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Iron in PDB 4dua: Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand

Enzymatic activity of Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand

All present enzymatic activity of Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand:
1.14.14.1;

Protein crystallography data

The structure of Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand, PDB code: 4dua was solved by E.M.Brustad, V.S.Lelyveld, C.D.Snow, N.Crook, F.M.Martinez, T.J.Scholl, A.Jasanoff, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.38 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.831, 152.297, 61.785, 90.00, 94.58, 90.00
R / Rfree (%) 16 / 21.2

Iron Binding Sites:

The binding sites of Iron atom in the Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand (pdb code 4dua). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand, PDB code: 4dua:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4dua

Go back to Iron Binding Sites List in 4dua
Iron binding site 1 out of 2 in the Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:19.0
occ:1.00
FE A:HEM500 0.0 19.0 1.0
NA A:HEM500 2.0 16.6 1.0
NC A:HEM500 2.0 18.4 1.0
NB A:HEM500 2.1 15.0 1.0
ND A:HEM500 2.1 18.4 1.0
O A:HOH840 2.3 7.9 0.5
SG A:CYS400 2.3 21.3 1.0
C4C A:HEM500 3.0 20.1 1.0
C4A A:HEM500 3.0 19.3 1.0
C1A A:HEM500 3.0 18.9 1.0
C4B A:HEM500 3.1 17.8 1.0
C1C A:HEM500 3.1 19.7 1.0
C1D A:HEM500 3.1 19.9 1.0
C1B A:HEM500 3.1 16.2 1.0
C4D A:HEM500 3.1 19.8 1.0
CHD A:HEM500 3.4 17.0 1.0
CB A:CYS400 3.4 16.8 1.0
CHB A:HEM500 3.4 17.6 1.0
CHC A:HEM500 3.5 17.6 1.0
CHA A:HEM500 3.5 16.6 1.0
CA A:CYS400 4.0 18.5 1.0
C3C A:HEM500 4.2 22.7 1.0
C3A A:HEM500 4.2 18.6 1.0
C2A A:HEM500 4.2 22.4 1.0
C2C A:HEM500 4.3 21.1 1.0
C3B A:HEM500 4.3 16.2 1.0
O A:HOH839 4.3 28.8 0.5
C2B A:HEM500 4.3 12.5 1.0
C2D A:HEM500 4.4 18.2 1.0
C3D A:HEM500 4.4 15.4 1.0
O A:ALA264 4.5 32.8 1.0
C A:CYS400 4.8 18.8 1.0
N A:GLY402 4.8 22.0 1.0
N A:ILE401 4.9 20.2 1.0

Iron binding site 2 out of 2 in 4dua

Go back to Iron Binding Sites List in 4dua
Iron binding site 2 out of 2 in the Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P450 BM3H-9D7 Mri Sensor, No Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:19.3
occ:1.00
FE B:HEM501 0.0 19.3 1.0
NA B:HEM501 2.0 18.4 1.0
NB B:HEM501 2.0 12.3 1.0
NC B:HEM501 2.0 16.5 1.0
ND B:HEM501 2.1 18.2 1.0
SG B:CYS400 2.3 19.9 1.0
O B:HOH828 2.8 35.7 0.0
C4B B:HEM501 3.0 19.6 1.0
C4A B:HEM501 3.0 22.2 1.0
C4C B:HEM501 3.0 15.8 1.0
C4D B:HEM501 3.0 18.8 1.0
C1C B:HEM501 3.1 17.8 1.0
C1A B:HEM501 3.1 20.9 1.0
C1B B:HEM501 3.1 15.6 1.0
C1D B:HEM501 3.1 18.3 1.0
CHA B:HEM501 3.4 17.5 1.0
CB B:CYS400 3.4 15.3 1.0
CHC B:HEM501 3.4 16.3 1.0
CHB B:HEM501 3.4 19.2 1.0
CHD B:HEM501 3.4 16.4 1.0
CA B:CYS400 4.0 16.1 1.0
O B:HOH829 4.1 38.6 0.5
C3C B:HEM501 4.2 19.2 1.0
C3B B:HEM501 4.2 18.1 1.0
C2C B:HEM501 4.3 20.6 1.0
C3A B:HEM501 4.3 22.3 1.0
C2B B:HEM501 4.3 15.6 1.0
C2A B:HEM501 4.3 19.8 1.0
C3D B:HEM501 4.3 18.6 1.0
C2D B:HEM501 4.3 16.7 1.0
O B:ALA264 4.4 31.8 1.0
N B:GLY402 4.8 18.9 1.0
C B:CYS400 4.8 18.6 1.0
N B:ILE401 5.0 18.8 1.0

Reference:

E.M.Brustad, V.S.Lelyveld, C.D.Snow, N.Crook, S.T.Jung, F.M.Martinez, T.J.Scholl, A.Jasanoff, F.H.Arnold. Structure-Guided Directed Evolution of Highly Selective P450-Based Magnetic Resonance Imaging Sensors For Dopamine and Serotonin. J.Mol.Biol. V. 422 245 2012.
ISSN: ISSN 0022-2836
PubMed: 22659321
DOI: 10.1016/J.JMB.2012.05.029
Page generated: Sun Dec 13 15:32:17 2020

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