Iodine in PDB 6xlo: Crystal Structure of Braf in Complex with Inhibitor

The structure of Crystal Structure of Braf in Complex with Inhibitor, PDB code: 6xlo was solved by J.Yin, C.Eigenbrot, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.73 / 2.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.059, 104.779, 60.258, 90, 109.69, 90
R / Rfree (%)	23.5 / 26.7

The structure of Crystal Structure of Braf in Complex with Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Iodine atom in the Crystal Structure of Braf in Complex with Inhibitor (pdb code 6xlo). 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 Braf in Complex with Inhibitor, PDB code: 6xlo:

Iodine binding site 1 out of 1 in the Crystal Structure of Braf in Complex with Inhibitor


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 Braf in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I802 b:43.3 occ:1.00 NH1 A:ARG603 3.5 50.7 1.0 O A:HOH941 3.5 16.0 1.0 OE1 A:GLN496 3.5 38.6 1.0 CB A:SER602 3.6 39.2 1.0 N A:ARG603 3.7 38.2 1.0 O A:HOH933 3.7 12.2 1.0 CG A:GLN496 3.8 33.6 1.0 CA A:SER602 3.8 38.0 1.0 CB A:ASN500 3.8 25.1 1.0 CZ A:ARG603 4.0 50.5 1.0 CG A:ASN500 4.1 28.8 1.0 O A:GLN496 4.1 27.7 1.0 CG A:ARG603 4.1 42.9 1.0 CD A:GLN496 4.1 37.6 1.0 C A:SER602 4.3 38.4 1.0 C A:GLN496 4.3 27.5 1.0 CA A:ALA497 4.4 25.9 1.0 N A:ALA497 4.5 26.4 1.0 OD1 A:ASN500 4.5 31.0 1.0 ND2 A:ASN500 4.5 28.9 1.0 NH2 A:ARG603 4.5 50.3 1.0 NE A:ARG603 4.6 47.9 1.0 CB A:ARG603 4.6 40.1 1.0 CB A:GLN496 4.6 30.6 1.0 CA A:ARG603 4.7 38.7 1.0 CD A:ARG603 4.8 45.5 1.0 OG A:SER602 4.8 41.3 1.0

M.P.Huestis, D.Dela Cruz, A.G.Dipasquale, M.R.Durk, C.Eigenbrot, P.Gibbons, A.Gobbi, T.L.Hunsaker, H.La, D.H.Leung, W.Liu, S.Malek, M.Merchant, J.G.Moffat, C.S.Muli, C.J.Orr, B.T.Parr, F.Shanahan, C.J.Sneeringer, W.Wang, I.Yen, J.Yin, M.Siu, J.Rudolph. Targeting Kras Mutant Cancers Via Combination Treatment: Discovery of A 5-Fluoro-4-(3 H )-Quinazolinone Aryl Urea Pan-Raf Kinase Inhibitor. J.Med.Chem. V. 64 3940 2021.
ISSN: ISSN 0022-2623
PubMed: 33780623
DOI: 10.1021/ACS.JMEDCHEM.0C02085