Iron in PDB 5lie: Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Imidazole

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Imidazole, PDB code: 5lie was solved by C.Levy, A.W.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.99 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.930, 70.050, 233.660, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.3

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Imidazole (pdb code 5lie). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Imidazole, PDB code: 5lie:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Imidazole


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 CYP126A1 in Complex with Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.1 occ:1.00 FE A:HEM501 0.0 9.1 1.0 NA A:HEM501 2.0 7.1 1.0 NC A:HEM501 2.1 7.9 1.0 ND A:HEM501 2.1 7.3 1.0 NB A:HEM501 2.1 8.3 1.0 N1 A:IMD502 2.3 14.9 1.0 SG A:CYS363 2.4 10.4 1.0 C4A A:HEM501 3.0 7.1 1.0 C4C A:HEM501 3.0 7.7 1.0 C1D A:HEM501 3.1 9.8 1.0 C4B A:HEM501 3.1 10.5 1.0 C1C A:HEM501 3.1 9.3 1.0 C1B A:HEM501 3.1 6.8 1.0 C1A A:HEM501 3.1 8.2 1.0 C4D A:HEM501 3.1 11.7 1.0 C2 A:IMD502 3.1 18.9 1.0 C5 A:IMD502 3.3 23.2 1.0 CHD A:HEM501 3.4 10.3 1.0 CHB A:HEM501 3.4 6.7 1.0 CHA A:HEM501 3.5 9.1 1.0 CHC A:HEM501 3.5 10.0 1.0 CB A:CYS363 3.5 7.3 1.0 CA A:CYS363 4.1 7.9 1.0 C3C A:HEM501 4.3 7.8 1.0 C3A A:HEM501 4.3 6.7 1.0 C2C A:HEM501 4.3 6.1 1.0 C2D A:HEM501 4.3 9.8 1.0 C2A A:HEM501 4.3 8.3 1.0 C2B A:HEM501 4.3 9.9 1.0 C3D A:HEM501 4.3 8.0 1.0 C3B A:HEM501 4.3 8.7 1.0 N3 A:IMD502 4.4 20.9 1.0 C4 A:IMD502 4.4 22.6 1.0 N A:GLY365 4.7 9.0 1.0 C A:CYS363 4.7 6.7 1.0 CB A:ALA253 4.8 15.5 1.0 N A:LEU364 4.8 6.4 1.0 O A:HOH883 4.8 31.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Imidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:19.2 occ:1.00 FE B:HEM501 0.0 19.2 1.0 NA B:HEM501 2.0 17.1 1.0 NC B:HEM501 2.0 21.4 1.0 NB B:HEM501 2.0 19.9 1.0 ND B:HEM501 2.1 19.9 1.0 SG B:CYS363 2.4 19.0 1.0 O B:HOH604 2.4 29.6 1.0 C1B B:HEM501 3.0 19.5 1.0 C1D B:HEM501 3.0 20.2 1.0 C4C B:HEM501 3.1 20.9 1.0 C4D B:HEM501 3.1 18.5 1.0 C4A B:HEM501 3.1 16.0 1.0 C4B B:HEM501 3.1 19.5 1.0 C1C B:HEM501 3.1 17.9 1.0 C1A B:HEM501 3.1 18.6 1.0 CB B:CYS363 3.4 17.3 1.0 CHD B:HEM501 3.4 20.8 1.0 CHB B:HEM501 3.4 19.4 1.0 CHA B:HEM501 3.4 19.7 1.0 CHC B:HEM501 3.5 19.7 1.0 O B:ALA253 3.8 31.2 1.0 CA B:CYS363 4.1 21.1 1.0 C2B B:HEM501 4.3 18.1 1.0 C2D B:HEM501 4.3 22.2 1.0 C3D B:HEM501 4.3 18.6 1.0 C3C B:HEM501 4.3 24.0 1.0 C3B B:HEM501 4.3 17.6 1.0 C2C B:HEM501 4.3 21.4 1.0 C3A B:HEM501 4.3 18.6 1.0 C2A B:HEM501 4.3 17.7 1.0 O B:HOH832 4.5 34.8 1.0 N B:GLY365 4.7 19.2 1.0 N B:LEU364 4.7 21.4 1.0 C B:CYS363 4.7 25.3 1.0 C B:ALA253 4.8 29.3 1.0 O B:HOH919 4.9 38.3 1.0 CB B:ALA253 5.0 32.5 1.0

J.T.Chenge, L.V.Duyet, S.Swami, K.J.Mclean, M.E.Kavanagh, A.G.Coyne, S.E.Rigby, M.R.Cheesman, H.M.Girvan, C.W.Levy, B.Rupp, J.P.Von Kries, C.Abell, D.Leys, A.W.Munro. Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights Into the Mycobacterium Tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem. V. 292 1310 2017.
ISSN: ESSN 1083-351X
PubMed: 27932461
DOI: 10.1074/JBC.M116.748822