Iodine in PDB 4lyj: Crystal Structure of Small Molecule Vinylsulfonamide 9 Covalently Bound to K-Ras G12C, Alternative Space Group

The structure of Crystal Structure of Small Molecule Vinylsulfonamide 9 Covalently Bound to K-Ras G12C, Alternative Space Group, PDB code: 4lyj was solved by J.M.Ostrem, U.Peters, M.L.Sos, J.A.Wells, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.18 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.775, 43.195, 87.536, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.7

The structure of Crystal Structure of Small Molecule Vinylsulfonamide 9 Covalently Bound to K-Ras G12C, Alternative Space Group also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Iodine atom in the Crystal Structure of Small Molecule Vinylsulfonamide 9 Covalently Bound to K-Ras G12C, Alternative Space Group (pdb code 4lyj). 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 Small Molecule Vinylsulfonamide 9 Covalently Bound to K-Ras G12C, Alternative Space Group, PDB code: 4lyj:

Iodine binding site 1 out of 1 in the Crystal Structure of Small Molecule Vinylsulfonamide 9 Covalently Bound to K-Ras G12C, Alternative Space Group


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 Small Molecule Vinylsulfonamide 9 Covalently Bound to K-Ras G12C, Alternative Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:I202 b:31.6 occ:1.00 I04 A:21F202 0.0 31.6 1.0 C03 A:21F202 2.1 14.3 1.0 C05 A:21F202 3.0 15.4 1.0 C02 A:21F202 3.1 20.2 1.0 OG1 A:THR58 3.3 22.6 1.0 CL1 A:21F202 3.4 28.8 1.0 CB A:GLU62 3.9 25.1 1.0 CB A:THR58 3.9 25.2 1.0 O A:VAL8 4.0 14.4 1.0 OE1 A:GLU62 4.0 31.3 1.0 O A:HOH315 4.0 25.8 1.0 CG2 A:THR58 4.1 22.3 1.0 C06 A:21F202 4.4 18.0 1.0 C26 A:21F202 4.4 20.9 1.0 CD2 A:TYR71 4.5 26.1 1.0 CD A:GLU62 4.6 35.4 1.0 CD A:ARG68 4.7 19.0 1.0 CG A:ARG68 4.8 18.0 1.0 CE A:LYS16 4.8 17.9 1.0 CG1 A:VAL9 4.8 14.8 1.0 CA A:VAL9 4.9 14.9 1.0 CG A:GLU62 4.9 29.4 1.0 CE2 A:TYR71 4.9 25.3 1.0 C23 A:21F202 4.9 17.4 1.0 CA A:GLU62 4.9 24.0 1.0

J.M.Ostrem, U.Peters, M.L.Sos, J.A.Wells, K.M.Shokat. K-Ras(G12C) Inhibitors Allosterically Control Gtp Affinity and Effector Interactions. Nature V. 503 548 2013.
ISSN: ISSN 0028-0836
PubMed: 24256730
DOI: 10.1038/NATURE12796