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Iron in PDB 7cx6: Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine

Enzymatic activity of Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine, PDB code: 7cx6 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) 48.03 / 1.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.56, 146.113, 64.624, 90, 100.04, 90
R / Rfree (%) 16.7 / 19.8

Iron Binding Sites:

The binding sites of Iron atom in the Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine (pdb code 7cx6). 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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine, PDB code: 7cx6:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7cx6

Go back to Iron Binding Sites List in 7cx6
Iron binding site 1 out of 4 in the Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine


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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:15.5
occ:0.50
 FE A:HEM501 0.0 15.5 0.5
FE A:HEM501 0.0 14.6 0.5
ND A:HEM501 1.9 14.8 0.5
ND A:HEM501 1.9 13.9 0.5
NA A:HEM501 2.0 13.7 0.5
NA A:HEM501 2.0 14.8 0.5
NB A:HEM501 2.1 14.1 0.5
NC A:HEM501 2.1 15.4 0.5
NC A:HEM501 2.1 14.1 0.5
NB A:HEM501 2.1 15.1 0.5
NBR A:QSC503 2.2 18.6 1.0
SG A:CYS400 2.3 15.8 1.0
C1D A:HEM501 2.9 15.1 0.5
C4D A:HEM501 2.9 15.2 0.5
C1D A:HEM501 2.9 14.0 0.5
C4D A:HEM501 2.9 13.9 0.5
C1A A:HEM501 3.0 14.3 0.5
C1A A:HEM501 3.0 14.7 0.5
C4B A:HEM501 3.0 14.5 0.5
C4A A:HEM501 3.0 14.0 0.5
C4C A:HEM501 3.0 15.7 0.5
C4C A:HEM501 3.0 14.2 0.5
C1B A:HEM501 3.0 14.2 0.5
C4B A:HEM501 3.0 15.0 0.5
C4A A:HEM501 3.1 14.8 0.5
C1B A:HEM501 3.1 15.2 0.5
C1C A:HEM501 3.1 14.0 0.5
C1C A:HEM501 3.1 15.9 0.5
CCL A:QSC503 3.2 18.7 1.0
CHD A:HEM501 3.4 15.4 0.5
CB A:CYS400 3.4 15.2 1.0
CHD A:HEM501 3.4 14.2 0.5
CHA A:HEM501 3.4 15.2 0.5
CHA A:HEM501 3.4 14.3 0.5
CHB A:HEM501 3.4 14.2 0.5
CHB A:HEM501 3.5 15.0 0.5
CHC A:HEM501 3.5 14.3 0.5
CHC A:HEM501 3.5 15.6 0.5
CA A:CYS400 4.0 15.3 1.0
CAE A:QSC503 4.1 19.7 1.0
C2D A:HEM501 4.2 15.4 0.5
C3D A:HEM501 4.2 15.2 0.5
C2D A:HEM501 4.2 14.2 0.5
C3D A:HEM501 4.2 14.7 0.5
C2A A:HEM501 4.2 14.2 0.5
C3A A:HEM501 4.2 14.3 0.5
C2A A:HEM501 4.2 15.5 0.5
CCI A:QSC503 4.2 19.1 1.0
C3C A:HEM501 4.2 14.3 0.5
C3C A:HEM501 4.2 16.1 0.5
C3A A:HEM501 4.2 14.9 0.5
C2B A:HEM501 4.3 14.3 0.5
C2C A:HEM501 4.3 14.4 0.5
C3B A:HEM501 4.3 14.6 0.5
C2B A:HEM501 4.3 15.2 0.5
C2C A:HEM501 4.3 16.1 0.5
C3B A:HEM501 4.3 15.4 0.5
CBF A:QSC503 4.8 19.6 1.0
N A:GLY402 4.8 15.9 1.0
C A:CYS400 4.8 15.0 1.0
CB A:ALA264 4.9 18.2 1.0
N A:ILE401 5.0 15.5 1.0

Iron binding site 2 out of 4 in 7cx6

Go back to Iron Binding Sites List in 7cx6
Iron binding site 2 out of 4 in the Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine


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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:14.6
occ:0.50
 FE A:HEM501 0.0 14.6 0.5
FE A:HEM501 0.0 15.5 0.5
ND A:HEM501 1.9 13.9 0.5
ND A:HEM501 1.9 14.8 0.5
NA A:HEM501 2.0 14.8 0.5
NA A:HEM501 2.0 13.7 0.5
NC A:HEM501 2.1 14.1 0.5
NB A:HEM501 2.1 15.1 0.5
NB A:HEM501 2.1 14.1 0.5
NC A:HEM501 2.1 15.4 0.5
NBR A:QSC503 2.2 18.6 1.0
SG A:CYS400 2.3 15.8 1.0
C1D A:HEM501 2.9 14.0 0.5
C1D A:HEM501 2.9 15.1 0.5
C4D A:HEM501 2.9 15.2 0.5
C4D A:HEM501 2.9 13.9 0.5
C1A A:HEM501 3.0 14.3 0.5
C1A A:HEM501 3.0 14.7 0.5
C4C A:HEM501 3.0 14.2 0.5
C4A A:HEM501 3.0 14.8 0.5
C4B A:HEM501 3.0 15.0 0.5
C4B A:HEM501 3.0 14.5 0.5
C1B A:HEM501 3.0 15.2 0.5
C4A A:HEM501 3.0 14.0 0.5
C4C A:HEM501 3.1 15.7 0.5
C1B A:HEM501 3.1 14.2 0.5
C1C A:HEM501 3.1 14.0 0.5
C1C A:HEM501 3.1 15.9 0.5
CCL A:QSC503 3.2 18.7 1.0
CB A:CYS400 3.4 15.2 1.0
CHD A:HEM501 3.4 14.2 0.5
CHA A:HEM501 3.4 15.2 0.5
CHD A:HEM501 3.4 15.4 0.5
CHA A:HEM501 3.4 14.3 0.5
CHB A:HEM501 3.4 15.0 0.5
CHB A:HEM501 3.5 14.2 0.5
CHC A:HEM501 3.5 14.3 0.5
CHC A:HEM501 3.5 15.6 0.5
CA A:CYS400 4.0 15.3 1.0
CAE A:QSC503 4.1 19.7 1.0
C2D A:HEM501 4.2 14.2 0.5
C3D A:HEM501 4.2 15.2 0.5
C2D A:HEM501 4.2 15.4 0.5
C3D A:HEM501 4.2 14.7 0.5
C2A A:HEM501 4.2 14.2 0.5
C2A A:HEM501 4.2 15.5 0.5
C3A A:HEM501 4.2 14.9 0.5
C3A A:HEM501 4.2 14.3 0.5
C3C A:HEM501 4.2 14.3 0.5
CCI A:QSC503 4.2 19.1 1.0
C2C A:HEM501 4.3 14.4 0.5
C2B A:HEM501 4.3 15.2 0.5
C3C A:HEM501 4.3 16.1 0.5
C2B A:HEM501 4.3 14.3 0.5
C3B A:HEM501 4.3 15.4 0.5
C3B A:HEM501 4.3 14.6 0.5
C2C A:HEM501 4.3 16.1 0.5
CBF A:QSC503 4.8 19.6 1.0
N A:GLY402 4.8 15.9 1.0
C A:CYS400 4.8 15.0 1.0
CB A:ALA264 4.9 18.2 1.0
N A:ILE401 5.0 15.5 1.0

Iron binding site 3 out of 4 in 7cx6

Go back to Iron Binding Sites List in 7cx6
Iron binding site 3 out of 4 in the Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine


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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:15.2
occ:0.50
 FE B:HEM501 0.0 15.2 0.5
FE B:HEM501 0.0 14.3 0.5
ND B:HEM501 1.9 13.7 0.5
ND B:HEM501 1.9 13.5 0.5
NA B:HEM501 2.0 13.0 0.5
NA B:HEM501 2.0 14.3 0.5
NC B:HEM501 2.1 14.5 0.5
NB B:HEM501 2.1 13.5 0.5
NB B:HEM501 2.1 14.3 0.5
NC B:HEM501 2.1 13.3 0.5
NBR B:QSC503 2.2 16.4 1.0
SG B:CYS400 2.3 15.3 1.0
C1D B:HEM501 2.9 14.2 0.5
C1D B:HEM501 2.9 13.8 0.5
C4D B:HEM501 2.9 14.0 0.5
C4D B:HEM501 2.9 13.5 0.5
C1A B:HEM501 3.0 13.3 0.5
C1A B:HEM501 3.0 14.2 0.5
C4C B:HEM501 3.0 13.5 0.5
C4B B:HEM501 3.0 13.3 0.5
C4B B:HEM501 3.0 14.4 0.5
C4C B:HEM501 3.0 14.5 0.5
C4A B:HEM501 3.0 13.4 0.5
C1B B:HEM501 3.1 13.4 0.5
C1B B:HEM501 3.1 14.5 0.5
C4A B:HEM501 3.1 14.7 0.5
C1C B:HEM501 3.1 14.4 0.5
C1C B:HEM501 3.1 13.4 0.5
CCL B:QSC503 3.1 16.6 1.0
CB B:CYS400 3.3 15.9 1.0
CHD B:HEM501 3.4 13.7 0.5
CHA B:HEM501 3.4 13.4 0.5
CHD B:HEM501 3.4 14.0 0.5
CHA B:HEM501 3.4 14.1 0.5
CHC B:HEM501 3.4 14.4 0.5
CHB B:HEM501 3.5 13.0 0.5
CHC B:HEM501 3.5 13.2 0.5
CHB B:HEM501 3.5 14.7 0.5
CAE B:QSC503 4.0 16.0 1.0
CA B:CYS400 4.0 15.3 1.0
C3D B:HEM501 4.2 14.3 0.5
C2D B:HEM501 4.2 14.6 0.5
C3D B:HEM501 4.2 13.9 0.5
C2D B:HEM501 4.2 13.7 0.5
C2A B:HEM501 4.2 13.6 0.5
C3A B:HEM501 4.2 13.8 0.5
CCI B:QSC503 4.2 16.4 1.0
C2A B:HEM501 4.2 14.7 0.5
C3C B:HEM501 4.2 13.5 0.5
C3A B:HEM501 4.3 14.5 0.5
C3C B:HEM501 4.3 14.6 0.5
C2C B:HEM501 4.3 14.7 0.5
C2B B:HEM501 4.3 13.3 0.5
C2B B:HEM501 4.3 14.6 0.5
C2C B:HEM501 4.3 13.6 0.5
C3B B:HEM501 4.3 13.4 0.5
C3B B:HEM501 4.3 14.9 0.5
CBF B:QSC503 4.7 17.3 1.0
C B:CYS400 4.8 16.1 1.0
N B:GLY402 4.8 14.9 1.0
CB B:ALA264 4.9 16.0 1.0
N B:ILE401 5.0 15.3 1.0

Iron binding site 4 out of 4 in 7cx6

Go back to Iron Binding Sites List in 7cx6
Iron binding site 4 out of 4 in the Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine


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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:14.3
occ:0.50
 FE B:HEM501 0.0 14.3 0.5
FE B:HEM501 0.0 15.2 0.5
ND B:HEM501 1.9 13.5 0.5
ND B:HEM501 1.9 13.7 0.5
NA B:HEM501 2.0 14.3 0.5
NA B:HEM501 2.0 13.0 0.5
NB B:HEM501 2.1 14.3 0.5
NC B:HEM501 2.1 13.3 0.5
NC B:HEM501 2.1 14.5 0.5
NB B:HEM501 2.1 13.5 0.5
NBR B:QSC503 2.2 16.4 1.0
SG B:CYS400 2.3 15.3 1.0
C1D B:HEM501 2.9 13.8 0.5
C1D B:HEM501 2.9 14.2 0.5
C4D B:HEM501 2.9 14.0 0.5
C4D B:HEM501 2.9 13.5 0.5
C1A B:HEM501 3.0 13.3 0.5
C4C B:HEM501 3.0 13.5 0.5
C4B B:HEM501 3.0 14.4 0.5
C1A B:HEM501 3.0 14.2 0.5
C4B B:HEM501 3.0 13.3 0.5
C1B B:HEM501 3.0 14.5 0.5
C4C B:HEM501 3.0 14.5 0.5
C4A B:HEM501 3.1 14.7 0.5
C4A B:HEM501 3.1 13.4 0.5
C1B B:HEM501 3.1 13.4 0.5
C1C B:HEM501 3.1 14.4 0.5
C1C B:HEM501 3.1 13.4 0.5
CCL B:QSC503 3.2 16.6 1.0
CB B:CYS400 3.3 15.9 1.0
CHD B:HEM501 3.4 13.7 0.5
CHA B:HEM501 3.4 13.4 0.5
CHA B:HEM501 3.4 14.1 0.5
CHD B:HEM501 3.4 14.0 0.5
CHC B:HEM501 3.4 14.4 0.5
CHC B:HEM501 3.5 13.2 0.5
CHB B:HEM501 3.5 14.7 0.5
CHB B:HEM501 3.5 13.0 0.5
CA B:CYS400 4.0 15.3 1.0
CAE B:QSC503 4.0 16.0 1.0
C2D B:HEM501 4.2 13.7 0.5
C3D B:HEM501 4.2 14.3 0.5
C3D B:HEM501 4.2 13.9 0.5
C2D B:HEM501 4.2 14.6 0.5
C3C B:HEM501 4.2 13.5 0.5
C2A B:HEM501 4.2 13.6 0.5
CCI B:QSC503 4.2 16.4 1.0
C2A B:HEM501 4.2 14.7 0.5
C3A B:HEM501 4.2 13.8 0.5
C3A B:HEM501 4.2 14.5 0.5
C2B B:HEM501 4.3 14.6 0.5
C2C B:HEM501 4.3 13.6 0.5
C3C B:HEM501 4.3 14.6 0.5
C3B B:HEM501 4.3 14.9 0.5
C2C B:HEM501 4.3 14.7 0.5
C2B B:HEM501 4.3 13.3 0.5
C3B B:HEM501 4.3 13.4 0.5
CBF B:QSC503 4.7 17.3 1.0
C B:CYS400 4.8 16.1 1.0
N B:GLY402 4.8 14.9 1.0
CB B:ALA264 4.9 16.0 1.0
N B:ILE401 5.0 15.3 1.0

Reference:

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with (R)-(+)-1-Phenylethylamine at 1.69 Angstrom Resolution To Be Published.
Page generated: Thu Aug 8 03:25:15 2024

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