Iron in PDB 5li6: Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide, PDB code: 5li6 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)	32.14 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.620, 59.660, 118.470, 90.00, 98.03, 90.00
R / Rfree (%)	18.6 / 24.2

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide (pdb code 5li6). 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 N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide, PDB code: 5li6:
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 N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide


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 N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.8 occ:1.00 FE A:HEM501 0.0 9.8 1.0 ND A:HEM501 2.0 10.0 1.0 NB A:HEM501 2.0 7.8 1.0 NC A:HEM501 2.0 10.8 1.0 NA A:HEM501 2.1 10.5 1.0 SG A:CYS363 2.5 10.9 1.0 C1D A:HEM501 3.0 9.9 1.0 C4D A:HEM501 3.0 11.7 1.0 C4A A:HEM501 3.1 6.5 1.0 C4B A:HEM501 3.1 8.6 1.0 C1C A:HEM501 3.1 6.5 1.0 C1B A:HEM501 3.1 5.9 1.0 C4C A:HEM501 3.1 12.0 1.0 C1A A:HEM501 3.1 5.2 1.0 CAM A:6XF502 3.3 12.8 1.0 CHB A:HEM501 3.4 7.4 1.0 CHD A:HEM501 3.4 11.5 1.0 CHA A:HEM501 3.4 9.3 1.0 CHC A:HEM501 3.4 7.9 1.0 CAG A:6XF502 3.5 15.5 1.0 CB A:CYS363 3.5 8.6 1.0 CAY A:6XF502 3.9 15.1 1.0 CA A:CYS363 3.9 7.2 1.0 CAV A:6XF502 4.2 15.1 1.0 C3D A:HEM501 4.2 9.3 1.0 C2D A:HEM501 4.2 8.0 1.0 C3B A:HEM501 4.3 7.8 1.0 C3C A:HEM501 4.3 12.1 1.0 C2C A:HEM501 4.3 11.4 1.0 C2B A:HEM501 4.3 7.1 1.0 C3A A:HEM501 4.3 6.8 1.0 C2A A:HEM501 4.3 10.1 1.0 NBD A:6XF502 4.5 16.6 1.0 N A:GLY365 4.5 10.7 1.0 CAN A:6XF502 4.6 17.4 1.0 C A:CYS363 4.6 8.7 1.0 N A:LEU364 4.7 6.4 1.0 CAH A:6XF502 4.7 19.3 1.0 OAF A:6XF502 4.7 17.6 1.0 CAO A:6XF502 5.0 14.3 1.0 CA A:GLY365 5.0 11.0 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide


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 N-Isopropyl-N-((3-(4-Methoxyphenyl)-1,2,4-Oxadiazol-5-Yl) Methyl)-2-(4-Nitrophenyl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:14.8 occ:1.00 FE B:HEM501 0.0 14.8 1.0 NB B:HEM501 1.9 11.7 1.0 ND B:HEM501 2.0 11.4 1.0 NC B:HEM501 2.0 13.6 1.0 NA B:HEM501 2.1 9.0 1.0 SG B:CYS363 2.6 14.8 1.0 C1B B:HEM501 3.0 13.1 1.0 C4D B:HEM501 3.0 12.2 1.0 C4B B:HEM501 3.0 16.1 1.0 C1D B:HEM501 3.0 14.0 1.0 C1C B:HEM501 3.1 14.9 1.0 C4C B:HEM501 3.1 14.7 1.0 C4A B:HEM501 3.1 10.1 1.0 C1A B:HEM501 3.1 9.2 1.0 CAM B:6XF502 3.3 19.5 1.0 CHA B:HEM501 3.4 12.5 1.0 CHB B:HEM501 3.4 11.0 1.0 CHD B:HEM501 3.4 15.5 1.0 CHC B:HEM501 3.4 10.5 1.0 CAG B:6XF502 3.5 17.4 1.0 CB B:CYS363 3.5 15.2 1.0 CAY B:6XF502 3.9 19.0 1.0 CA B:CYS363 4.0 13.5 1.0 CAV B:6XF502 4.2 18.7 1.0 C2B B:HEM501 4.2 12.4 1.0 C3D B:HEM501 4.2 11.1 1.0 C3B B:HEM501 4.2 11.0 1.0 C2D B:HEM501 4.2 10.1 1.0 C3C B:HEM501 4.3 18.3 1.0 C2C B:HEM501 4.3 16.4 1.0 C2A B:HEM501 4.3 10.8 1.0 C3A B:HEM501 4.3 12.3 1.0 NBD B:6XF502 4.5 17.8 1.0 CAN B:6XF502 4.6 16.6 1.0 N B:GLY365 4.6 16.2 1.0 C B:CYS363 4.7 15.8 1.0 CAH B:6XF502 4.7 17.3 1.0 N B:LEU364 4.7 15.5 1.0 OAF B:6XF502 4.7 21.3 1.0 CAO B:6XF502 5.0 17.0 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