Iron in PDB 7cp8: Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Indanylamine

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

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Indanylamine:
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-Indanylamine, PDB code: 7cp8 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) 48.43 / 1.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.709, 128.236, 147.812, 90, 90, 90
R / Rfree (%) 18.3 / 21.3

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-Indanylamine (pdb code 7cp8). 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-Indanylamine, PDB code: 7cp8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7cp8

Go back to Iron Binding Sites List in 7cp8
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-Indanylamine


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-Indanylamine 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 13.1 0.5
ND A:HEM501 1.9 12.2 0.5
ND A:HEM501 2.0 13.1 0.5
NA A:HEM501 2.0 13.0 0.5
NB A:HEM501 2.0 12.8 0.5
NA A:HEM501 2.0 12.3 0.5
N10 A:RM1502 2.0 15.9 1.0
NC A:HEM501 2.0 12.1 0.5
NB A:HEM501 2.1 12.1 0.5
NC A:HEM501 2.1 12.9 0.5
SG A:CYS400 2.3 12.4 1.0
C1D A:HEM501 2.9 12.0 0.5
C4D A:HEM501 2.9 12.3 0.5
C4B A:HEM501 3.0 13.2 0.5
C1D A:HEM501 3.0 13.1 0.5
C4D A:HEM501 3.0 13.1 0.5
C1A A:HEM501 3.0 13.2 0.5
C4C A:HEM501 3.0 12.0 0.5
C4B A:HEM501 3.0 12.4 0.5
C1B A:HEM501 3.0 12.7 0.5
C4C A:HEM501 3.0 13.1 0.5
C4A A:HEM501 3.0 12.7 0.5
C1B A:HEM501 3.0 12.3 0.5
C1A A:HEM501 3.1 12.3 0.5
C1C A:HEM501 3.1 12.3 0.5
C1C A:HEM501 3.1 13.2 0.5
C4A A:HEM501 3.1 12.4 0.5
C9 A:RM1502 3.2 17.9 1.0
CB A:CYS400 3.4 12.7 1.0
CHD A:HEM501 3.4 12.0 0.5
CHD A:HEM501 3.4 13.0 0.5
CHC A:HEM501 3.4 13.2 0.5
CHC A:HEM501 3.4 12.3 0.5
CHA A:HEM501 3.4 13.2 0.5
CHA A:HEM501 3.4 12.4 0.5
CHB A:HEM501 3.4 12.8 0.5
CHB A:HEM501 3.4 12.2 0.5
CA A:CYS400 4.0 12.5 1.0
C1 A:RM1502 4.0 18.0 1.0
C2D A:HEM501 4.2 12.3 0.5
C3C A:HEM501 4.2 12.1 0.5
C3D A:HEM501 4.2 12.6 0.5
C2B A:HEM501 4.2 12.9 0.5
C3B A:HEM501 4.2 13.0 0.5
C2A A:HEM501 4.2 13.4 0.5
C3A A:HEM501 4.2 13.0 0.5
C2C A:HEM501 4.2 12.0 0.5
C2D A:HEM501 4.3 13.0 0.5
C3C A:HEM501 4.3 13.4 0.5
C3D A:HEM501 4.3 13.2 0.5
C2C A:HEM501 4.3 13.2 0.5
C3A A:HEM501 4.3 12.3 0.5
C2B A:HEM501 4.3 12.5 0.5
C2A A:HEM501 4.3 12.4 0.5
C3B A:HEM501 4.3 12.4 0.5
C8 A:RM1502 4.3 17.8 1.0
N A:GLY402 4.7 13.4 1.0
C A:CYS400 4.8 13.1 1.0
C7 A:RM1502 4.8 19.2 1.0
N A:ILE401 4.9 13.1 1.0

Iron binding site 2 out of 4 in 7cp8

Go back to Iron Binding Sites List in 7cp8
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-Indanylamine


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

b:13.1
occ:0.50
FE A:HEM501 0.0 13.1 0.5
FE A:HEM501 0.0 12.3 0.5
ND A:HEM501 1.9 13.1 0.5
ND A:HEM501 2.0 12.2 0.5
NA A:HEM501 2.0 12.3 0.5
NA A:HEM501 2.0 13.0 0.5
N10 A:RM1502 2.0 15.9 1.0
NB A:HEM501 2.1 12.1 0.5
NC A:HEM501 2.1 12.9 0.5
NB A:HEM501 2.1 12.8 0.5
NC A:HEM501 2.1 12.1 0.5
SG A:CYS400 2.3 12.4 1.0
C1D A:HEM501 2.9 13.1 0.5
C4D A:HEM501 3.0 12.3 0.5
C1D A:HEM501 3.0 12.0 0.5
C4D A:HEM501 3.0 13.1 0.5
C4B A:HEM501 3.0 13.2 0.5
C4B A:HEM501 3.0 12.4 0.5
C4C A:HEM501 3.0 13.1 0.5
C1B A:HEM501 3.0 12.3 0.5
C1A A:HEM501 3.0 13.2 0.5
C4A A:HEM501 3.0 12.4 0.5
C1A A:HEM501 3.0 12.3 0.5
C4C A:HEM501 3.0 12.0 0.5
C1C A:HEM501 3.1 13.2 0.5
C1B A:HEM501 3.1 12.7 0.5
C4A A:HEM501 3.1 12.7 0.5
C1C A:HEM501 3.1 12.3 0.5
C9 A:RM1502 3.2 17.9 1.0
CB A:CYS400 3.3 12.7 1.0
CHD A:HEM501 3.3 13.0 0.5
CHC A:HEM501 3.4 13.2 0.5
CHB A:HEM501 3.4 12.2 0.5
CHD A:HEM501 3.4 12.0 0.5
CHA A:HEM501 3.4 13.2 0.5
CHA A:HEM501 3.4 12.4 0.5
CHC A:HEM501 3.4 12.3 0.5
CHB A:HEM501 3.5 12.8 0.5
CA A:CYS400 4.0 12.5 1.0
C1 A:RM1502 4.0 18.0 1.0
C2D A:HEM501 4.2 13.0 0.5
C2D A:HEM501 4.2 12.3 0.5
C3C A:HEM501 4.2 13.4 0.5
C3D A:HEM501 4.2 12.6 0.5
C3C A:HEM501 4.2 12.1 0.5
C2A A:HEM501 4.2 13.4 0.5
C3D A:HEM501 4.3 13.2 0.5
C3A A:HEM501 4.3 12.3 0.5
C3B A:HEM501 4.3 13.0 0.5
C2B A:HEM501 4.3 12.5 0.5
C3A A:HEM501 4.3 13.0 0.5
C2B A:HEM501 4.3 12.9 0.5
C2C A:HEM501 4.3 13.2 0.5
C2A A:HEM501 4.3 12.4 0.5
C2C A:HEM501 4.3 12.0 0.5
C3B A:HEM501 4.3 12.4 0.5
C8 A:RM1502 4.3 17.8 1.0
N A:GLY402 4.8 13.4 1.0
C A:CYS400 4.8 13.1 1.0
C7 A:RM1502 4.8 19.2 1.0
N A:ILE401 4.9 13.1 1.0

Iron binding site 3 out of 4 in 7cp8

Go back to Iron Binding Sites List in 7cp8
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-Indanylamine


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-Indanylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe509

b:11.9
occ:0.70
FE B:HEM509 0.0 11.9 0.7
FE B:HEM509 0.1 13.0 0.3
ND B:HEM509 2.0 12.7 0.3
ND B:HEM509 2.0 12.1 0.7
NA B:HEM509 2.0 12.9 0.3
NC B:HEM509 2.0 12.1 0.7
NA B:HEM509 2.0 11.6 0.7
NB B:HEM509 2.1 12.8 0.3
N10 B:RM1510 2.1 15.3 1.0
NB B:HEM509 2.1 12.2 0.7
NC B:HEM509 2.1 12.7 0.3
SG B:CYS400 2.3 11.9 1.0
C1D B:HEM509 2.9 11.8 0.7
C1D B:HEM509 3.0 12.4 0.3
C4D B:HEM509 3.0 12.4 0.3
C4B B:HEM509 3.0 12.2 0.7
C4D B:HEM509 3.0 11.4 0.7
C4C B:HEM509 3.0 12.5 0.7
C4B B:HEM509 3.0 12.7 0.3
C4C B:HEM509 3.0 12.5 0.3
C1A B:HEM509 3.0 12.7 0.3
C1B B:HEM509 3.0 11.9 0.7
C4A B:HEM509 3.0 12.8 0.3
C1B B:HEM509 3.0 12.9 0.3
C1C B:HEM509 3.0 12.3 0.7
C1A B:HEM509 3.1 11.2 0.7
C1C B:HEM509 3.1 12.5 0.3
C4A B:HEM509 3.1 11.2 0.7
C9 B:RM1510 3.2 16.8 1.0
CB B:CYS400 3.4 11.8 1.0
CHD B:HEM509 3.4 12.1 0.7
CHC B:HEM509 3.4 12.3 0.7
CHD B:HEM509 3.4 12.4 0.3
CHB B:HEM509 3.4 11.6 0.7
CHA B:HEM509 3.4 12.7 0.3
CHC B:HEM509 3.4 12.7 0.3
CHB B:HEM509 3.4 12.8 0.3
CHA B:HEM509 3.4 11.5 0.7
CA B:CYS400 4.0 11.6 1.0
C1 B:RM1510 4.1 17.0 1.0
C2D B:HEM509 4.2 11.8 0.7
C3A B:HEM509 4.2 12.9 0.3
C2D B:HEM509 4.2 12.4 0.3
C2A B:HEM509 4.2 12.9 0.3
C3C B:HEM509 4.2 12.6 0.3
C3C B:HEM509 4.2 12.7 0.7
C2C B:HEM509 4.3 12.5 0.3
C3D B:HEM509 4.3 12.6 0.3
C2C B:HEM509 4.3 12.6 0.7
C3D B:HEM509 4.3 11.7 0.7
C3B B:HEM509 4.3 12.5 0.7
C2B B:HEM509 4.3 12.6 0.7
C2B B:HEM509 4.3 12.8 0.3
C3A B:HEM509 4.3 11.3 0.7
C2A B:HEM509 4.3 11.4 0.7
C3B B:HEM509 4.3 12.8 0.3
C8 B:RM1510 4.3 16.3 1.0
N B:GLY402 4.7 12.5 1.0
C7 B:RM1510 4.8 17.5 1.0
C B:CYS400 4.8 12.1 1.0
N B:ILE401 5.0 12.8 1.0

Iron binding site 4 out of 4 in 7cp8

Go back to Iron Binding Sites List in 7cp8
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-Indanylamine


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-Indanylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe509

b:13.0
occ:0.30
FE B:HEM509 0.0 13.0 0.3
FE B:HEM509 0.1 11.9 0.7
ND B:HEM509 1.9 12.7 0.3
ND B:HEM509 2.0 12.1 0.7
NA B:HEM509 2.0 11.6 0.7
NA B:HEM509 2.0 12.9 0.3
NB B:HEM509 2.1 12.2 0.7
NC B:HEM509 2.1 12.7 0.3
NC B:HEM509 2.1 12.1 0.7
NB B:HEM509 2.1 12.8 0.3
N10 B:RM1510 2.1 15.3 1.0
SG B:CYS400 2.2 11.9 1.0
C1D B:HEM509 2.9 12.4 0.3
C4D B:HEM509 2.9 12.4 0.3
C1D B:HEM509 3.0 11.8 0.7
C4D B:HEM509 3.0 11.4 0.7
C4B B:HEM509 3.0 12.2 0.7
C4C B:HEM509 3.0 12.5 0.3
C1B B:HEM509 3.0 11.9 0.7
C1A B:HEM509 3.0 12.7 0.3
C1A B:HEM509 3.0 11.2 0.7
C4A B:HEM509 3.0 11.2 0.7
C4B B:HEM509 3.1 12.7 0.3
C4C B:HEM509 3.1 12.5 0.7
C4A B:HEM509 3.1 12.8 0.3
C1C B:HEM509 3.1 12.5 0.3
C1C B:HEM509 3.1 12.3 0.7
C1B B:HEM509 3.1 12.9 0.3
C9 B:RM1510 3.3 16.8 1.0
CB B:CYS400 3.3 11.8 1.0
CHD B:HEM509 3.4 12.4 0.3
CHB B:HEM509 3.4 11.6 0.7
CHC B:HEM509 3.4 12.3 0.7
CHD B:HEM509 3.4 12.1 0.7
CHA B:HEM509 3.4 12.7 0.3
CHA B:HEM509 3.4 11.5 0.7
CHC B:HEM509 3.5 12.7 0.3
CHB B:HEM509 3.5 12.8 0.3
CA B:CYS400 4.0 11.6 1.0
C1 B:RM1510 4.1 17.0 1.0
C2D B:HEM509 4.2 12.4 0.3
C3D B:HEM509 4.2 12.6 0.3
C3C B:HEM509 4.2 12.6 0.3
C2A B:HEM509 4.2 12.9 0.3
C2D B:HEM509 4.2 11.8 0.7
C3A B:HEM509 4.2 12.9 0.3
C3A B:HEM509 4.3 11.3 0.7
C2A B:HEM509 4.3 11.4 0.7
C2B B:HEM509 4.3 12.6 0.7
C2C B:HEM509 4.3 12.5 0.3
C3D B:HEM509 4.3 11.7 0.7
C3B B:HEM509 4.3 12.5 0.7
C3C B:HEM509 4.3 12.7 0.7
C2C B:HEM509 4.3 12.6 0.7
C2B B:HEM509 4.3 12.8 0.3
C3B B:HEM509 4.3 12.8 0.3
C8 B:RM1510 4.4 16.3 1.0
N B:GLY402 4.7 12.5 1.0
C B:CYS400 4.8 12.1 1.0
C7 B:RM1510 4.8 17.5 1.0
N B:ILE401 4.9 12.8 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-Indanylamine at 1.68 Angstrom Resolution To Be Published.
Page generated: Fri Sep 24 14:02:52 2021

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