Iron in PDB 5ibg: Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25B

The structure of Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25B, PDB code: 5ibg was solved by C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.63 / 2.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.250, 79.250, 261.170, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 23.9

The binding sites of Iron atom in the Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25B (pdb code 5ibg). 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 25B, PDB code: 5ibg:

Iron binding site 1 out of 1 in the Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25B


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 25B within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:21.5 occ:1.00 FE A:HEM403 0.0 21.5 1.0 NC A:HEM403 2.0 16.6 1.0 NA A:HEM403 2.1 18.5 1.0 ND A:HEM403 2.1 19.9 1.0 NB A:HEM403 2.1 15.5 1.0 SG A:CYS345 2.3 20.8 1.0 N1 A:69S404 2.5 18.1 1.0 C4C A:HEM403 3.0 20.4 1.0 C1C A:HEM403 3.0 22.1 1.0 C4D A:HEM403 3.1 18.8 1.0 C1D A:HEM403 3.1 18.2 1.0 C1A A:HEM403 3.1 22.0 1.0 C4B A:HEM403 3.1 17.2 1.0 C4A A:HEM403 3.1 24.6 1.0 C1B A:HEM403 3.1 21.1 1.0 C23 A:69S404 3.3 20.2 1.0 CHD A:HEM403 3.4 19.4 1.0 CHA A:HEM403 3.4 20.2 1.0 CHC A:HEM403 3.4 17.3 1.0 CB A:CYS345 3.4 22.0 1.0 CHB A:HEM403 3.5 18.8 1.0 C24 A:69S404 3.8 19.7 1.0 C3C A:HEM403 4.2 20.2 1.0 C2C A:HEM403 4.2 20.4 1.0 CA A:CYS345 4.3 21.2 1.0 C22 A:69S404 4.3 22.1 1.0 C3D A:HEM403 4.3 22.4 1.0 C3A A:HEM403 4.3 25.2 1.0 C2A A:HEM403 4.3 23.9 1.0 C2D A:HEM403 4.3 20.5 1.0 C3B A:HEM403 4.3 17.8 1.0 C2B A:HEM403 4.3 21.9 1.0 OG A:SER237 4.7 19.1 1.0 CD A:PRO346 4.8 21.2 1.0 N A:GLY347 4.9 23.6 1.0 C A:CYS345 5.0 23.1 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