Iron in PDB 5edt: Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with LIG9

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with LIG9, PDB code: 5edt was solved by M.E.Kavanagh, A.G.Coyne, K.J.Mclean, G.G.James, C.Levy, L.B.Marino, L.P.D.Carvalho, D.S.H.Chan, S.A.Hudson, S.Surade, A.W.Munro, C.Abell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.10 / 2.45
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.000, 77.000, 263.000, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 24.3

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with LIG9 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with LIG9 (pdb code 5edt). 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 of Mycobacterium Tuberculosis CYP121 in Complex with LIG9, PDB code: 5edt:

Iron binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with LIG9


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with LIG9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:21.7 occ:1.00 FE A:HEM401 0.0 21.7 1.0 NC A:HEM401 2.0 22.4 1.0 NA A:HEM401 2.0 20.4 1.0 NB A:HEM401 2.1 19.6 1.0 ND A:HEM401 2.1 22.1 1.0 SG A:CYS345 2.3 23.1 1.0 O A:HOH503 2.5 19.3 1.0 C1C A:HEM401 3.0 21.9 1.0 C4C A:HEM401 3.0 22.9 1.0 C1A A:HEM401 3.0 19.2 1.0 C4B A:HEM401 3.1 19.8 1.0 C4A A:HEM401 3.1 19.4 1.0 C4D A:HEM401 3.1 22.8 1.0 CB A:CYS345 3.2 21.6 1.0 C1D A:HEM401 3.2 22.7 1.0 C1B A:HEM401 3.2 19.6 1.0 CHC A:HEM401 3.4 20.8 1.0 CHA A:HEM401 3.5 20.8 1.0 CHD A:HEM401 3.6 21.3 1.0 CHB A:HEM401 3.6 19.0 1.0 CA A:CYS345 4.1 23.1 1.0 O4 A:SO4403 4.2 58.0 1.0 C3C A:HEM401 4.2 24.0 1.0 C2C A:HEM401 4.2 24.1 1.0 C2A A:HEM401 4.3 19.1 1.0 C3A A:HEM401 4.4 19.4 1.0 C3B A:HEM401 4.4 19.0 1.0 C3D A:HEM401 4.5 23.3 1.0 OG A:SER237 4.5 10.7 1.0 C2D A:HEM401 4.5 24.4 1.0 C2B A:HEM401 4.5 19.0 1.0 CD A:PRO346 4.8 22.9 1.0 C A:CYS345 4.8 23.9 1.0 N A:GLY347 4.8 24.1 1.0 CB A:SER237 4.9 10.2 1.0 N A:PRO346 5.0 23.0 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