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Iron in PDB 7d0u: Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine

Enzymatic activity of Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine, PDB code: 7d0u 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) 48.66 / 1.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.897, 128.581, 148.938, 90, 90, 90
R / Rfree (%) 18.6 / 21.4

Iron Binding Sites:

The binding sites of Iron atom in the Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine (pdb code 7d0u). 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-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine, PDB code: 7d0u:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7d0u

Go back to Iron Binding Sites List in 7d0u
Iron binding site 1 out of 4 in the Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine


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-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:16.4
occ:0.50
FE A:HEM501 0.0 16.4 0.5
FE A:HEM501 0.1 16.4 0.5
ND A:HEM501 1.9 15.7 0.5
NA A:HEM501 2.0 15.3 0.5
ND A:HEM501 2.0 16.4 0.5
NA A:HEM501 2.0 16.5 0.5
NB A:HEM501 2.0 15.4 0.5
NB A:HEM501 2.0 16.0 0.5
NC A:HEM501 2.1 16.8 0.5
NC A:HEM501 2.1 15.2 0.5
N A:NEH503 2.2 19.6 1.0
SG A:CYS400 2.3 16.7 1.0
C1D A:HEM501 2.9 15.8 0.5
C4D A:HEM501 3.0 15.4 0.5
C4D A:HEM501 3.0 15.4 0.5
C4A A:HEM501 3.0 15.2 0.5
C1B A:HEM501 3.0 16.0 0.5
C4C A:HEM501 3.0 17.1 0.5
C1D A:HEM501 3.0 15.5 0.5
C1A A:HEM501 3.0 14.9 0.5
C4B A:HEM501 3.0 16.6 0.5
C1B A:HEM501 3.0 16.1 0.5
C1A A:HEM501 3.0 15.6 0.5
C4B A:HEM501 3.0 15.7 0.5
C4C A:HEM501 3.1 16.2 0.5
C4A A:HEM501 3.1 15.3 0.5
C1C A:HEM501 3.1 16.6 0.5
C1C A:HEM501 3.1 16.2 0.5
CHD A:HEM501 3.3 17.1 0.5
CHB A:HEM501 3.4 16.2 0.5
CA A:NEH503 3.4 31.1 1.0
CHA A:HEM501 3.4 15.4 0.5
CHA A:HEM501 3.4 15.1 0.5
CHD A:HEM501 3.4 16.2 0.5
CHC A:HEM501 3.4 16.6 0.5
CB A:CYS400 3.4 14.3 1.0
CHB A:HEM501 3.5 16.0 0.5
CHC A:HEM501 3.5 15.8 0.5
CA A:CYS400 4.1 15.2 1.0
C2D A:HEM501 4.2 16.3 0.5
C3A A:HEM501 4.2 15.7 0.5
C3D A:HEM501 4.2 15.5 0.5
C2A A:HEM501 4.2 14.9 0.5
C3C A:HEM501 4.3 18.1 0.5
C2B A:HEM501 4.3 15.8 0.5
C2B A:HEM501 4.3 16.5 0.5
C2D A:HEM501 4.3 16.1 0.5
C2C A:HEM501 4.3 17.3 0.5
C3B A:HEM501 4.3 16.4 0.5
C3D A:HEM501 4.3 15.9 0.5
C2A A:HEM501 4.3 15.9 0.5
C3C A:HEM501 4.3 17.0 0.5
C3A A:HEM501 4.3 16.1 0.5
C2C A:HEM501 4.3 16.4 0.5
C3B A:HEM501 4.3 15.8 0.5
CB A:NEH503 4.6 31.1 1.0
N A:GLY402 4.8 17.2 1.0
C A:CYS400 4.9 15.4 1.0
CB A:ALA264 5.0 22.0 1.0

Iron binding site 2 out of 4 in 7d0u

Go back to Iron Binding Sites List in 7d0u
Iron binding site 2 out of 4 in the Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine


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-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:16.4
occ:0.50
FE A:HEM501 0.0 16.4 0.5
FE A:HEM501 0.1 16.4 0.5
ND A:HEM501 1.9 16.4 0.5
ND A:HEM501 2.0 15.7 0.5
NA A:HEM501 2.0 16.5 0.5
NB A:HEM501 2.0 15.4 0.5
NA A:HEM501 2.0 15.3 0.5
NC A:HEM501 2.0 15.2 0.5
NB A:HEM501 2.1 16.0 0.5
NC A:HEM501 2.1 16.8 0.5
N A:NEH503 2.3 19.6 1.0
SG A:CYS400 2.3 16.7 1.0
C1D A:HEM501 2.9 15.5 0.5
C4D A:HEM501 2.9 15.4 0.5
C1B A:HEM501 3.0 16.1 0.5
C1D A:HEM501 3.0 15.8 0.5
C4B A:HEM501 3.0 16.6 0.5
C4D A:HEM501 3.0 15.4 0.5
C4C A:HEM501 3.0 16.2 0.5
C1A A:HEM501 3.0 15.6 0.5
C4A A:HEM501 3.0 15.3 0.5
C1A A:HEM501 3.0 14.9 0.5
C4A A:HEM501 3.0 15.2 0.5
C1B A:HEM501 3.1 16.0 0.5
C4B A:HEM501 3.1 15.7 0.5
C4C A:HEM501 3.1 17.1 0.5
C1C A:HEM501 3.1 16.2 0.5
C1C A:HEM501 3.1 16.6 0.5
CHD A:HEM501 3.3 16.2 0.5
CB A:CYS400 3.4 14.3 1.0
CHB A:HEM501 3.4 16.0 0.5
CHA A:HEM501 3.4 15.4 0.5
CHA A:HEM501 3.4 15.1 0.5
CHD A:HEM501 3.4 17.1 0.5
CHB A:HEM501 3.4 16.2 0.5
CHC A:HEM501 3.4 16.6 0.5
CA A:NEH503 3.5 31.1 1.0
CHC A:HEM501 3.5 15.8 0.5
CA A:CYS400 4.0 15.2 1.0
C2B A:HEM501 4.2 16.5 0.5
C2D A:HEM501 4.2 16.1 0.5
C3C A:HEM501 4.2 17.0 0.5
C3A A:HEM501 4.2 16.1 0.5
C3B A:HEM501 4.2 16.4 0.5
C3D A:HEM501 4.2 15.9 0.5
C2A A:HEM501 4.2 15.9 0.5
C2D A:HEM501 4.2 16.3 0.5
C2C A:HEM501 4.2 16.4 0.5
C3A A:HEM501 4.2 15.7 0.5
C3D A:HEM501 4.2 15.5 0.5
C2A A:HEM501 4.3 14.9 0.5
C3C A:HEM501 4.3 18.1 0.5
C2C A:HEM501 4.3 17.3 0.5
C2B A:HEM501 4.3 15.8 0.5
C3B A:HEM501 4.3 15.8 0.5
CB A:NEH503 4.6 31.1 1.0
C A:CYS400 4.8 15.4 1.0
N A:GLY402 4.8 17.2 1.0
N A:ILE401 5.0 16.4 1.0

Iron binding site 3 out of 4 in 7d0u

Go back to Iron Binding Sites List in 7d0u
Iron binding site 3 out of 4 in the Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine


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-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:17.6
occ:0.50
FE B:HEM502 0.0 17.6 0.5
FE B:HEM502 0.1 17.4 0.5
ND B:HEM502 1.9 16.4 0.5
ND B:HEM502 2.0 17.3 0.5
NA B:HEM502 2.0 16.2 0.5
NA B:HEM502 2.0 17.6 0.5
NB B:HEM502 2.1 16.6 0.5
NC B:HEM502 2.1 17.5 0.5
NB B:HEM502 2.1 17.1 0.5
NC B:HEM502 2.1 16.1 0.5
N B:NEH504 2.1 21.3 0.6
N B:NEH504 2.3 24.0 0.4
SG B:CYS400 2.3 17.4 1.0
CA B:NEH504 2.8 28.0 0.4
C1D B:HEM502 2.9 16.9 0.5
C4D B:HEM502 3.0 17.5 0.5
C1D B:HEM502 3.0 16.8 0.5
C4D B:HEM502 3.0 17.4 0.5
C4C B:HEM502 3.0 17.8 0.5
C1A B:HEM502 3.0 17.5 0.5
C4A B:HEM502 3.0 16.6 0.5
C4C B:HEM502 3.0 16.6 0.5
C1B B:HEM502 3.0 16.6 0.5
C4B B:HEM502 3.0 17.7 0.5
C1B B:HEM502 3.0 17.2 0.5
C4B B:HEM502 3.1 17.2 0.5
C1A B:HEM502 3.1 17.5 0.5
C1C B:HEM502 3.1 18.1 0.5
C4A B:HEM502 3.1 16.9 0.5
C1C B:HEM502 3.1 17.0 0.5
CA B:NEH504 3.3 31.0 0.6
CHD B:HEM502 3.4 18.3 0.5
CHD B:HEM502 3.4 16.5 0.5
CHB B:HEM502 3.4 17.2 0.5
CHA B:HEM502 3.4 16.9 0.5
CHA B:HEM502 3.4 16.7 0.5
CHC B:HEM502 3.5 17.9 0.5
CHB B:HEM502 3.5 17.0 0.5
CB B:CYS400 3.5 15.9 1.0
CHC B:HEM502 3.5 17.2 0.5
CB B:NEH504 3.7 26.4 0.4
CA B:CYS400 4.1 15.1 1.0
C2D B:HEM502 4.2 17.6 0.5
C3A B:HEM502 4.2 17.6 0.5
C3D B:HEM502 4.2 16.9 0.5
C2A B:HEM502 4.2 16.8 0.5
C3C B:HEM502 4.2 18.4 0.5
CB B:NEH504 4.2 30.3 0.6
C2C B:HEM502 4.3 18.4 0.5
C2D B:HEM502 4.3 17.1 0.5
C3C B:HEM502 4.3 16.6 0.5
C2B B:HEM502 4.3 16.8 0.5
C3D B:HEM502 4.3 17.3 0.5
C2C B:HEM502 4.3 16.3 0.5
C2A B:HEM502 4.3 17.4 0.5
C3A B:HEM502 4.3 17.3 0.5
C2B B:HEM502 4.3 16.1 0.5
C3B B:HEM502 4.3 17.6 0.5
C3B B:HEM502 4.3 17.4 0.5
C B:CYS400 4.9 16.0 1.0
N B:GLY402 4.9 19.5 1.0

Iron binding site 4 out of 4 in 7d0u

Go back to Iron Binding Sites List in 7d0u
Iron binding site 4 out of 4 in the Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine


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-Enanthyl-L-Prolyl-L- Phenylalanine in Complex with Ethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:17.4
occ:0.50
FE B:HEM502 0.0 17.4 0.5
FE B:HEM502 0.1 17.6 0.5
ND B:HEM502 1.9 17.3 0.5
ND B:HEM502 2.0 16.4 0.5
NA B:HEM502 2.0 17.6 0.5
NA B:HEM502 2.0 16.2 0.5
NB B:HEM502 2.0 17.1 0.5
NC B:HEM502 2.0 16.1 0.5
NB B:HEM502 2.1 16.6 0.5
NC B:HEM502 2.1 17.5 0.5
N B:NEH504 2.2 21.3 0.6
SG B:CYS400 2.3 17.4 1.0
N B:NEH504 2.3 24.0 0.4
CA B:NEH504 2.9 28.0 0.4
C1D B:HEM502 2.9 16.8 0.5
C4D B:HEM502 3.0 17.4 0.5
C4D B:HEM502 3.0 17.5 0.5
C4C B:HEM502 3.0 16.6 0.5
C1D B:HEM502 3.0 16.9 0.5
C1B B:HEM502 3.0 17.2 0.5
C4B B:HEM502 3.0 17.7 0.5
C1A B:HEM502 3.0 17.5 0.5
C4A B:HEM502 3.0 16.9 0.5
C1A B:HEM502 3.0 17.5 0.5
C4C B:HEM502 3.1 17.8 0.5
C1C B:HEM502 3.1 17.0 0.5
C4B B:HEM502 3.1 17.2 0.5
C4A B:HEM502 3.1 16.6 0.5
C1B B:HEM502 3.1 16.6 0.5
C1C B:HEM502 3.1 18.1 0.5
CA B:NEH504 3.3 31.0 0.6
CHD B:HEM502 3.3 16.5 0.5
CB B:CYS400 3.4 15.9 1.0
CHB B:HEM502 3.4 17.0 0.5
CHA B:HEM502 3.4 16.9 0.5
CHA B:HEM502 3.4 16.7 0.5
CHD B:HEM502 3.4 18.3 0.5
CHC B:HEM502 3.5 17.9 0.5
CHC B:HEM502 3.5 17.2 0.5
CHB B:HEM502 3.5 17.2 0.5
CB B:NEH504 3.8 26.4 0.4
CA B:CYS400 4.0 15.1 1.0
C2D B:HEM502 4.2 17.1 0.5
C3C B:HEM502 4.2 16.6 0.5
C2B B:HEM502 4.2 16.8 0.5
C3A B:HEM502 4.2 17.3 0.5
C2D B:HEM502 4.2 17.6 0.5
C3D B:HEM502 4.2 17.3 0.5
C2A B:HEM502 4.2 17.4 0.5
C2C B:HEM502 4.2 16.3 0.5
C3D B:HEM502 4.3 16.9 0.5
C2A B:HEM502 4.3 16.8 0.5
C3A B:HEM502 4.3 17.6 0.5
C3B B:HEM502 4.3 17.6 0.5
C3C B:HEM502 4.3 18.4 0.5
C2C B:HEM502 4.3 18.4 0.5
CB B:NEH504 4.3 30.3 0.6
C2B B:HEM502 4.4 16.1 0.5
C3B B:HEM502 4.4 17.4 0.5
C B:CYS400 4.8 16.0 1.0
N B:GLY402 4.9 19.5 1.0
N B:ILE401 5.0 16.8 1.0

Reference:

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Ethylamine at 1.68 Angstrom Resolution To Be Published.
Page generated: Wed Aug 6 21:29:13 2025

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