.3 16.8 0.5
C3D B:HEM502 4.3 17.0 0.5
C3B B:HEM502 4.3 16.0 0.5
C3A B:HEM502 4.3 17.1 0.5
C2B B:HEM502 4.3 15.6 0.5
C2A B:HEM502 4.3 16.9 0.5
C3B B:HEM502 4.3 16.1 0.5
N B:GLY402 4.8 16.8 1.0
C B:CYS400 4.8 16.0 1.0
N B:ILE401 5.0 16.4 1.0

Reference:

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)Phenoxy]}Acetoyl-L-Phenylalanine at 1.64 Angstrom Resolution To Be Published.
Page generated: Wed Aug 6 21:28:16 2025

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