Iodine in PDB 6rq8: CYP121 in Complex with 3-Iodo Dicyclotyrosine

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

The structure of CYP121 in Complex with 3-Iodo Dicyclotyrosine, PDB code: 6rq8 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)	53.47 / 1.41
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.770, 77.770, 263.870, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 18

The structure of CYP121 in Complex with 3-Iodo Dicyclotyrosine also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Iodine atom in the CYP121 in Complex with 3-Iodo Dicyclotyrosine (pdb code 6rq8). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the CYP121 in Complex with 3-Iodo Dicyclotyrosine, PDB code: 6rq8:

Iodine binding site 1 out of 1 in the CYP121 in Complex with 3-Iodo Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of CYP121 in Complex with 3-Iodo Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:15.5 occ:1.00 I25 A:KEH403 0.0 15.5 1.0 C20 A:KEH403 2.1 12.6 1.0 C21 A:KEH403 3.1 12.1 1.0 C19 A:KEH403 3.1 13.5 1.0 O24 A:KEH403 3.3 11.6 1.0 C4D A:HEM402 3.4 8.6 0.6 C1A A:HEM402 3.5 8.8 0.4 ND A:HEM402 3.6 7.8 0.6 CHA A:HEM402 3.6 8.9 0.6 C1A A:HEM402 3.7 8.7 0.6 C4D A:HEM402 3.7 8.4 0.4 CHA A:HEM402 3.7 9.2 0.4 NA A:HEM402 3.7 8.4 0.4 NA A:HEM402 3.7 7.2 0.6 ND A:HEM402 3.8 7.0 0.4 NH2 A:ARG386 3.8 9.2 1.0 C2A A:HEM402 4.0 10.3 0.4 C3D A:HEM402 4.0 10.4 0.6 CB A:ALA233 4.1 10.3 1.0 OG A:SER237 4.1 8.7 1.0 C1D A:HEM402 4.1 9.6 0.6 FE A:HEM402 4.2 11.5 0.4 FE A:HEM402 4.2 8.3 0.6 C4A A:HEM402 4.2 10.1 0.4 C22 A:KEH403 4.3 12.7 1.0 C2D A:HEM402 4.4 11.6 0.6 C3A A:HEM402 4.4 11.5 0.4 C18 A:KEH403 4.4 13.0 1.0 C3D A:HEM402 4.4 9.2 0.4 C1D A:HEM402 4.4 8.2 0.4 C2A A:HEM402 4.4 8.8 0.6 CZ A:PHE280 4.4 10.2 1.0 C4A A:HEM402 4.4 8.2 0.6 CAA A:HEM402 4.6 14.7 0.4 CAD A:HEM402 4.6 14.6 0.6 C2D A:HEM402 4.8 9.0 0.4 CA A:ALA233 4.8 8.3 1.0 C3A A:HEM402 4.8 9.1 0.6 CBD A:HEM402 4.8 9.6 0.4 CE2 A:PHE280 4.8 11.3 1.0 CBA A:HEM402 4.9 9.4 0.6 C23 A:KEH403 4.9 13.3 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