Chlorine in PDB 6tfy: Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C

All present enzymatic activity of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C:
2.7.10.1;

The structure of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C, PDB code: 6tfy was solved by J.Niggenaber, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.58 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.200, 82.800, 89.900, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 21.2

The binding sites of Chlorine atom in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C (pdb code 6tfy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C, PDB code: 6tfy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:30.8 occ:1.00 CL1 A:N7Z1101 0.0 30.8 1.0 CAR A:N7Z1101 1.7 27.8 1.0 CAS A:N7Z1101 2.7 25.4 1.0 CAQ A:N7Z1101 2.7 30.6 1.0 OBK A:N7Z1101 2.9 31.7 1.0 O A:LEU788 3.3 27.4 1.0 CB A:LYS745 3.5 27.2 1.0 N A:LYS745 3.7 23.3 1.0 CE A:MET790 3.8 37.8 0.9 CG A:MET790 3.8 35.2 1.0 C A:LEU788 3.9 25.6 1.0 CB A:LEU788 4.0 26.5 1.0 CAP A:N7Z1101 4.0 30.3 1.0 O A:ALA743 4.0 27.7 1.0 CAN A:N7Z1101 4.0 28.6 1.0 CA A:LYS745 4.2 24.1 1.0 CE A:MET790 4.3 50.9 0.1 CAT A:N7Z1101 4.3 37.9 1.0 SD A:MET790 4.3 50.2 1.0 N A:MET790 4.4 23.5 1.0 C A:ALA743 4.4 28.0 1.0 NAE A:N7Z1101 4.4 42.2 0.5 C A:ILE744 4.4 29.4 1.0 CAO A:N7Z1101 4.5 28.1 1.0 CB A:MET790 4.6 34.8 1.0 N A:ILE789 4.6 25.1 1.0 CA A:LEU788 4.6 22.5 1.0 CA A:ILE744 4.6 26.8 1.0 CB A:ALA743 4.6 24.3 1.0 N A:ILE744 4.7 24.6 1.0 C A:ILE789 4.7 27.2 1.0 CA A:ILE789 4.8 26.5 1.0 CAU A:N7Z1101 4.8 35.6 0.5 CG A:LYS745 4.8 30.9 1.0 CD A:LYS745 4.9 33.8 1.0 N1 A:N7Z1101 5.0 28.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1104 b:33.1 occ:1.00 CL1 B:N7Z1104 0.0 33.1 1.0 CAR B:N7Z1104 1.7 33.3 1.0 CAQ B:N7Z1104 2.7 34.6 1.0 CAS B:N7Z1104 2.7 27.5 1.0 OBK B:N7Z1104 2.8 36.4 1.0 O B:LEU788 3.4 31.9 1.0 CB B:LYS745 3.6 25.2 1.0 CG B:MET790 3.7 41.1 1.0 N B:LYS745 3.7 26.5 1.0 O B:ALA743 3.9 27.8 1.0 CAP B:N7Z1104 4.0 31.8 1.0 C B:LEU788 4.0 31.7 1.0 CAN B:N7Z1104 4.0 27.9 1.0 CAV B:N7Z1104 4.1 45.0 1.0 CB B:LEU788 4.1 33.3 1.0 CAT B:N7Z1104 4.2 39.5 1.0 CA B:LYS745 4.2 26.4 1.0 C B:ALA743 4.3 26.2 1.0 N B:MET790 4.3 29.8 1.0 CE B:MET790 4.4 39.2 0.6 C B:ILE744 4.4 25.9 1.0 CB B:MET790 4.4 35.5 1.0 CAO B:N7Z1104 4.5 30.0 1.0 CB B:ALA743 4.6 32.3 1.0 N B:ILE789 4.6 30.3 1.0 SD B:MET790 4.6 44.9 1.0 CA B:ILE744 4.6 27.6 1.0 N B:ILE744 4.6 26.5 1.0 CAU B:N7Z1104 4.6 42.4 1.0 C B:ILE789 4.7 28.5 1.0 CA B:LEU788 4.7 32.9 1.0 CA B:ILE789 4.7 25.3 1.0 CG B:LYS745 4.9 29.4 1.0 CD B:LYS745 4.9 36.6 1.0 CG1 B:VAL726 4.9 28.2 1.0 N1 B:N7Z1104 4.9 27.6 1.0 CA B:MET790 5.0 28.2 1.0

J.Lategahn, J.Hardick, T.Grabe, J.Niggenaber, K.Jeyakumar, M.Keul, H.L.Tumbrink, C.Becker, L.Hodson, T.Kirschner, P.Klovekorn, J.Ketzer, M.Baumann, S.Terheyden, A.Unger, J.Weisner, M.P.Muller, W.A.L.Van Otterlo, S.Bauer, D.Rauh. Targeting HER2-Insyvma with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem. V. 63 11725 2020.
ISSN: ISSN 0022-2623
PubMed: 32931277
DOI: 10.1021/ACS.JMEDCHEM.0C00870