Iron in PDB 5w0c: Cytochrome P450 (Cyp) 2C9 TCA007 Inhibitor Complex

All present enzymatic activity of Cytochrome P450 (Cyp) 2C9 TCA007 Inhibitor Complex:
1.14.13.48; 1.14.13.49; 1.14.13.80; 1.14.99.38;

The structure of Cytochrome P450 (Cyp) 2C9 TCA007 Inhibitor Complex, PDB code: 5w0c was solved by E.F.Johnson, M.-H.Hsu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.54 / 2.00
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	91.394, 91.394, 169.225, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 22.6

The binding sites of Iron atom in the Cytochrome P450 (Cyp) 2C9 TCA007 Inhibitor Complex (pdb code 5w0c). 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 Cytochrome P450 (Cyp) 2C9 TCA007 Inhibitor Complex, PDB code: 5w0c:

Iron binding site 1 out of 1 in the Cytochrome P450 (Cyp) 2C9 TCA007 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450 (Cyp) 2C9 TCA007 Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:20.0 occ:1.00 FE A:HEM500 0.0 20.0 1.0 ND A:HEM500 2.0 19.2 1.0 NB A:HEM500 2.1 18.0 1.0 NA A:HEM500 2.1 17.3 1.0 NC A:HEM500 2.1 16.6 1.0 SG A:CYS435 2.2 20.5 1.0 O A:HOH664 2.4 27.4 1.0 C1D A:HEM500 3.0 23.8 1.0 C4C A:HEM500 3.1 20.4 1.0 C4D A:HEM500 3.1 21.1 1.0 C1A A:HEM500 3.1 18.7 1.0 C1C A:HEM500 3.1 18.6 1.0 C4B A:HEM500 3.1 19.1 1.0 C4A A:HEM500 3.1 15.8 1.0 C1B A:HEM500 3.1 17.1 1.0 CB A:CYS435 3.2 17.9 1.0 CHD A:HEM500 3.4 18.7 1.0 CHA A:HEM500 3.4 19.8 1.0 CHC A:HEM500 3.5 17.1 1.0 CHB A:HEM500 3.5 17.2 1.0 CA A:CYS435 4.1 20.2 1.0 O A:ALA297 4.1 28.5 1.0 O A:HOH739 4.2 36.3 1.0 C2D A:HEM500 4.3 22.3 1.0 C3C A:HEM500 4.3 18.8 1.0 C3D A:HEM500 4.3 23.7 1.0 C2C A:HEM500 4.3 19.8 1.0 C2A A:HEM500 4.3 18.1 1.0 C3B A:HEM500 4.3 18.5 1.0 C3A A:HEM500 4.3 17.0 1.0 C2B A:HEM500 4.3 19.0 1.0 CB A:ALA297 4.7 26.2 1.0 N A:GLY437 4.8 18.9 1.0 C A:CYS435 4.8 21.9 1.0 C A:ALA297 4.9 27.5 1.0 N A:VAL436 4.9 21.1 1.0

R.Liu, X.Lyu, S.M.Batt, M.H.Hsu, M.B.Harbut, C.Vilcheze, B.Cheng, K.Ajayi, B.Yang, Y.Yang, H.Guo, C.Lin, F.Gan, C.Wang, S.G.Franzblau, W.R.Jacobs, G.S.Besra, E.F.Johnson, M.Petrassi, A.K.Chatterjee, K.Futterer, F.Wang. Determinants of the Inhibition of DPRE1 and CYP2C9 By Antitubercular Thiophenes. Angew. Chem. Int. Ed. Engl. V. 56 13011 2017.
ISSN: ESSN 1521-3773
PubMed: 28815830
DOI: 10.1002/ANIE.201707324