Iodine in PDB 7mfh: Crystal Structure of Bio-32546 Bound Mouse Autotaxin

All present enzymatic activity of Crystal Structure of Bio-32546 Bound Mouse Autotaxin:
3.1.4.39;

The structure of Crystal Structure of Bio-32546 Bound Mouse Autotaxin, PDB code: 7mfh was solved by J.V.Chodaparambil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	61.02, 61.62, 67.32, 89.07, 74.2, 79.88
R / Rfree (%)	21.5 / 26.8

The structure of Crystal Structure of Bio-32546 Bound Mouse Autotaxin also contains other interesting chemical elements:

Zinc	(Zn)	7 atoms
Fluorine	(F)	6 atoms

The binding sites of Iodine atom in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin (pdb code 7mfh). 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 Crystal Structure of Bio-32546 Bound Mouse Autotaxin, PDB code: 7mfh:

Iodine binding site 1 out of 1 in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Bio-32546 Bound Mouse Autotaxin within 5.0Å range: probe atom residue distance (Å) B Occ A:I902 b:100.7 occ:1.00 OG A:SER278 3.2 56.0 1.0 CB A:SER276 4.2 45.7 1.0 N A:VAL277 4.3 54.2 1.0 N A:SER278 4.3 58.6 1.0 CB A:LYS80 4.4 63.5 1.0 CB A:SER278 4.4 63.7 1.0 CD A:LYS80 4.6 73.3 1.0 OG A:SER276 4.7 50.7 1.0 C A:LYS80 4.8 63.3 1.0 N A:SER81 4.8 72.1 1.0 C A:SER276 4.9 52.7 1.0 CA A:SER276 4.9 47.2 1.0 CB A:VAL277 4.9 60.1 1.0 OG A:SER81 4.9 68.8 1.0 CA A:SER81 5.0 70.0 1.0 CA A:VAL277 5.0 47.2 1.0

B.Ma, L.Zhang, L.Sun, Z.Xin, G.Kumaravel, D.Marcotte, J.V.Chodaparambil, Q.Wang, A.Wehr, J.Jing, V.S.Hong, T.Wang, C.Huang, Z.Shao, S.Mi. Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor Bio-32546. Acs Med.Chem.Lett. V. 12 1124 2021.
ISSN: ISSN 1948-5875
PubMed: 34267882
DOI: 10.1021/ACSMEDCHEMLETT.1C00211