Iron in PDB 6rq0: CYP121 in Complex with 3-Methyl Dicyclotyrosine

All present enzymatic activity of CYP121 in Complex with 3-Methyl Dicyclotyrosine:
1.14.19.70;

The structure of CYP121 in Complex with 3-Methyl Dicyclotyrosine, PDB code: 6rq0 was solved by H.Poddar, C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.77 / 1.60
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	78.259, 78.259, 265.173, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 18.8

The binding sites of Iron atom in the CYP121 in Complex with 3-Methyl Dicyclotyrosine (pdb code 6rq0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the CYP121 in Complex with 3-Methyl Dicyclotyrosine, PDB code: 6rq0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the CYP121 in Complex with 3-Methyl Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP121 in Complex with 3-Methyl Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:7.5 occ:0.57 FE A:HEM402 0.0 7.5 0.6 FE A:HEM402 0.0 7.3 0.4 ND A:HEM402 1.9 6.4 0.6 ND A:HEM402 2.0 6.7 0.4 NA A:HEM402 2.0 6.5 0.4 NA A:HEM402 2.0 6.7 0.6 NB A:HEM402 2.1 7.0 0.4 NC A:HEM402 2.1 7.0 0.6 NC A:HEM402 2.1 7.3 0.4 NB A:HEM402 2.1 7.3 0.6 SG A:CYS345 2.3 8.9 1.0 O A:HOH545 2.6 20.9 1.0 C4D A:HEM402 2.9 8.3 0.6 C1D A:HEM402 2.9 7.3 0.6 C4D A:HEM402 2.9 8.0 0.4 C1A A:HEM402 3.0 8.3 0.4 C1D A:HEM402 3.0 4.9 0.4 C4B A:HEM402 3.0 7.3 0.6 C1A A:HEM402 3.0 8.0 0.6 C4B A:HEM402 3.0 6.4 0.4 C4C A:HEM402 3.0 7.1 0.6 C1B A:HEM402 3.0 7.1 0.4 C4A A:HEM402 3.0 7.3 0.4 C4C A:HEM402 3.0 5.3 0.4 C1B A:HEM402 3.1 5.3 0.6 C4A A:HEM402 3.1 4.8 0.6 C1C A:HEM402 3.1 6.3 0.6 C1C A:HEM402 3.1 7.4 0.4 CB A:CYS345 3.4 8.7 1.0 CHA A:HEM402 3.4 7.3 0.4 CHA A:HEM402 3.4 7.3 0.6 CHD A:HEM402 3.4 7.1 0.6 CHD A:HEM402 3.4 6.9 0.4 CHC A:HEM402 3.4 6.5 0.6 CHB A:HEM402 3.4 7.1 0.4 CHC A:HEM402 3.5 6.5 0.4 CHB A:HEM402 3.5 6.8 0.6 CA A:CYS345 4.2 6.0 1.0 C2D A:HEM402 4.2 10.8 0.6 C2A A:HEM402 4.2 8.6 0.4 C3D A:HEM402 4.2 8.6 0.6 C3A A:HEM402 4.2 10.8 0.4 C3C A:HEM402 4.2 7.2 0.6 C3C A:HEM402 4.2 6.0 0.4 C3D A:HEM402 4.2 6.8 0.4 C2A A:HEM402 4.2 6.8 0.6 C2D A:HEM402 4.2 6.9 0.4 C2C A:HEM402 4.2 8.6 0.6 C3A A:HEM402 4.2 6.8 0.6 C2B A:HEM402 4.2 7.1 0.4 C3B A:HEM402 4.2 8.7 0.4 C3B A:HEM402 4.3 6.7 0.6 C2C A:HEM402 4.3 6.7 0.4 C2B A:HEM402 4.3 5.9 0.6 OG A:SER237 4.6 7.2 1.0 CD A:PRO346 4.7 8.3 1.0 CB A:SER237 4.9 6.6 1.0 C A:CYS345 4.9 8.9 1.0 N A:GLY347 5.0 6.9 1.0

Iron binding site 2 out of 2 in the CYP121 in Complex with 3-Methyl Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of CYP121 in Complex with 3-Methyl Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:7.3 occ:0.43 FE A:HEM402 0.0 7.3 0.4 FE A:HEM402 0.0 7.5 0.6 ND A:HEM402 1.9 6.4 0.6 ND A:HEM402 1.9 6.7 0.4 NA A:HEM402 2.0 6.5 0.4 NA A:HEM402 2.0 6.7 0.6 NC A:HEM402 2.1 7.3 0.4 NB A:HEM402 2.1 7.0 0.4 NB A:HEM402 2.1 7.3 0.6 NC A:HEM402 2.1 7.0 0.6 SG A:CYS345 2.4 8.9 1.0 O A:HOH545 2.6 20.9 1.0 C4D A:HEM402 2.9 8.3 0.6 C4D A:HEM402 2.9 8.0 0.4 C1D A:HEM402 2.9 7.3 0.6 C1D A:HEM402 3.0 4.9 0.4 C1A A:HEM402 3.0 8.3 0.4 C1A A:HEM402 3.0 8.0 0.6 C4B A:HEM402 3.0 7.3 0.6 C4C A:HEM402 3.0 5.3 0.4 C4B A:HEM402 3.0 6.4 0.4 C4C A:HEM402 3.0 7.1 0.6 C4A A:HEM402 3.0 7.3 0.4 C1B A:HEM402 3.0 7.1 0.4 C1B A:HEM402 3.1 5.3 0.6 C4A A:HEM402 3.1 4.8 0.6 C1C A:HEM402 3.1 7.4 0.4 C1C A:HEM402 3.1 6.3 0.6 CHA A:HEM402 3.4 7.3 0.4 CHA A:HEM402 3.4 7.3 0.6 CB A:CYS345 3.4 8.7 1.0 CHD A:HEM402 3.4 7.1 0.6 CHD A:HEM402 3.4 6.9 0.4 CHC A:HEM402 3.4 6.5 0.6 CHC A:HEM402 3.5 6.5 0.4 CHB A:HEM402 3.5 7.1 0.4 CHB A:HEM402 3.5 6.8 0.6 CA A:CYS345 4.2 6.0 1.0 C2D A:HEM402 4.2 10.8 0.6 C2A A:HEM402 4.2 8.6 0.4 C3D A:HEM402 4.2 8.6 0.6 C3C A:HEM402 4.2 6.0 0.4 C3A A:HEM402 4.2 10.8 0.4 C2D A:HEM402 4.2 6.9 0.4 C3D A:HEM402 4.2 6.8 0.4 C2A A:HEM402 4.2 6.8 0.6 C3A A:HEM402 4.2 6.8 0.6 C3C A:HEM402 4.2 7.2 0.6 C3B A:HEM402 4.2 6.7 0.6 C2C A:HEM402 4.3 8.6 0.6 C2B A:HEM402 4.3 5.9 0.6 C2C A:HEM402 4.3 6.7 0.4 C3B A:HEM402 4.3 8.7 0.4 C2B A:HEM402 4.3 7.1 0.4 OG A:SER237 4.6 7.2 1.0 CD A:PRO346 4.7 8.3 1.0 CB A:SER237 4.9 6.6 1.0 C A:CYS345 4.9 8.9 1.0 N A:GLY347 5.0 6.9 1.0

S.Rajput, K.J.Mclean, H.Poddar, I.R.Selvam, G.Nagalingam, J.A.Triccas, C.W.Levy, A.W.Munro, C.A.Hutton. Structure-Activity Relationships Ofcyclo(L-Tyrosyl-L-Tyrosine) Derivatives Binding Tomycobacterium TUBERCULOSISCYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem. V. 62 9792 2019.
ISSN: ISSN 0022-2623
PubMed: 31618032
DOI: 10.1021/ACS.JMEDCHEM.9B01199