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Iron in PDB 7yde: Crystal Structure of the P450 BM3 Heme Domain Mutant F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine and Hydroxylamine

Enzymatic activity of Crystal Structure of the P450 BM3 Heme Domain Mutant F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine and Hydroxylamine

All present enzymatic activity of Crystal Structure of the P450 BM3 Heme Domain Mutant F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine 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 F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine and Hydroxylamine, PDB code: 7yde 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) 39.41 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.413, 148.177, 64.571, 90, 99.96, 90
R / Rfree (%) 16.3 / 19.2

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine and Hydroxylamine (pdb code 7yde). 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 F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine and Hydroxylamine, PDB code: 7yde:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7yde

Go back to Iron Binding Sites List in 7yde
Iron binding site 1 out of 2 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine 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 F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine and Hydroxylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:20.1
occ:1.00
 FE A:HEM501 0.0 20.1 1.0
NB A:HEM501 2.0 18.8 1.0
ND A:HEM501 2.0 20.1 1.0
NA A:HEM501 2.0 21.0 1.0
NC A:HEM501 2.1 20.6 1.0
SG A:CYS400 2.3 20.3 1.0
N A:HOA502 2.5 26.1 1.0
O A:HOA502 2.5 37.1 1.0
C1B A:HEM501 3.0 20.4 1.0
C4A A:HEM501 3.0 17.5 1.0
C1D A:HEM501 3.0 18.6 1.0
C4C A:HEM501 3.1 19.0 1.0
C4D A:HEM501 3.1 21.5 1.0
C4B A:HEM501 3.1 22.6 1.0
C1A A:HEM501 3.1 20.1 1.0
C1C A:HEM501 3.1 21.0 1.0
CB A:CYS400 3.4 18.1 1.0
CHB A:HEM501 3.4 18.5 1.0
CHD A:HEM501 3.4 19.9 1.0
CHA A:HEM501 3.5 22.0 1.0
CHC A:HEM501 3.5 21.1 1.0
CA A:CYS400 4.1 18.2 1.0
C2B A:HEM501 4.3 20.1 1.0
C3A A:HEM501 4.3 17.7 1.0
C2D A:HEM501 4.3 20.4 1.0
C3B A:HEM501 4.3 19.3 1.0
C2A A:HEM501 4.3 17.0 1.0
C3C A:HEM501 4.3 20.0 1.0
C3D A:HEM501 4.3 21.3 1.0
C2C A:HEM501 4.3 21.9 1.0
N2 A:IC6503 4.5 31.7 0.2
N A:GLY402 4.8 21.7 1.0
C3 A:IC6503 4.8 31.7 0.2
CB A:ALA264 4.8 31.4 1.0
C A:CYS400 4.8 18.5 1.0

Iron binding site 2 out of 2 in 7yde

Go back to Iron Binding Sites List in 7yde
Iron binding site 2 out of 2 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine 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 F87T/T268V/I263V in Complex with N-Imidazolyl-Hexanoyl-L-Phenylalanine and Hydroxylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:19.3
occ:1.00
 FE B:HEM502 0.0 19.3 1.0
ND B:HEM502 2.0 19.6 1.0
NB B:HEM502 2.0 18.3 1.0
NC B:HEM502 2.0 19.9 1.0
NA B:HEM502 2.1 18.6 1.0
SG B:CYS400 2.3 18.6 1.0
N B:HOA503 2.5 27.2 1.0
O B:HOA503 2.5 35.8 1.0
C4B B:HEM502 3.0 18.7 1.0
C1D B:HEM502 3.0 21.7 1.0
C1B B:HEM502 3.0 19.6 1.0
C4D B:HEM502 3.0 22.0 1.0
C4C B:HEM502 3.0 18.6 1.0
C1C B:HEM502 3.1 21.0 1.0
C4A B:HEM502 3.1 17.4 1.0
C1A B:HEM502 3.1 16.8 1.0
CB B:CYS400 3.3 20.6 1.0
CHC B:HEM502 3.4 18.9 1.0
CHB B:HEM502 3.4 16.4 1.0
CHD B:HEM502 3.4 18.1 1.0
CHA B:HEM502 3.5 19.6 1.0
CA B:CYS400 4.1 21.4 1.0
C3B B:HEM502 4.2 20.0 1.0
C2D B:HEM502 4.2 20.6 1.0
C3D B:HEM502 4.3 20.1 1.0
C2B B:HEM502 4.3 17.0 1.0
C3C B:HEM502 4.3 19.9 1.0
C2C B:HEM502 4.3 19.0 1.0
C3A B:HEM502 4.3 18.8 1.0
C2A B:HEM502 4.3 19.2 1.0
N2 B:IC6501 4.6 37.8 0.3
C B:CYS400 4.8 20.2 1.0
N B:GLY402 4.8 20.1 1.0
CB B:ALA264 4.9 28.9 1.0
N B:ILE401 5.0 18.7 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 12:18:30 2024

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