Iron in PDB 5li7: Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea, PDB code: 5li7 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)	57.31 / 1.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.250, 69.910, 226.140, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 20.3

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea (pdb code 5li7). 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 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea, PDB code: 5li7:
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 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea


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 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea 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 NC A:HEM501 2.0 6.2 1.0 N10 A:6XD502 2.0 11.8 1.0 NA A:HEM501 2.0 6.7 1.0 ND A:HEM501 2.0 7.2 1.0 NB A:HEM501 2.1 7.8 1.0 SG A:CYS363 2.4 11.2 1.0 C4C A:HEM501 3.0 7.8 1.0 C09 A:6XD502 3.0 20.2 1.0 C1D A:HEM501 3.0 7.6 1.0 C1B A:HEM501 3.0 6.2 1.0 C4A A:HEM501 3.1 6.4 1.0 C11 A:6XD502 3.1 18.0 1.0 C4D A:HEM501 3.1 7.8 1.0 C1C A:HEM501 3.1 8.5 1.0 C1A A:HEM501 3.1 6.9 1.0 C4B A:HEM501 3.2 8.8 1.0 CHD A:HEM501 3.4 7.9 1.0 CHA A:HEM501 3.4 6.6 1.0 CHB A:HEM501 3.4 5.5 1.0 CHC A:HEM501 3.5 7.5 1.0 CB A:CYS363 3.5 8.5 1.0 CA A:CYS363 4.1 7.8 1.0 N08 A:6XD502 4.2 16.8 1.0 C12 A:6XD502 4.2 20.5 1.0 C3D A:HEM501 4.2 7.8 1.0 C2C A:HEM501 4.3 11.0 1.0 C2D A:HEM501 4.3 8.3 1.0 C3A A:HEM501 4.3 7.1 1.0 C3C A:HEM501 4.3 9.0 1.0 C2B A:HEM501 4.3 8.7 1.0 C3B A:HEM501 4.3 9.1 1.0 C2A A:HEM501 4.3 7.8 1.0 N A:GLY365 4.7 8.7 1.0 C A:CYS363 4.8 8.6 1.0 N A:LEU364 4.8 8.8 1.0 CB A:ALA253 5.0 15.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea


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 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:13.4 occ:1.00 FE B:HEM501 0.0 13.4 1.0 NC B:HEM501 2.0 12.6 1.0 N10 B:6XD502 2.0 17.9 1.0 NA B:HEM501 2.0 12.6 1.0 NB B:HEM501 2.0 14.4 1.0 ND B:HEM501 2.1 14.3 1.0 SG B:CYS363 2.3 13.5 1.0 C09 B:6XD502 2.9 24.6 1.0 C4B B:HEM501 3.0 12.7 1.0 C4D B:HEM501 3.0 12.8 1.0 C1C B:HEM501 3.0 13.9 1.0 C1A B:HEM501 3.0 11.7 1.0 C4C B:HEM501 3.1 11.9 1.0 C4A B:HEM501 3.1 13.4 1.0 C1B B:HEM501 3.1 12.7 1.0 C1D B:HEM501 3.1 14.0 1.0 C11 B:6XD502 3.1 26.8 1.0 CHC B:HEM501 3.4 13.4 1.0 CB B:CYS363 3.4 14.3 1.0 CHA B:HEM501 3.4 12.1 1.0 CHB B:HEM501 3.4 12.8 1.0 CHD B:HEM501 3.5 13.1 1.0 CA B:CYS363 4.0 13.5 1.0 N08 B:6XD502 4.1 22.8 1.0 C12 B:6XD502 4.2 23.5 1.0 C2B B:HEM501 4.2 15.9 1.0 C2C B:HEM501 4.2 14.7 1.0 C3B B:HEM501 4.3 13.3 1.0 C2D B:HEM501 4.3 12.8 1.0 C3A B:HEM501 4.3 10.5 1.0 C3D B:HEM501 4.3 12.7 1.0 C3C B:HEM501 4.3 15.7 1.0 C2A B:HEM501 4.3 11.4 1.0 N B:GLY365 4.7 14.1 1.0 C B:CYS363 4.7 15.0 1.0 N B:LEU364 4.8 14.8 0.5 N B:LEU364 4.9 14.4 0.5 CB B:ALA253 4.9 22.1 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