Iron in PDB 5hdi: Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450

The structure of Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450, PDB code: 5hdi was solved by J.Chenge, M.D.Driscoll, K.J.Mclean, A.W.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.77 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.350, 117.790, 122.090, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 19.2

The binding sites of Iron atom in the Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450 (pdb code 5hdi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450, PDB code: 5hdi:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:14.0 occ:1.00 FE A:HEM501 0.0 14.0 1.0 ND A:HEM501 1.9 14.3 1.0 NA A:HEM501 2.0 12.2 1.0 NB A:HEM501 2.0 12.9 1.0 NC A:HEM501 2.0 11.6 1.0 SG A:CYS386 2.3 15.6 1.0 O A:HOH615 2.4 23.4 1.0 C1D A:HEM501 2.9 12.8 1.0 C4D A:HEM501 3.0 13.6 1.0 C1B A:HEM501 3.0 12.0 1.0 C4C A:HEM501 3.0 15.0 1.0 C4A A:HEM501 3.0 13.5 1.0 C4B A:HEM501 3.1 11.4 1.0 C1A A:HEM501 3.1 11.9 1.0 C1C A:HEM501 3.1 11.0 1.0 CB A:CYS386 3.4 15.0 1.0 CHD A:HEM501 3.4 13.7 1.0 CHB A:HEM501 3.4 12.7 1.0 CHA A:HEM501 3.5 12.7 1.0 CHC A:HEM501 3.5 12.2 1.0 O A:ALA275 3.9 16.2 1.0 CA A:CYS386 4.1 14.9 1.0 C2D A:HEM501 4.2 13.2 1.0 C3D A:HEM501 4.2 14.0 1.0 C2B A:HEM501 4.3 12.2 1.0 C3C A:HEM501 4.3 14.4 1.0 C3A A:HEM501 4.3 11.6 1.0 C2A A:HEM501 4.3 10.9 1.0 C2C A:HEM501 4.3 12.7 1.0 C3B A:HEM501 4.3 12.1 1.0 O A:HOH747 4.5 31.3 0.5 N A:GLY388 4.8 13.2 1.0 C A:CYS386 4.8 15.1 1.0 C A:ALA275 4.8 15.7 1.0 N A:VAL387 4.9 12.5 1.0

Iron binding site 2 out of 2 in the Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structural Characterization of CYP144A1, A Mycobacterium Tuberculosis Cytochrome P450 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:12.5 occ:1.00 FE B:HEM501 0.0 12.5 1.0 ND B:HEM501 2.0 12.5 1.0 NB B:HEM501 2.0 11.9 1.0 NA B:HEM501 2.0 13.0 1.0 NC B:HEM501 2.1 11.3 1.0 SG B:CYS386 2.3 13.7 1.0 O B:HOH620 2.5 21.1 1.0 C1D B:HEM501 3.0 13.5 1.0 C4A B:HEM501 3.0 11.7 1.0 C1B B:HEM501 3.0 10.8 1.0 C4D B:HEM501 3.0 11.4 1.0 C4C B:HEM501 3.0 13.4 1.0 C1A B:HEM501 3.1 10.7 1.0 C1C B:HEM501 3.1 11.4 1.0 C4B B:HEM501 3.1 10.9 1.0 CB B:CYS386 3.4 10.8 1.0 CHB B:HEM501 3.4 11.7 1.0 CHD B:HEM501 3.4 13.1 1.0 CHA B:HEM501 3.4 13.9 1.0 CHC B:HEM501 3.5 10.4 1.0 O B:ALA275 4.0 16.6 1.0 CA B:CYS386 4.0 11.3 1.0 C2A B:HEM501 4.2 10.6 1.0 C2B B:HEM501 4.2 10.9 1.0 C3A B:HEM501 4.2 10.2 1.0 C2D B:HEM501 4.2 11.7 1.0 C2C B:HEM501 4.3 12.5 1.0 C3B B:HEM501 4.3 9.3 1.0 C3D B:HEM501 4.3 12.5 1.0 C3C B:HEM501 4.3 13.0 1.0 O B:HOH799 4.4 28.7 0.5 N B:GLY388 4.8 11.8 1.0 C B:CYS386 4.8 12.7 1.0 C B:ALA275 4.9 15.6 1.0 N B:VAL387 4.9 13.5 1.0

J.Chenge, M.E.Kavanagh, M.D.Driscoll, K.J.Mclean, D.B.Young, T.Cortes, D.Matak-Vinkovic, C.W.Levy, S.E.Rigby, D.Leys, C.Abell, A.W.Munro. Structural Characterization of CYP144A1 - A Cytochrome P450 Enzyme Expressed From Alternative Transcripts in Mycobacterium Tuberculosis. Sci Rep V. 6 26628 2016.
ISSN: ESSN 2045-2322
PubMed: 27225995
DOI: 10.1038/SREP26628