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

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

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine:
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 in Complex with N-Propylamine, PDB code: 7con 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) 46.22 / 1.46
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.655, 128.189, 148.518, 90, 90, 90
R / Rfree (%) 15.4 / 18.8

Other elements in 7con:

The structure of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine 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 in Complex with N-Propylamine (pdb code 7con). 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 in Complex with N-Propylamine, PDB code: 7con:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7con

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


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 in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:12.3
occ:0.50
FE A:HEM501 0.0 12.3 0.5
FE A:HEM501 0.0 12.4 0.5
ND A:HEM501 1.9 12.4 0.5
ND A:HEM501 2.0 12.4 0.5
NA A:HEM501 2.0 12.5 0.5
NA A:HEM501 2.0 12.1 0.5
ND A:3CN502 2.1 14.3 0.4
NC A:HEM501 2.1 12.1 0.5
NB A:HEM501 2.1 11.8 0.5
NB A:HEM501 2.1 12.7 0.5
NC A:HEM501 2.1 11.8 0.5
ND A:3CN502 2.2 19.5 0.6
SG A:CYS400 2.3 13.0 1.0
C1D A:HEM501 2.9 11.7 0.5
C4D A:HEM501 3.0 11.4 0.5
C1D A:HEM501 3.0 12.4 0.5
C4D A:HEM501 3.0 12.0 0.5
C4C A:HEM501 3.0 11.9 0.5
C1A A:HEM501 3.0 11.4 0.5
C4A A:HEM501 3.0 11.9 0.5
C1B A:HEM501 3.0 12.7 0.5
C4B A:HEM501 3.0 12.3 0.5
C4C A:HEM501 3.1 12.3 0.5
C1B A:HEM501 3.1 11.7 0.5
C1A A:HEM501 3.1 11.6 0.5
C4B A:HEM501 3.1 13.1 0.5
C4A A:HEM501 3.1 12.1 0.5
C1C A:HEM501 3.1 12.1 0.5
C1C A:HEM501 3.1 12.7 0.5
CC A:3CN502 3.3 14.1 0.4
CC A:3CN502 3.4 20.8 0.6
CHD A:HEM501 3.4 11.9 0.5
CB A:CYS400 3.4 11.2 1.0
CHB A:HEM501 3.4 12.5 0.5
CHA A:HEM501 3.4 12.2 0.5
CHA A:HEM501 3.4 11.9 0.5
CHD A:HEM501 3.4 12.9 0.5
CHC A:HEM501 3.5 12.5 0.5
CHC A:HEM501 3.5 13.0 0.5
CHB A:HEM501 3.5 12.0 0.5
CA A:CYS400 4.1 11.3 1.0
C2D A:HEM501 4.2 12.2 0.5
C3A A:HEM501 4.2 12.5 0.5
C3D A:HEM501 4.2 12.2 0.5
C2A A:HEM501 4.2 11.9 0.5
C3C A:HEM501 4.2 11.9 0.5
C2D A:HEM501 4.3 12.0 0.5
C3C A:HEM501 4.3 13.0 0.5
C2B A:HEM501 4.3 13.5 0.5
C3D A:HEM501 4.3 12.1 0.5
C2B A:HEM501 4.3 11.9 0.5
C2C A:HEM501 4.3 11.4 0.5
C2C A:HEM501 4.3 12.7 0.5
C2A A:HEM501 4.3 11.6 0.5
C3A A:HEM501 4.3 11.6 0.5
C3B A:HEM501 4.3 12.1 0.5
C3B A:HEM501 4.3 13.2 0.5
CB A:3CN502 4.5 16.1 0.4
CB A:3CN502 4.6 23.6 0.6
CA A:3CN502 4.8 16.0 0.4
N A:GLY402 4.8 12.2 1.0
C A:CYS400 4.8 11.1 1.0
N A:ILE401 5.0 11.2 1.0

Iron binding site 2 out of 4 in 7con

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


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 in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:12.4
occ:0.50
FE A:HEM501 0.0 12.4 0.5
FE A:HEM501 0.0 12.3 0.5
ND A:HEM501 1.9 12.4 0.5
ND A:HEM501 2.0 12.4 0.5
NA A:HEM501 2.0 12.1 0.5
NA A:HEM501 2.0 12.5 0.5
NB A:HEM501 2.0 11.8 0.5
NC A:HEM501 2.1 11.8 0.5
NC A:HEM501 2.1 12.1 0.5
ND A:3CN502 2.1 14.3 0.4
NB A:HEM501 2.1 12.7 0.5
ND A:3CN502 2.2 19.5 0.6
SG A:CYS400 2.3 13.0 1.0
C1D A:HEM501 2.9 12.4 0.5
C1D A:HEM501 3.0 11.7 0.5
C4D A:HEM501 3.0 12.0 0.5
C4D A:HEM501 3.0 11.4 0.5
C4B A:HEM501 3.0 12.3 0.5
C4C A:HEM501 3.0 12.3 0.5
C1B A:HEM501 3.0 11.7 0.5
C1A A:HEM501 3.0 11.4 0.5
C4C A:HEM501 3.0 11.9 0.5
C1A A:HEM501 3.1 11.6 0.5
C1B A:HEM501 3.1 12.7 0.5
C4A A:HEM501 3.1 11.9 0.5
C4A A:HEM501 3.1 12.1 0.5
C4B A:HEM501 3.1 13.1 0.5
C1C A:HEM501 3.1 12.7 0.5
C1C A:HEM501 3.1 12.1 0.5
CC A:3CN502 3.3 14.1 0.4
CB A:CYS400 3.3 11.2 1.0
CC A:3CN502 3.4 20.8 0.6
CHD A:HEM501 3.4 12.9 0.5
CHD A:HEM501 3.4 11.9 0.5
CHA A:HEM501 3.4 12.2 0.5
CHA A:HEM501 3.4 11.9 0.5
CHC A:HEM501 3.4 12.5 0.5
CHB A:HEM501 3.4 12.5 0.5
CHB A:HEM501 3.5 12.0 0.5
CHC A:HEM501 3.5 13.0 0.5
CA A:CYS400 4.0 11.3 1.0
C3C A:HEM501 4.2 13.0 0.5
C2D A:HEM501 4.2 12.0 0.5
C2B A:HEM501 4.2 11.9 0.5
C2D A:HEM501 4.2 12.2 0.5
C3D A:HEM501 4.3 12.2 0.5
C2A A:HEM501 4.3 11.9 0.5
C3D A:HEM501 4.3 12.1 0.5
C3A A:HEM501 4.3 12.5 0.5
C2C A:HEM501 4.3 12.7 0.5
C3B A:HEM501 4.3 12.1 0.5
C3A A:HEM501 4.3 11.6 0.5
C3C A:HEM501 4.3 11.9 0.5
C2A A:HEM501 4.3 11.6 0.5
C2C A:HEM501 4.3 11.4 0.5
C2B A:HEM501 4.3 13.5 0.5
C3B A:HEM501 4.3 13.2 0.5
CB A:3CN502 4.6 16.1 0.4
CB A:3CN502 4.7 23.6 0.6
CA A:3CN502 4.8 16.0 0.4
N A:GLY402 4.8 12.2 1.0
C A:CYS400 4.8 11.1 1.0
N A:ILE401 5.0 11.2 1.0

Iron binding site 3 out of 4 in 7con

Go back to Iron Binding Sites List in 7con
Iron binding site 3 out of 4 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine


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 in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:13.3
occ:0.50
FE B:HEM501 0.0 13.3 0.5
FE B:HEM501 0.0 13.2 0.5
ND B:HEM501 1.9 12.8 0.5
ND B:HEM501 2.0 12.8 0.5
ND B:3CN502 2.0 10.0 0.2
NA B:HEM501 2.0 12.6 0.5
NA B:HEM501 2.0 12.4 0.5
NC B:HEM501 2.1 12.9 0.5
NB B:HEM501 2.1 13.3 0.5
NB B:HEM501 2.1 12.7 0.5
NC B:HEM501 2.1 12.6 0.5
ND B:3CN502 2.2 17.3 0.8
SG B:CYS400 2.3 14.2 1.0
C1D B:HEM501 2.9 12.8 0.5
C4D B:HEM501 2.9 12.4 0.5
C1D B:HEM501 3.0 12.7 0.5
C4D B:HEM501 3.0 12.6 0.5
C1A B:HEM501 3.0 12.4 0.5
C4B B:HEM501 3.0 13.1 0.5
C4C B:HEM501 3.0 13.5 0.5
C4C B:HEM501 3.0 13.4 0.5
C4A B:HEM501 3.0 12.9 0.5
C4B B:HEM501 3.0 12.9 0.5
C1B B:HEM501 3.1 13.3 0.5
C1B B:HEM501 3.1 13.0 0.5
C1A B:HEM501 3.1 12.3 0.5
C4A B:HEM501 3.1 12.5 0.5
C1C B:HEM501 3.1 13.0 0.5
C1C B:HEM501 3.1 12.6 0.5
CC B:3CN502 3.2 10.6 0.2
CC B:3CN502 3.4 20.6 0.8
CHD B:HEM501 3.4 13.6 0.5
CB B:CYS400 3.4 13.3 1.0
CHD B:HEM501 3.4 13.7 0.5
CHA B:HEM501 3.4 12.8 0.5
CHA B:HEM501 3.4 12.6 0.5
CHB B:HEM501 3.4 13.3 0.5
CHC B:HEM501 3.4 13.9 0.5
CHC B:HEM501 3.5 13.5 0.5
CHB B:HEM501 3.5 13.6 0.5
CA B:CYS400 4.0 12.3 1.0
C2D B:HEM501 4.2 13.1 0.5
C3D B:HEM501 4.2 12.9 0.5
C3A B:HEM501 4.2 13.4 0.5
C2A B:HEM501 4.2 12.9 0.5
C3C B:HEM501 4.2 13.5 0.5
C2D B:HEM501 4.3 12.8 0.5
C3C B:HEM501 4.3 13.5 0.5
C2C B:HEM501 4.3 12.5 0.5
C2C B:HEM501 4.3 13.4 0.5
C3B B:HEM501 4.3 13.2 0.5
C2B B:HEM501 4.3 13.2 0.5
C2B B:HEM501 4.3 12.5 0.5
C3D B:HEM501 4.3 13.0 0.5
C3A B:HEM501 4.3 12.6 0.5
C2A B:HEM501 4.3 12.6 0.5
C3B B:HEM501 4.3 13.0 0.5
CB B:3CN502 4.4 11.4 0.2
CB B:3CN502 4.7 26.5 0.8
N B:GLY402 4.8 14.2 1.0
CA B:3CN502 4.8 11.0 0.2
C B:CYS400 4.8 12.9 1.0
N B:ILE401 5.0 13.6 1.0

Iron binding site 4 out of 4 in 7con

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


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 in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:13.2
occ:0.50
FE B:HEM501 0.0 13.2 0.5
FE B:HEM501 0.0 13.3 0.5
ND B:HEM501 1.9 12.8 0.5
ND B:HEM501 1.9 12.8 0.5
ND B:3CN502 2.0 10.0 0.2
NA B:HEM501 2.0 12.4 0.5
NA B:HEM501 2.0 12.6 0.5
NB B:HEM501 2.0 13.3 0.5
NC B:HEM501 2.0 12.6 0.5
NC B:HEM501 2.1 12.9 0.5
NB B:HEM501 2.1 12.7 0.5
ND B:3CN502 2.2 17.3 0.8
SG B:CYS400 2.3 14.2 1.0
C1D B:HEM501 2.9 12.7 0.5
C1D B:HEM501 2.9 12.8 0.5
C4D B:HEM501 3.0 12.4 0.5
C4D B:HEM501 3.0 12.6 0.5
C4C B:HEM501 3.0 13.5 0.5
C4B B:HEM501 3.0 13.1 0.5
C1B B:HEM501 3.0 13.3 0.5
C1A B:HEM501 3.0 12.4 0.5
C4B B:HEM501 3.1 12.9 0.5
C1A B:HEM501 3.1 12.3 0.5
C4A B:HEM501 3.1 12.5 0.5
C4C B:HEM501 3.1 13.4 0.5
C4A B:HEM501 3.1 12.9 0.5
C1C B:HEM501 3.1 12.6 0.5
C1B B:HEM501 3.1 13.0 0.5
C1C B:HEM501 3.1 13.0 0.5
CC B:3CN502 3.2 10.6 0.2
CB B:CYS400 3.3 13.3 1.0
CHD B:HEM501 3.4 13.7 0.5
CC B:3CN502 3.4 20.6 0.8
CHD B:HEM501 3.4 13.6 0.5
CHA B:HEM501 3.4 12.8 0.5
CHA B:HEM501 3.4 12.6 0.5
CHB B:HEM501 3.4 13.6 0.5
CHC B:HEM501 3.4 13.9 0.5
CHC B:HEM501 3.5 13.5 0.5
CHB B:HEM501 3.5 13.3 0.5
CA B:CYS400 4.0 12.3 1.0
C2D B:HEM501 4.2 13.1 0.5
C3C B:HEM501 4.2 13.5 0.5
C3D B:HEM501 4.2 12.9 0.5
C2D B:HEM501 4.2 12.8 0.5
C2A B:HEM501 4.2 12.9 0.5
C2C B:HEM501 4.2 12.5 0.5
C3A B:HEM501 4.2 13.4 0.5
C2B B:HEM501 4.2 13.2 0.5
C3B B:HEM501 4.3 13.2 0.5
C3A B:HEM501 4.3 12.6 0.5
C3D B:HEM501 4.3 13.0 0.5
C2A B:HEM501 4.3 12.6 0.5
C3C B:HEM501 4.3 13.5 0.5
C2C B:HEM501 4.3 13.4 0.5
C2B B:HEM501 4.3 12.5 0.5
C3B B:HEM501 4.3 13.0 0.5
CB B:3CN502 4.5 11.4 0.2
CB B:3CN502 4.7 26.5 0.8
N B:GLY402 4.8 14.2 1.0
CA B:3CN502 4.8 11.0 0.2
C B:CYS400 4.8 12.9 1.0
N B:ILE401 5.0 13.6 1.0

Reference:

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine at 1.46 Angstrom Resolution To Be Published.
Page generated: Thu Aug 8 03:11:54 2024

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