Iron in PDB 4ktk: Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(3-Amino-4-(4-Hydroxyphenyl)-1H-Pyrazol-5-Yl)Benzene-1,3-Diol

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(3-Amino-4-(4-Hydroxyphenyl)-1H-Pyrazol-5-Yl)Benzene-1,3-Diol, PDB code: 4ktk 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)	38.47 / 1.40
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.770, 77.770, 263.600, 90.00, 90.00, 120.00
R / Rfree (%)	15.5 / 18.3

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(3-Amino-4-(4-Hydroxyphenyl)-1H-Pyrazol-5-Yl)Benzene-1,3-Diol (pdb code 4ktk). 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-(3-Amino-4-(4-Hydroxyphenyl)-1H-Pyrazol-5-Yl)Benzene-1,3-Diol, PDB code: 4ktk:

Iron binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(3-Amino-4-(4-Hydroxyphenyl)-1H-Pyrazol-5-Yl)Benzene-1,3-Diol


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-(3-Amino-4-(4-Hydroxyphenyl)-1H-Pyrazol-5-Yl)Benzene-1,3-Diol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:12.2 occ:1.00 FE A:HEM401 0.0 12.2 1.0 ND A:HEM401 2.0 13.1 1.0 NC A:HEM401 2.0 10.1 1.0 NA A:HEM401 2.0 10.5 1.0 NB A:HEM401 2.1 11.5 1.0 SG A:CYS345 2.4 15.4 1.0 O A:HOH524 2.5 27.3 1.0 C4D A:HEM401 3.0 12.6 1.0 C1A A:HEM401 3.1 11.6 1.0 C1D A:HEM401 3.1 11.6 1.0 C4B A:HEM401 3.1 9.6 1.0 C1B A:HEM401 3.1 9.9 1.0 C4A A:HEM401 3.1 9.0 1.0 C4C A:HEM401 3.1 10.7 1.0 C1C A:HEM401 3.1 11.4 1.0 CHA A:HEM401 3.4 12.5 1.0 CHC A:HEM401 3.4 10.1 1.0 CB A:CYS345 3.4 14.7 1.0 CHD A:HEM401 3.4 11.1 1.0 CHB A:HEM401 3.4 9.8 1.0 O4 A:SO4402 4.0 70.1 1.0 CA A:CYS345 4.2 14.2 1.0 C3C A:HEM401 4.3 11.5 1.0 C2A A:HEM401 4.3 11.3 1.0 C3D A:HEM401 4.3 13.3 1.0 C2B A:HEM401 4.3 9.5 1.0 C2D A:HEM401 4.3 14.7 1.0 C3B A:HEM401 4.3 10.2 1.0 C2C A:HEM401 4.3 11.9 1.0 C3A A:HEM401 4.3 10.6 1.0 OG A:SER237 4.5 10.7 1.0 CD A:PRO346 4.8 14.9 1.0 CB A:SER237 4.9 10.4 1.0 C A:CYS345 5.0 16.0 1.0

S.A.Hudson, S.Surade, A.G.Coyne, K.J.Mclean, D.Leys, A.W.Munro, C.Abell. Overcoming the Limitations of Fragment Merging: Rescuing A Strained Merged Fragment Series Targeting Mycobacterium Tuberculosis CYP121. Chemmedchem V. 8 1451 2013.
ISSN: ISSN 1860-7179
PubMed: 23788280
DOI: 10.1002/CMDC.201300219