Iron in PDB 4g46: Structure of Cytochrome P450 CYP121 in Complex with 4-Oxo-4,5,6,7- Tetrahydrobenzofuran-3-Carboxylate

The structure of Structure of Cytochrome P450 CYP121 in Complex with 4-Oxo-4,5,6,7- Tetrahydrobenzofuran-3-Carboxylate, PDB code: 4g46 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)	46.99 / 1.52
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.570, 77.570, 262.990, 90.00, 90.00, 120.00
R / Rfree (%)	14.9 / 17.2

The binding sites of Iron atom in the Structure of Cytochrome P450 CYP121 in Complex with 4-Oxo-4,5,6,7- Tetrahydrobenzofuran-3-Carboxylate (pdb code 4g46). 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 Cytochrome P450 CYP121 in Complex with 4-Oxo-4,5,6,7- Tetrahydrobenzofuran-3-Carboxylate, PDB code: 4g46:

Iron binding site 1 out of 1 in the Structure of Cytochrome P450 CYP121 in Complex with 4-Oxo-4,5,6,7- Tetrahydrobenzofuran-3-Carboxylate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Cytochrome P450 CYP121 in Complex with 4-Oxo-4,5,6,7- Tetrahydrobenzofuran-3-Carboxylate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:6.2 occ:1.00 FE A:HEM401 0.0 6.2 1.0 NA A:HEM401 2.0 4.6 1.0 NC A:HEM401 2.0 5.2 1.0 NB A:HEM401 2.0 4.5 1.0 ND A:HEM401 2.0 5.2 1.0 SG A:CYS345 2.3 7.4 1.0 O A:HOH1229 2.4 13.2 1.0 C4B A:HEM401 3.0 4.7 1.0 C1B A:HEM401 3.0 4.7 1.0 C1A A:HEM401 3.1 5.0 1.0 C1D A:HEM401 3.1 5.7 1.0 C4C A:HEM401 3.1 5.7 1.0 C1C A:HEM401 3.1 5.7 1.0 C4D A:HEM401 3.1 5.4 1.0 C4A A:HEM401 3.1 4.4 1.0 CB A:CYS345 3.4 6.2 1.0 CHA A:HEM401 3.4 5.6 1.0 CHC A:HEM401 3.4 4.9 1.0 CHD A:HEM401 3.5 6.1 1.0 CHB A:HEM401 3.5 5.0 1.0 CA A:CYS345 4.2 5.6 1.0 C3C A:HEM401 4.2 6.4 1.0 C3B A:HEM401 4.3 4.9 1.0 C2D A:HEM401 4.3 6.0 1.0 C2A A:HEM401 4.3 4.8 1.0 C3A A:HEM401 4.3 4.4 1.0 C2C A:HEM401 4.3 6.2 1.0 C3D A:HEM401 4.3 6.5 1.0 C2B A:HEM401 4.3 4.8 1.0 OG A:SER237 4.5 5.6 1.0 O4 A:SO4405 4.6 28.4 1.0 CD A:PRO346 4.8 6.2 1.0 CB A:SER237 4.9 4.8 1.0 N A:GLY347 4.9 7.3 1.0 C A:CYS345 5.0 5.8 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