Iron in PDB 5op9: The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7E

All present enzymatic activity of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7E:
1.14.21.9;

The structure of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7E, PDB code: 5op9 was solved by C.W.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.75 / 1.46
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.507, 77.507, 264.353, 90.00, 90.00, 120.00
R / Rfree (%)	14.7 / 17.3

The binding sites of Iron atom in the The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7E (pdb code 5op9). 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 The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7E, PDB code: 5op9:

Iron binding site 1 out of 1 in the The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7E within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe404 b:13.8 occ:1.00 FE A:HEM404 0.0 13.8 1.0 NB A:HEM404 2.0 12.4 1.0 NA A:HEM404 2.0 12.6 1.0 ND A:HEM404 2.0 13.8 1.0 NC A:HEM404 2.0 13.8 1.0 O A:HOH565 2.3 20.3 1.0 SG A:CYS345 2.3 14.8 1.0 C4B A:HEM404 3.0 11.7 1.0 C1A A:HEM404 3.0 12.6 1.0 C1B A:HEM404 3.0 11.4 1.0 C4D A:HEM404 3.0 13.5 1.0 C1C A:HEM404 3.1 13.7 1.0 C1D A:HEM404 3.1 14.5 1.0 C4A A:HEM404 3.1 11.6 1.0 C4C A:HEM404 3.1 15.4 1.0 CB A:CYS345 3.4 13.6 1.0 CHA A:HEM404 3.4 12.3 1.0 CHC A:HEM404 3.4 12.3 1.0 CHB A:HEM404 3.4 11.3 1.0 CHD A:HEM404 3.4 15.8 1.0 CA A:CYS345 4.2 13.3 1.0 C3B A:HEM404 4.3 11.5 1.0 C2B A:HEM404 4.3 11.6 1.0 C2A A:HEM404 4.3 12.2 1.0 C2D A:HEM404 4.3 14.7 1.0 C3C A:HEM404 4.3 15.8 1.0 C3A A:HEM404 4.3 11.6 1.0 C2C A:HEM404 4.3 15.2 1.0 C3D A:HEM404 4.3 14.3 1.0 OG A:SER237 4.5 13.0 1.0 O3 A:SO4406 4.8 42.6 1.0 CD A:PRO346 4.8 14.4 1.0 CB A:SER237 4.9 12.3 1.0 C A:CYS345 4.9 14.3 1.0 N A:GLY347 5.0 14.9 1.0

I.M.Taban, H.E.A.E.Elshihawy, B.Torun, B.Zucchini, C.J.Williamson, D.Altuwairigi, A.S.T.Ngu, K.J.Mclean, C.W.Levy, S.Sood, L.B.Marino, A.W.Munro, L.P.S.De Carvalho, C.Simons. Novel Aryl Substituted Pyrazoles As Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem. V. 60 10257 2017.
ISSN: ISSN 1520-4804
PubMed: 29185746
DOI: 10.1021/ACS.JMEDCHEM.7B01562