Iron in PDB 5ibj: Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 6

The structure of Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 6, PDB code: 5ibj was solved by C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.66 / 2.50
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.670, 77.670, 264.320, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 23.1

The binding sites of Iron atom in the Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 6 (pdb code 5ibj). 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 Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 6, PDB code: 5ibj:

Iron binding site 1 out of 1 in the Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe404 b:8.8 occ:1.00 FE A:HEM404 0.0 8.8 1.0 NC A:HEM404 2.0 9.9 1.0 NB A:HEM404 2.1 7.0 1.0 ND A:HEM404 2.1 10.9 1.0 NA A:HEM404 2.1 8.3 1.0 SG A:CYS345 2.3 7.2 1.0 O A:HOH524 2.5 15.9 1.0 C1C A:HEM404 3.0 10.3 1.0 C4C A:HEM404 3.0 9.4 1.0 C4B A:HEM404 3.0 7.1 1.0 C1D A:HEM404 3.1 10.3 1.0 C4D A:HEM404 3.1 12.2 1.0 C1A A:HEM404 3.1 11.3 1.0 C4A A:HEM404 3.1 8.7 1.0 C1B A:HEM404 3.1 7.4 1.0 CHC A:HEM404 3.4 7.8 1.0 CHD A:HEM404 3.4 9.5 1.0 CHA A:HEM404 3.4 12.6 1.0 CB A:CYS345 3.5 8.9 1.0 CHB A:HEM404 3.5 9.7 1.0 O4 A:SO4406 4.2 33.0 1.0 C3C A:HEM404 4.2 7.8 1.0 C2C A:HEM404 4.2 9.0 1.0 C3B A:HEM404 4.3 6.4 1.0 C2D A:HEM404 4.3 11.7 1.0 C3D A:HEM404 4.3 13.9 1.0 CA A:CYS345 4.3 10.7 1.0 C3A A:HEM404 4.3 10.2 1.0 C2A A:HEM404 4.3 10.1 1.0 C2B A:HEM404 4.3 7.3 1.0 OG A:SER237 4.5 9.0 1.0 CD A:PRO346 4.7 10.9 1.0 CB A:SER237 4.8 9.1 1.0 C A:CYS345 5.0 13.2 1.0

M.E.Kavanagh, A.G.Coyne, K.J.Mclean, G.G.James, C.W.Levy, L.B.Marino, L.P.De Carvalho, D.S.Chan, S.A.Hudson, S.Surade, D.Leys, A.W.Munro, C.Abell. Fragment-Based Approaches to the Development of Mycobacterium Tuberculosis CYP121 Inhibitors. J.Med.Chem. V. 59 3272 2016.
ISSN: ISSN 0022-2623
PubMed: 27002486
DOI: 10.1021/ACS.JMEDCHEM.6B00007