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Iron in PDB 5xhj: Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan

Enzymatic activity of Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan

All present enzymatic activity of Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan, PDB code: 5xhj was solved by K.Suzuki, O.Shoji, J.K.Stanfield, C.Kasai, H.Sugimoto, Y.Shiro, Y.Watanabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.97 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.653, 146.779, 63.642, 90.00, 97.25, 90.00
R / Rfree (%) 17.8 / 20.6

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan (pdb code 5xhj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan, PDB code: 5xhj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5xhj

Go back to Iron Binding Sites List in 5xhj
Iron binding site 1 out of 2 in the Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:15.5
occ:1.00
FE A:HEM501 0.0 15.5 1.0
ND A:HEM501 1.9 15.6 1.0
NA A:HEM501 2.0 15.5 1.0
NC A:HEM501 2.1 15.6 1.0
NB A:HEM501 2.1 15.3 1.0
SG A:CYS400 2.4 15.9 1.0
C4D A:HEM501 2.9 15.7 1.0
C1D A:HEM501 3.0 15.3 1.0
C1A A:HEM501 3.0 15.8 1.0
C4B A:HEM501 3.0 15.4 1.0
C4A A:HEM501 3.1 15.7 1.0
C1B A:HEM501 3.1 15.5 1.0
C4C A:HEM501 3.1 15.4 1.0
C1C A:HEM501 3.1 15.8 1.0
CB A:CYS400 3.3 15.5 1.0
CHA A:HEM501 3.4 15.4 1.0
CHD A:HEM501 3.4 15.2 1.0
CHC A:HEM501 3.4 15.3 1.0
CHB A:HEM501 3.5 15.7 1.0
CA A:CYS400 4.0 15.5 1.0
C3D A:HEM501 4.2 15.7 1.0
C2D A:HEM501 4.2 15.8 1.0
C2A A:HEM501 4.2 15.7 1.0
C3A A:HEM501 4.3 15.2 1.0
C3C A:HEM501 4.3 15.6 1.0
C2C A:HEM501 4.3 16.1 1.0
C2B A:HEM501 4.3 15.2 1.0
C3B A:HEM501 4.3 15.3 1.0
CE2 A:PHE87 4.5 22.5 1.0
O A:ALA264 4.7 22.2 1.0
C A:CYS400 4.8 15.8 1.0
CB A:ALA264 4.9 24.2 1.0
N A:GLY402 4.9 17.0 1.0
N A:ILE401 5.0 15.8 1.0

Iron binding site 2 out of 2 in 5xhj

Go back to Iron Binding Sites List in 5xhj
Iron binding site 2 out of 2 in the Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:15.8
occ:1.00
FE B:HEM501 0.0 15.8 1.0
ND B:HEM501 1.9 16.4 1.0
NA B:HEM501 2.0 15.6 1.0
NC B:HEM501 2.1 16.5 1.0
NB B:HEM501 2.1 15.6 1.0
SG B:CYS400 2.3 15.6 1.0
O B:HOH787 2.4 27.9 1.0
C1D B:HEM501 2.9 16.3 1.0
C4D B:HEM501 2.9 16.0 1.0
C4A B:HEM501 3.0 15.6 1.0
C1A B:HEM501 3.0 15.8 1.0
C4B B:HEM501 3.1 15.7 1.0
C4C B:HEM501 3.1 16.4 1.0
C1B B:HEM501 3.1 15.7 1.0
C1C B:HEM501 3.1 16.4 1.0
CB B:CYS400 3.3 16.2 1.0
CHD B:HEM501 3.4 16.6 1.0
CHA B:HEM501 3.4 15.9 1.0
CHB B:HEM501 3.4 15.5 1.0
CHC B:HEM501 3.4 15.9 1.0
CA B:CYS400 4.0 16.2 1.0
C2D B:HEM501 4.2 17.1 1.0
C3D B:HEM501 4.2 16.7 1.0
C3A B:HEM501 4.2 15.4 1.0
C2A B:HEM501 4.2 15.9 1.0
C3C B:HEM501 4.3 17.1 1.0
C2C B:HEM501 4.3 17.0 1.0
C2B B:HEM501 4.3 15.2 1.0
C3B B:HEM501 4.3 15.9 1.0
CE2 B:PHE87 4.6 25.2 1.0
O B:ALA264 4.7 24.4 1.0
C B:CYS400 4.8 16.3 1.0
CB B:ALA264 4.9 25.4 1.0
N B:GLY402 5.0 17.5 1.0

Reference:

K.Suzuki, J.K.Stanfield, O.Shoji, S.Yanagisawa, H.Sugimoto, Y.Shiro, Y.Watanabe. Control of Stereoselectivity of Benzylic Hydroxylation Catalysed By Wild-Type Cytochrome P450BM3 Using Decoy Molecules Catalysis Science and V. 7 3332 2017TECHNOLOGY.
ISSN: ISSN 2044-4753
DOI: 10.1039/C7CY01130J
Page generated: Sun Dec 13 16:17:15 2020

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