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Iron in PDB 7ydb: Crystal Structure of the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine

Enzymatic activity of Crystal Structure of the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine

All present enzymatic activity of Crystal Structure of the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Crystal Structure of the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine, PDB code: 7ydb was solved by S.Dong, J.Chen, Y.Jiang, Z.Cong, Y.Feng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.73 / 1.47
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.053, 144.347, 62.741, 90, 100.06, 90
R / Rfree (%) 16.5 / 19.2

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine (pdb code 7ydb). 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 the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine, PDB code: 7ydb:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7ydb

Go back to Iron Binding Sites List in 7ydb
Iron binding site 1 out of 2 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine


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 the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe502

b:12.9
occ:1.00
 FE A:HEM502 0.0 12.9 1.0
ND A:HEM502 1.9 12.4 1.0
NB A:HEM502 1.9 11.8 1.0
NC A:HEM502 1.9 12.1 1.0
NA A:HEM502 2.0 12.3 1.0
N A:HOA501 2.2 18.9 1.0
SG A:CYS400 2.3 13.3 1.0
C1B A:HEM502 3.0 11.9 1.0
C4C A:HEM502 3.0 11.1 1.0
C1D A:HEM502 3.0 12.4 1.0
C4D A:HEM502 3.0 12.9 1.0
C4B A:HEM502 3.0 12.0 1.0
C4A A:HEM502 3.0 11.0 1.0
C1C A:HEM502 3.0 14.7 1.0
C1A A:HEM502 3.0 13.3 1.0
O A:HOA501 3.1 29.9 1.0
CB A:CYS400 3.3 11.2 1.0
CHB A:HEM502 3.4 11.8 1.0
CHD A:HEM502 3.4 12.3 1.0
CHC A:HEM502 3.4 11.6 1.0
CHA A:HEM502 3.4 12.9 1.0
CA A:CYS400 3.9 13.1 1.0
C2B A:HEM502 4.2 12.5 1.0
C3B A:HEM502 4.2 13.2 1.0
C2D A:HEM502 4.2 14.9 1.0
C3D A:HEM502 4.2 13.9 1.0
C3C A:HEM502 4.2 13.0 1.0
C2C A:HEM502 4.2 15.0 1.0
C3A A:HEM502 4.2 14.1 1.0
C2A A:HEM502 4.2 14.9 1.0
CB A:ALA264 4.6 14.7 1.0
C A:CYS400 4.7 12.6 1.0
N A:GLY402 4.7 13.7 1.0
N22 A:IRV504 4.7 34.2 0.6
N A:ILE401 4.8 13.3 1.0
C21 A:IRV504 4.9 30.5 0.6

Iron binding site 2 out of 2 in 7ydb

Go back to Iron Binding Sites List in 7ydb
Iron binding site 2 out of 2 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine


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 the P450 BM3 Heme Domain Mutant F87V/T268I in Complex with N-Imidazolyl-Pentanoyl-L-Phenylalanine,Ethylbenzene and Hydroxylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:13.0
occ:1.00
 FE B:HEM501 0.0 13.0 1.0
NA B:HEM501 1.9 12.5 1.0
NB B:HEM501 1.9 13.2 1.0
ND B:HEM501 1.9 12.4 1.0
NC B:HEM501 1.9 14.3 1.0
N B:HOA502 2.3 19.8 1.0
SG B:CYS400 2.3 13.6 1.0
C4A B:HEM501 2.9 13.3 1.0
C1B B:HEM501 3.0 14.0 1.0
C1A B:HEM501 3.0 13.4 1.0
C4B B:HEM501 3.0 13.9 1.0
C4D B:HEM501 3.0 12.6 1.0
C4C B:HEM501 3.0 12.8 1.0
C1D B:HEM501 3.0 13.6 1.0
C1C B:HEM501 3.0 13.9 1.0
O B:HOA502 3.0 29.7 1.0
CB B:CYS400 3.3 11.6 1.0
CHB B:HEM501 3.3 12.7 1.0
CHA B:HEM501 3.4 12.1 1.0
CHD B:HEM501 3.4 13.4 1.0
CHC B:HEM501 3.4 12.4 1.0
CA B:CYS400 3.9 13.1 1.0
C3A B:HEM501 4.1 12.6 1.0
C2A B:HEM501 4.2 14.5 1.0
C2B B:HEM501 4.2 13.7 1.0
C3B B:HEM501 4.2 13.2 1.0
C2D B:HEM501 4.2 13.6 1.0
C3D B:HEM501 4.2 13.9 1.0
C3C B:HEM501 4.2 15.0 1.0
C2C B:HEM501 4.2 15.0 1.0
CB B:ALA264 4.6 17.1 1.0
N22 B:IRV504 4.7 37.8 0.6
N B:GLY402 4.7 13.8 1.0
C B:CYS400 4.7 13.8 1.0
N B:ILE401 4.9 13.5 1.0
CA B:GLY402 4.9 16.2 1.0

Reference:

J.Chen, S.Dong, W.Fang, Y.Jiang, Z.Chen, X.Qin, C.Wang, H.Zhou, L.Jin, Y.Feng, B.Wang, Z.Cong. Regiodivergent and Enantioselective Hydroxylation of C-H Bonds By Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules. Angew.Chem.Int.Ed.Engl. V. 62 15088 2023.
ISSN: ESSN 1521-3773
PubMed: 36417593
DOI: 10.1002/ANIE.202215088
Page generated: Fri Aug 9 12:15:51 2024

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