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

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

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with Isopropylamine:
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 Isopropylamine, PDB code: 7ckn 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) 48.60 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.666, 128.425, 148.694, 90, 90, 90
R / Rfree (%) 14.9 / 19.9

Other elements in 7ckn:

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

Iron binding site 1 out of 4 in 7ckn

Go back to Iron Binding Sites List in 7ckn
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 Isopropylamine


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 Isopropylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:15.9
occ:0.50
 FE A:HEM501 0.0 15.9 0.5
FE A:HEM501 0.0 15.6 0.5
ND A:HEM501 1.9 16.5 0.5
ND A:HEM501 1.9 15.2 0.5
NA A:HEM501 2.0 14.2 0.5
NA A:HEM501 2.0 15.8 0.5
NC A:HEM501 2.0 16.0 0.5
NC A:HEM501 2.1 14.6 0.5
NB A:HEM501 2.1 16.2 0.5
NB A:HEM501 2.1 15.6 0.5
N1 A:G4O503 2.1 17.7 1.0
SG A:CYS400 2.2 17.4 1.0
C1D A:HEM501 2.9 14.9 0.5
C1D A:HEM501 3.0 14.4 0.5
C4D A:HEM501 3.0 16.2 0.5
C4C A:HEM501 3.0 15.0 0.5
C4C A:HEM501 3.0 14.6 0.5
C1A A:HEM501 3.0 15.5 0.5
C4D A:HEM501 3.0 16.2 0.5
C4A A:HEM501 3.0 14.2 0.5
C1A A:HEM501 3.0 15.5 0.5
C4B A:HEM501 3.0 16.4 0.5
C4A A:HEM501 3.1 14.0 0.5
C1B A:HEM501 3.1 15.2 0.5
C1C A:HEM501 3.1 16.9 0.5
C1C A:HEM501 3.1 15.4 0.5
C4B A:HEM501 3.1 16.1 0.5
C1B A:HEM501 3.1 14.6 0.5
C2 A:G4O503 3.3 16.6 1.0
CHD A:HEM501 3.4 15.6 0.5
CHD A:HEM501 3.4 16.9 0.5
CB A:CYS400 3.4 17.0 1.0
CHA A:HEM501 3.4 15.5 0.5
CHA A:HEM501 3.4 15.1 0.5
CHB A:HEM501 3.4 16.6 0.5
CHB A:HEM501 3.4 15.0 0.5
CHC A:HEM501 3.4 16.1 0.5
CHC A:HEM501 3.5 15.8 0.5
C3 A:G4O503 4.0 19.3 1.0
CA A:CYS400 4.0 15.6 1.0
C3C A:HEM501 4.2 16.4 0.5
C3A A:HEM501 4.2 14.9 0.5
C2A A:HEM501 4.2 16.2 0.5
C3C A:HEM501 4.2 17.0 0.5
C2C A:HEM501 4.2 14.8 0.5
C2A A:HEM501 4.2 16.4 0.5
C2D A:HEM501 4.2 15.8 0.5
C2C A:HEM501 4.2 17.8 0.5
C3D A:HEM501 4.2 16.7 0.5
C3A A:HEM501 4.2 15.1 0.5
C3D A:HEM501 4.2 17.1 0.5
C2D A:HEM501 4.3 15.6 0.5
C2B A:HEM501 4.3 16.6 0.5
C3B A:HEM501 4.3 15.7 0.5
C2B A:HEM501 4.3 16.2 0.5
C3B A:HEM501 4.4 15.7 0.5
C1 A:G4O503 4.4 21.2 1.0
N A:GLY402 4.8 18.1 1.0
C A:CYS400 4.8 15.7 1.0
N A:ILE401 4.9 16.0 1.0

Iron binding site 2 out of 4 in 7ckn

Go back to Iron Binding Sites List in 7ckn
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 Isopropylamine


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 Isopropylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:15.6
occ:0.50
 FE A:HEM501 0.0 15.6 0.5
FE A:HEM501 0.0 15.9 0.5
ND A:HEM501 1.9 16.5 0.5
ND A:HEM501 2.0 15.2 0.5
NA A:HEM501 2.0 14.2 0.5
NA A:HEM501 2.0 15.8 0.5
NC A:HEM501 2.0 16.0 0.5
NC A:HEM501 2.0 14.6 0.5
NB A:HEM501 2.0 16.2 0.5
NB A:HEM501 2.1 15.6 0.5
N1 A:G4O503 2.1 17.7 1.0
SG A:CYS400 2.2 17.4 1.0
C1D A:HEM501 3.0 14.4 0.5
C4C A:HEM501 3.0 14.6 0.5
C1D A:HEM501 3.0 14.9 0.5
C4C A:HEM501 3.0 15.0 0.5
C4D A:HEM501 3.0 16.2 0.5
C4B A:HEM501 3.0 16.4 0.5
C1A A:HEM501 3.0 15.5 0.5
C4D A:HEM501 3.0 16.2 0.5
C1B A:HEM501 3.0 15.2 0.5
C4A A:HEM501 3.0 14.2 0.5
C1A A:HEM501 3.0 15.5 0.5
C4A A:HEM501 3.0 14.0 0.5
C1C A:HEM501 3.1 15.4 0.5
C1C A:HEM501 3.1 16.9 0.5
C4B A:HEM501 3.1 16.1 0.5
C1B A:HEM501 3.1 14.6 0.5
C2 A:G4O503 3.3 16.6 1.0
CHD A:HEM501 3.3 16.9 0.5
CHD A:HEM501 3.4 15.6 0.5
CB A:CYS400 3.4 17.0 1.0
CHC A:HEM501 3.4 16.1 0.5
CHB A:HEM501 3.4 16.6 0.5
CHA A:HEM501 3.4 15.5 0.5
CHC A:HEM501 3.4 15.8 0.5
CHB A:HEM501 3.5 15.0 0.5
CHA A:HEM501 3.5 15.1 0.5
C3 A:G4O503 4.0 19.3 1.0
CA A:CYS400 4.1 15.6 1.0
C3C A:HEM501 4.2 17.0 0.5
C3C A:HEM501 4.2 16.4 0.5
C2C A:HEM501 4.2 14.8 0.5
C3A A:HEM501 4.2 14.9 0.5
C2C A:HEM501 4.2 17.8 0.5
C2A A:HEM501 4.2 16.2 0.5
C2A A:HEM501 4.2 16.4 0.5
C3A A:HEM501 4.2 15.1 0.5
C3D A:HEM501 4.2 16.7 0.5
C2D A:HEM501 4.3 15.6 0.5
C2D A:HEM501 4.3 15.8 0.5
C2B A:HEM501 4.3 16.6 0.5
C3B A:HEM501 4.3 15.7 0.5
C3D A:HEM501 4.3 17.1 0.5
C2B A:HEM501 4.3 16.2 0.5
C3B A:HEM501 4.3 15.7 0.5
C1 A:G4O503 4.4 21.2 1.0
N A:GLY402 4.8 18.1 1.0
C A:CYS400 4.8 15.7 1.0
N A:ILE401 5.0 16.0 1.0

Iron binding site 3 out of 4 in 7ckn

Go back to Iron Binding Sites List in 7ckn
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 Isopropylamine


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 Isopropylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:16.0
occ:0.50
 FE B:HEM501 0.0 16.0 0.5
FE B:HEM501 0.0 15.9 0.5
ND B:HEM501 1.9 14.5 0.5
ND B:HEM501 1.9 16.2 0.5
NA B:HEM501 1.9 14.7 0.5
NA B:HEM501 2.0 15.3 0.5
NC B:HEM501 2.1 14.9 0.5
NB B:HEM501 2.1 16.1 0.5
NC B:HEM501 2.1 15.9 0.5
NB B:HEM501 2.1 15.1 0.5
N1 B:G4O503 2.2 18.3 1.0
SG B:CYS400 2.3 16.5 1.0
C1D B:HEM501 2.9 14.8 0.5
C4D B:HEM501 2.9 15.2 0.5
C1D B:HEM501 2.9 15.7 0.5
C4D B:HEM501 3.0 15.1 0.5
C1A B:HEM501 3.0 14.7 0.5
C1A B:HEM501 3.0 14.9 0.5
C4C B:HEM501 3.0 14.2 0.5
C4A B:HEM501 3.0 14.3 0.5
C4C B:HEM501 3.0 12.9 0.5
C4B B:HEM501 3.0 15.4 0.5
C1B B:HEM501 3.0 14.1 0.5
C4A B:HEM501 3.1 15.3 0.5
C4B B:HEM501 3.1 15.1 0.5
C1B B:HEM501 3.1 12.9 0.5
C1C B:HEM501 3.1 14.7 0.5
C1C B:HEM501 3.1 15.5 0.5
C2 B:G4O503 3.2 16.9 1.0
CHA B:HEM501 3.3 14.2 0.5
CHD B:HEM501 3.3 16.9 0.5
CB B:CYS400 3.4 16.3 1.0
CHA B:HEM501 3.4 14.0 0.5
CHD B:HEM501 3.4 14.5 0.5
CHC B:HEM501 3.4 16.6 0.5
CHB B:HEM501 3.4 17.1 0.5
CHB B:HEM501 3.5 14.4 0.5
CHC B:HEM501 3.5 16.4 0.5
C3 B:G4O503 3.9 18.6 1.0
CA B:CYS400 4.0 15.2 1.0
C3D B:HEM501 4.2 16.2 0.5
C2A B:HEM501 4.2 16.9 0.5
C2D B:HEM501 4.2 15.6 0.5
C3D B:HEM501 4.2 17.5 0.5
C3A B:HEM501 4.2 15.3 0.5
C2A B:HEM501 4.2 15.3 0.5
C3C B:HEM501 4.2 14.5 0.5
C3C B:HEM501 4.2 17.1 0.5
C2D B:HEM501 4.2 15.2 0.5
C2B B:HEM501 4.3 16.8 0.5
C2C B:HEM501 4.3 15.8 0.5
C2C B:HEM501 4.3 15.8 0.5
C3A B:HEM501 4.3 14.6 0.5
C3B B:HEM501 4.3 15.7 0.5
C2B B:HEM501 4.3 14.2 0.5
C3B B:HEM501 4.4 15.3 0.5
C1 B:G4O503 4.4 19.7 1.0
N B:GLY402 4.8 15.4 1.0
C B:CYS400 4.8 16.1 1.0
N B:ILE401 4.9 13.8 1.0
CB B:ALA264 5.0 18.9 1.0

Iron binding site 4 out of 4 in 7ckn

Go back to Iron Binding Sites List in 7ckn
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 Isopropylamine


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 Isopropylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:15.9
occ:0.50
 FE B:HEM501 0.0 15.9 0.5
FE B:HEM501 0.0 16.0 0.5
ND B:HEM501 1.9 16.2 0.5
ND B:HEM501 1.9 14.5 0.5
NA B:HEM501 2.0 14.7 0.5
NA B:HEM501 2.0 15.3 0.5
NB B:HEM501 2.0 16.1 0.5
NC B:HEM501 2.0 15.9 0.5
NC B:HEM501 2.1 14.9 0.5
NB B:HEM501 2.1 15.1 0.5
N1 B:G4O503 2.2 18.3 1.0
SG B:CYS400 2.3 16.5 1.0
C1D B:HEM501 2.9 15.7 0.5
C1D B:HEM501 2.9 14.8 0.5
C4D B:HEM501 3.0 15.2 0.5
C4C B:HEM501 3.0 14.2 0.5
C4B B:HEM501 3.0 15.4 0.5
C4D B:HEM501 3.0 15.1 0.5
C1B B:HEM501 3.0 14.1 0.5
C1A B:HEM501 3.0 14.9 0.5
C1A B:HEM501 3.0 14.7 0.5
C4C B:HEM501 3.0 12.9 0.5
C4A B:HEM501 3.1 14.3 0.5
C4B B:HEM501 3.1 15.1 0.5
C4A B:HEM501 3.1 15.3 0.5
C1C B:HEM501 3.1 14.7 0.5
C1C B:HEM501 3.1 15.5 0.5
C1B B:HEM501 3.1 12.9 0.5
C2 B:G4O503 3.2 16.9 1.0
CHD B:HEM501 3.3 16.9 0.5
CB B:CYS400 3.4 16.3 1.0
CHA B:HEM501 3.4 14.2 0.5
CHC B:HEM501 3.4 16.6 0.5
CHA B:HEM501 3.4 14.0 0.5
CHD B:HEM501 3.4 14.5 0.5
CHB B:HEM501 3.4 17.1 0.5
CHC B:HEM501 3.4 16.4 0.5
CHB B:HEM501 3.5 14.4 0.5
C3 B:G4O503 3.9 18.6 1.0
CA B:CYS400 4.0 15.2 1.0
C3C B:HEM501 4.2 17.1 0.5
C3D B:HEM501 4.2 16.2 0.5
C2B B:HEM501 4.2 16.8 0.5
C3C B:HEM501 4.2 14.5 0.5
C2A B:HEM501 4.2 15.3 0.5
C2A B:HEM501 4.2 16.9 0.5
C2C B:HEM501 4.2 15.8 0.5
C2D B:HEM501 4.2 15.6 0.5
C3D B:HEM501 4.2 17.5 0.5
C3A B:HEM501 4.2 15.3 0.5
C2D B:HEM501 4.2 15.2 0.5
C2C B:HEM501 4.3 15.8 0.5
C3B B:HEM501 4.3 15.7 0.5
C3A B:HEM501 4.3 14.6 0.5
C2B B:HEM501 4.3 14.2 0.5
C3B B:HEM501 4.3 15.3 0.5
C1 B:G4O503 4.4 19.7 1.0
N B:GLY402 4.8 15.4 1.0
C B:CYS400 4.8 16.1 1.0
N B:ILE401 5.0 13.8 1.0
CB B:ALA264 5.0 18.9 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 Isopropylamine at 1.55 Angstrom Resolution To Be Published.
Page generated: Thu Aug 8 03:05:01 2024

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