Chlorine in PDB 5o4k: Crystal Structure of P450 CYP121 in Complex with Compound 6B.

All present enzymatic activity of Crystal Structure of P450 CYP121 in Complex with Compound 6B.:
1.14.21.9;

The structure of Crystal Structure of P450 CYP121 in Complex with Compound 6B., PDB code: 5o4k 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)	67.23 / 1.50
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.625, 77.625, 264.291, 90.00, 90.00, 120.00
R / Rfree (%)	15.1 / 17.4

The structure of Crystal Structure of P450 CYP121 in Complex with Compound 6B. also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of P450 CYP121 in Complex with Compound 6B. (pdb code 5o4k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of P450 CYP121 in Complex with Compound 6B., PDB code: 5o4k:

Chlorine binding site 1 out of 1 in the Crystal Structure of P450 CYP121 in Complex with Compound 6B.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of P450 CYP121 in Complex with Compound 6B. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:39.0 occ:1.00 CL1 A:9KE405 0.0 39.0 1.0 C20 A:9KE405 1.7 27.9 1.0 C22 A:9KE405 2.7 31.2 1.0 C19 A:9KE405 2.7 22.6 1.0 O A:HOH979 2.7 32.3 1.0 CE2 A:PHE168 3.7 14.8 1.0 O A:HOH773 3.7 24.2 1.0 CZ A:PHE168 3.7 14.5 1.0 C18 A:9KE405 3.9 30.3 1.0 C23 A:9KE405 3.9 34.3 1.0 O A:VAL228 4.0 12.9 1.0 CA A:GLY232 4.0 12.0 1.0 CA A:THR229 4.3 12.9 1.0 C A:GLY232 4.5 12.1 1.0 N A:ALA233 4.5 11.8 1.0 C17 A:9KE405 4.5 26.7 1.0 CZ3 A:TRP182 4.5 15.9 1.0 O A:THR229 4.6 13.1 1.0 CG1 A:VAL228 4.6 15.8 1.0 C A:VAL228 4.6 13.0 1.0 N A:GLY232 4.6 11.5 1.0 CB A:ALA167 4.8 13.3 1.0 CD2 A:PHE168 4.8 14.3 1.0 N A:THR229 4.8 12.5 1.0 CE1 A:PHE168 4.9 17.6 1.0 C A:THR229 4.9 13.5 1.0 CD2 A:LEU164 4.9 18.3 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