Chlorine in PDB 5ufq: K-RASG12D(Gnp)/R11.1.6 Complex

The structure of K-RASG12D(Gnp)/R11.1.6 Complex, PDB code: 5ufq was solved by J.A.Parker, C.Mattos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.17 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	119.717, 42.707, 100.235, 90.00, 113.33, 90.00
R / Rfree (%)	20 / 26.3

The structure of K-RASG12D(Gnp)/R11.1.6 Complex also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Cadmium	(Cd)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the K-RASG12D(Gnp)/R11.1.6 Complex (pdb code 5ufq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the K-RASG12D(Gnp)/R11.1.6 Complex, PDB code: 5ufq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the K-RASG12D(Gnp)/R11.1.6 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of K-RASG12D(Gnp)/R11.1.6 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:61.1 occ:1.00 CA A:CA205 2.5 53.9 1.0 OE1 A:GLU76 3.3 55.8 1.0 O A:GLU3 3.5 50.1 1.0 CG2 A:THR2 4.0 43.6 1.0 CD A:GLU76 4.0 54.0 1.0 OE2 A:GLU76 4.1 43.8 1.0 C A:GLU3 4.6 44.4 1.0 N A:GLU3 4.8 42.8 1.0

Chlorine binding site 2 out of 4 in the K-RASG12D(Gnp)/R11.1.6 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of K-RASG12D(Gnp)/R11.1.6 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:39.1 occ:1.00 CD A:CD206 2.5 34.9 1.0 OD1 A:ASP30 4.0 37.7 1.0 OD1 A:ASP33 4.0 35.5 1.0 OD2 A:ASP33 4.3 34.9 1.0 CG A:ASP33 4.6 33.9 1.0 CG A:ASP30 4.9 32.8 1.0

Chlorine binding site 3 out of 4 in the K-RASG12D(Gnp)/R11.1.6 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of K-RASG12D(Gnp)/R11.1.6 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:59.7 occ:1.00 CA B:CA204 2.8 51.5 1.0 O B:GLU3 3.1 45.8 1.0 OE1 B:GLU76 3.5 51.0 1.0 OE2 B:GLU76 3.8 37.2 1.0 CD B:GLU76 3.9 45.0 1.0 OG1 B:THR2 4.0 52.6 1.0 C B:GLU3 4.3 45.6 1.0 N B:GLU3 4.6 48.2 1.0 CD1 B:TYR4 4.9 41.4 1.0 CE1 B:TYR4 4.9 46.7 1.0

Chlorine binding site 4 out of 4 in the K-RASG12D(Gnp)/R11.1.6 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of K-RASG12D(Gnp)/R11.1.6 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:31.9 occ:1.00 CD B:CD205 2.5 32.9 1.0 CD D:LYS20 3.6 35.8 1.0 NZ D:LYS20 3.6 29.8 1.0 CE D:LYS20 3.8 35.0 1.0 OD2 B:ASP30 3.9 32.4 1.0 CB D:LYS32 3.9 31.9 1.0 CD D:LYS32 4.0 35.8 1.0 CD D:LYS40 4.0 40.8 1.0 OD1 B:ASP33 4.1 28.6 1.0 CE D:LYS40 4.1 44.2 1.0 OD2 B:ASP33 4.3 29.5 1.0 O D:TYR33 4.4 33.8 1.0 CG D:LYS40 4.4 34.1 1.0 CG D:LYS32 4.5 32.1 1.0 O D:GLY41 4.6 34.4 1.0 CG D:LYS20 4.6 31.9 1.0 CB D:LYS40 4.6 42.8 1.0 CG B:ASP33 4.6 32.7 1.0 N D:TYR33 4.8 32.6 1.0 CG B:ASP30 4.8 34.0 1.0 OD1 B:ASP30 5.0 27.7 1.0 C D:TYR33 5.0 36.6 1.0

M.J.Kauke, M.W.Traxlmayr, J.A.Parker, J.D.Kiefer, R.Knihtila, J.Mcgee, G.Verdine, C.Mattos, K.D.Wittrup. An Engineered Protein Antagonist of K-Ras/B-Raf Interaction. Sci Rep V. 7 5831 2017.
ISSN: ESSN 2045-2322
PubMed: 28724936
DOI: 10.1038/S41598-017-05889-7