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Iron in PDB 3qoa: Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine.

Enzymatic activity of Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine.

All present enzymatic activity of Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine.:
1.14.14.1;

Protein crystallography data

The structure of Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine., PDB code: 3qoa was solved by M.B.Shah, J.Pascual, C.D.Stout, J.R.Halpert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.34 / 2.10
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 76.760, 76.760, 201.341, 90.00, 90.00, 120.00
R / Rfree (%) 19.7 / 25

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine. (pdb code 3qoa). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine., PDB code: 3qoa:

Iron binding site 1 out of 1 in 3qoa

Go back to Iron Binding Sites List in 3qoa
Iron binding site 1 out of 1 in the Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine.


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 A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with the Inhibitor 4-Benzylpyridine. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:17.6
occ:1.00
 FE A:HEM500 0.0 17.6 1.0
NA A:HEM500 1.8 18.0 1.0
NB A:HEM500 1.9 20.5 1.0
NC A:HEM500 2.0 16.8 1.0
ND A:HEM500 2.1 19.2 1.0
SG A:CYS436 2.3 16.4 1.0
NAK A:3QO501 2.4 35.8 1.0
C1A A:HEM500 2.9 17.2 1.0
C4A A:HEM500 2.9 14.2 1.0
C4C A:HEM500 3.0 16.0 1.0
C4B A:HEM500 3.0 17.2 1.0
C1B A:HEM500 3.0 17.9 1.0
C1C A:HEM500 3.0 14.5 1.0
C4D A:HEM500 3.0 17.8 1.0
CAE A:3QO501 3.0 34.2 1.0
C1D A:HEM500 3.1 16.1 1.0
CB A:CYS436 3.2 18.6 1.0
CHA A:HEM500 3.3 19.0 1.0
CAD A:3QO501 3.3 33.8 1.0
CHB A:HEM500 3.3 16.4 1.0
CHC A:HEM500 3.3 15.3 1.0
CHD A:HEM500 3.3 14.9 1.0
CA A:CYS436 4.0 17.4 1.0
C3A A:HEM500 4.1 11.9 1.0
C2A A:HEM500 4.1 14.2 1.0
C3C A:HEM500 4.1 15.6 1.0
C3B A:HEM500 4.2 15.1 1.0
C2C A:HEM500 4.2 17.3 1.0
C2B A:HEM500 4.2 16.7 1.0
C3D A:HEM500 4.3 12.5 1.0
C2D A:HEM500 4.3 17.6 1.0
CAI A:3QO501 4.4 31.5 1.0
CAH A:3QO501 4.6 31.3 1.0
C A:CYS436 4.7 17.7 1.0
N A:GLY438 4.7 14.6 1.0
N A:LEU437 4.7 17.0 1.0
CG2 A:THR302 4.9 22.2 1.0
CAM A:3QO501 5.0 31.5 1.0

Reference:

M.B.Shah, J.Pascual, Q.Zhang, C.D.Stout, J.R.Halpert. Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)Pyridine: Insight Into Inhibitor Binding and Rearrangement of Active Site Side Chains. Mol.Pharmacol. V. 80 1047 2011.
ISSN: ISSN 0026-895X
PubMed: 21875942
DOI: 10.1124/MOL.111.074427
Page generated: Sun Aug 4 18:52:46 2024

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