Chlorine in PDB 6epo: Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3

The structure of Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3, PDB code: 6epo was solved by R.C.Hillig, D.Moosmayer, A.Hilpmann, B.Bader, J.Schroeder, L.Wortmann, B.Sautier, J.Kahmann, D.Wegener, H.Briem, K.Petersen, V.Badock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.54 / 2.40
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	150.118, 150.118, 200.087, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.4

The binding sites of Chlorine atom in the Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3 (pdb code 6epo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3, PDB code: 6epo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3 within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl1101 b:56.8 occ:1.00 CL2 S:BPW1101 0.0 56.8 1.0 C1 S:BPW1101 1.7 63.3 1.0 C5 S:BPW1101 2.7 64.9 1.0 C4 S:BPW1101 2.7 63.0 1.0 ND2 S:ASN879 3.5 46.6 1.0 CB S:MET878 3.7 37.0 1.0 CG S:LEU901 3.9 42.6 1.0 CD2 S:LEU901 3.9 46.0 1.0 C8 S:BPW1101 4.0 68.3 1.0 C7 S:BPW1101 4.0 68.9 1.0 CG S:ASN879 4.0 49.5 1.0 CD1 S:LEU901 4.0 40.2 1.0 OD1 S:ASN879 4.1 55.8 1.0 CB S:HIS905 4.2 42.6 1.0 ND1 S:HIS905 4.2 42.4 1.0 C10 S:BPW1102 4.3 73.5 1.0 C S:MET878 4.4 37.3 1.0 CG S:HIS905 4.4 42.0 1.0 C7 S:BPW1102 4.4 65.8 1.0 C3 S:BPW1101 4.5 77.3 1.0 N S:ASN879 4.5 37.8 1.0 O S:MET878 4.5 37.7 1.0 O S:VAL875 4.6 38.7 1.0 CA S:MET878 4.7 32.3 1.0 CG S:MET878 4.7 40.2 1.0 C11 S:BPW1102 4.7 82.9 1.0 C3 S:BPW1102 4.9 63.8 1.0 O S:LEU901 4.9 41.5 1.0 CA S:ASN879 5.0 39.2 1.0

Chlorine binding site 2 out of 2 in the Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ras Guanine Exchange Factor SOS1 (Rem-CDC25) in Complex with Kras(G12C) and Fragment Screening Hit F3 within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl1102 b:69.6 occ:1.00 CL2 S:BPW1102 0.0 69.6 1.0 C1 S:BPW1102 1.7 55.5 1.0 C4 S:BPW1102 2.7 58.1 1.0 C5 S:BPW1102 2.7 52.4 1.0 CG2 S:VAL852 3.7 40.3 1.0 CG1 S:VAL852 3.8 40.6 1.0 CG2 S:THR889 3.8 47.1 1.0 C8 S:BPW1102 4.0 64.3 1.0 C7 S:BPW1102 4.0 65.8 1.0 CG1 S:VAL883 4.1 40.1 1.0 CB S:THR889 4.1 42.7 1.0 N S:PHE890 4.2 49.6 1.0 CB S:VAL852 4.3 40.3 1.0 O S:LEU886 4.4 36.5 1.0 O S:VAL883 4.4 36.8 1.0 CA S:PHE890 4.4 54.3 1.0 CB S:PHE890 4.5 60.1 1.0 C3 S:BPW1102 4.5 63.8 1.0 CB S:LEU886 4.6 37.2 1.0 C S:THR889 4.6 46.9 1.0 SD S:MET878 4.8 42.0 1.0 CD1 S:PHE890 4.8 79.0 1.0 CD1 S:LEU886 4.9 37.7 1.0

R.C.Hillig, B.Sautier, J.Schroeder, D.Moosmayer, A.Hilpmann, C.M.Stegmann, N.D.Werbeck, H.Briem, U.Boemer, J.Weiske, V.Badock, J.Mastouri, K.Petersen, G.Siemeister, J.D.Kahmann, D.Wegener, N.Bohnke, K.Eis, K.Graham, L.Wortmann, F.Von Nussbaum, B.Bader. Discovery of Potent SOS1 Inhibitors That Block Ras Activation Via Disruption of the Ras-SOS1 Interaction. Proc. Natl. Acad. Sci. V. 116 2551 2019U.S.A..
ISSN: ESSN 1091-6490
PubMed: 30683722
DOI: 10.1073/PNAS.1812963116