Iron in PDB 4g44: Structure of P450 CYP121 in Complex with Lead Compound MB286, 3-((1H- 1,2,4-Triazol-1-Yl)Methyl)Aniline

The structure of Structure of P450 CYP121 in Complex with Lead Compound MB286, 3-((1H- 1,2,4-Triazol-1-Yl)Methyl)Aniline, PDB code: 4g44 was solved by S.A.Hudson, K.J.Mclean, S.Surade, Y.-Q.Yang, D.Leys, A.Ciulli, A.W.Munro, C.Abell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.11 / 1.24
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.640, 77.640, 264.100, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 17.9

The binding sites of Iron atom in the Structure of P450 CYP121 in Complex with Lead Compound MB286, 3-((1H- 1,2,4-Triazol-1-Yl)Methyl)Aniline (pdb code 4g44). 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 Structure of P450 CYP121 in Complex with Lead Compound MB286, 3-((1H- 1,2,4-Triazol-1-Yl)Methyl)Aniline, PDB code: 4g44:

Iron binding site 1 out of 1 in the Structure of P450 CYP121 in Complex with Lead Compound MB286, 3-((1H- 1,2,4-Triazol-1-Yl)Methyl)Aniline


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of P450 CYP121 in Complex with Lead Compound MB286, 3-((1H- 1,2,4-Triazol-1-Yl)Methyl)Aniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:6.7 occ:1.00 FE A:HEM401 0.0 6.7 1.0 NC A:HEM401 2.0 6.8 1.0 NA A:HEM401 2.0 6.2 1.0 ND A:HEM401 2.0 8.6 1.0 NB A:HEM401 2.0 5.7 1.0 NAA A:TZM405 2.2 10.4 1.0 SG A:CYS345 2.3 7.1 1.0 C1A A:HEM401 3.0 6.7 1.0 C1B A:HEM401 3.0 5.7 1.0 C4D A:HEM401 3.0 8.6 1.0 C1D A:HEM401 3.0 8.9 1.0 C1C A:HEM401 3.0 5.7 1.0 C4C A:HEM401 3.1 6.8 1.0 C4A A:HEM401 3.1 6.0 1.0 C4B A:HEM401 3.1 5.7 1.0 CAK A:TZM405 3.1 9.6 1.0 CB A:CYS345 3.4 7.7 1.0 CHB A:HEM401 3.4 5.6 1.0 CHD A:HEM401 3.4 8.6 1.0 CHC A:HEM401 3.4 6.0 1.0 CHA A:HEM401 3.4 7.8 1.0 CAC A:TZM405 3.8 11.6 1.0 CAG A:TZM405 3.9 11.8 1.0 CA A:CYS345 4.2 7.0 1.0 C3B A:HEM401 4.3 6.2 1.0 C2C A:HEM401 4.3 7.1 1.0 C2A A:HEM401 4.3 6.7 1.0 C2B A:HEM401 4.3 6.4 1.0 C3C A:HEM401 4.3 7.4 1.0 C3A A:HEM401 4.3 6.4 1.0 C2D A:HEM401 4.3 10.1 1.0 C3D A:HEM401 4.3 9.9 1.0 OG A:SER237 4.6 6.5 1.0 CD A:PRO346 4.9 9.6 1.0 N A:GLY347 4.9 8.7 1.0 C A:CYS345 4.9 7.3 1.0 CAB A:TZM405 5.0 12.4 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