Iron in PDB 4g2g: Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4,4'-(1H-1,2,3-Triazole-1,5-Diyl)Diphenol

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4,4'-(1H-1,2,3-Triazole-1,5-Diyl)Diphenol, PDB code: 4g2g was solved by S.A.Hudson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.73 / 2.25
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.365, 77.365, 263.645, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 21.7

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4,4'-(1H-1,2,3-Triazole-1,5-Diyl)Diphenol (pdb code 4g2g). 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 4,4'-(1H-1,2,3-Triazole-1,5-Diyl)Diphenol, PDB code: 4g2g:

Iron binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4,4'-(1H-1,2,3-Triazole-1,5-Diyl)Diphenol


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 4,4'-(1H-1,2,3-Triazole-1,5-Diyl)Diphenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:4.2 occ:1.00 FE A:HEM401 0.0 4.2 1.0 NC A:HEM401 2.0 4.3 1.0 NA A:HEM401 2.0 4.3 1.0 NB A:HEM401 2.1 3.9 1.0 ND A:HEM401 2.1 4.6 1.0 SG A:CYS345 2.3 6.3 1.0 O A:HOH900 2.6 11.3 1.0 C4C A:HEM401 3.0 4.3 1.0 C1C A:HEM401 3.0 4.1 1.0 C4B A:HEM401 3.0 3.8 1.0 C1A A:HEM401 3.1 4.3 1.0 C4A A:HEM401 3.1 4.1 1.0 C4D A:HEM401 3.1 4.8 1.0 C1D A:HEM401 3.1 4.8 1.0 C1B A:HEM401 3.2 3.8 1.0 CB A:CYS345 3.4 6.1 1.0 CHC A:HEM401 3.4 3.9 1.0 CHA A:HEM401 3.5 4.6 1.0 CHD A:HEM401 3.5 4.5 1.0 CHB A:HEM401 3.6 3.9 1.0 CA A:CYS345 4.1 6.7 1.0 O4 A:SO4405 4.2 41.9 1.0 C3C A:HEM401 4.2 4.4 1.0 C2C A:HEM401 4.3 4.2 1.0 C3B A:HEM401 4.4 3.6 1.0 C2A A:HEM401 4.4 4.2 1.0 C3A A:HEM401 4.4 4.2 1.0 C3D A:HEM401 4.5 5.3 1.0 C2D A:HEM401 4.5 5.1 1.0 C2B A:HEM401 4.5 3.7 1.0 OG A:SER237 4.5 3.1 1.0 CD A:PRO346 4.8 7.0 1.0 N A:GLY347 4.8 7.7 1.0 CB A:SER237 4.9 3.0 1.0 C A:CYS345 4.9 7.0 1.0

S.A.Hudson, K.J.Mclean, S.Surade, Y.-Q.Yang, D.Leys, A.Ciulli, A.W.Munro, C.Abell. Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium Tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl. V. 51 9311 2012.
ISSN: ISSN 1433-7851
PubMed: 22890978
DOI: 10.1002/ANIE.201202544