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

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

The structure of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18B, PDB code: 6tfv 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)	47.59 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.400, 82.600, 89.900, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 20.3

The binding sites of Chlorine atom in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18B (pdb code 6tfv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18B, PDB code: 6tfv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18B


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 18B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:19.6 occ:1.00 CL1 A:N7Q1101 0.0 19.6 1.0 CAR A:N7Q1101 1.7 17.7 1.0 CAS A:N7Q1101 2.7 16.9 1.0 CAQ A:N7Q1101 2.7 18.8 1.0 OBJ A:N7Q1101 2.9 21.1 1.0 O A:LEU788 3.3 16.9 1.0 CB A:LYS745 3.5 16.6 1.0 N A:LYS745 3.7 15.3 1.0 CG A:MET790 3.8 23.2 1.0 C A:LEU788 3.9 16.4 1.0 CB A:LEU788 4.0 17.2 1.0 CAP A:N7Q1101 4.0 18.8 1.0 CAN A:N7Q1101 4.0 14.3 1.0 O A:ALA743 4.1 16.7 1.0 CA A:LYS745 4.2 16.1 1.0 CAV A:N7Q1101 4.2 28.5 1.0 N A:MET790 4.3 15.9 1.0 CAT A:N7Q1101 4.3 23.9 1.0 CE A:MET790 4.4 29.9 1.0 SD A:MET790 4.4 31.1 1.0 C A:ALA743 4.4 16.3 1.0 C A:ILE744 4.5 18.6 1.0 CB A:MET790 4.5 22.6 1.0 N A:ILE789 4.5 15.6 1.0 CAO A:N7Q1101 4.5 16.2 1.0 CA A:LEU788 4.6 15.6 1.0 CB A:ALA743 4.6 15.2 1.0 C A:ILE789 4.6 17.4 1.0 CA A:ILE789 4.7 16.2 1.0 CA A:ILE744 4.7 16.3 1.0 N A:ILE744 4.7 15.0 1.0 CAU A:N7Q1101 4.8 27.5 1.0 CG A:LYS745 4.8 19.5 1.0 CD A:LYS745 4.9 24.0 1.0 N1 A:N7Q1101 5.0 15.2 1.0 CA A:MET790 5.0 17.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18B


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 18B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1104 b:50.9 occ:1.00 O B:HOH1282 3.0 31.1 1.0 NH2 B:ARG803 3.1 31.2 1.0 NH1 B:ARG803 3.5 34.9 1.0 CZ B:ARG803 3.8 32.4 1.0 CE B:LYS913 4.0 46.3 1.0 O B:HOH1263 4.2 29.0 1.0 CG B:LYS913 4.2 35.6 1.0 O B:HOH1288 4.2 35.2 1.0 CD B:LYS913 4.3 41.5 1.0 CD2 B:LEU799 4.4 24.5 1.0 O B:HOH1241 4.8 35.1 1.0 NZ B:LYS913 4.9 51.2 1.0 O B:HOH1234 4.9 27.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1105 b:21.3 occ:1.00 CL1 B:N7Q1105 0.0 21.3 1.0 CAR B:N7Q1105 1.7 19.0 1.0 CAS B:N7Q1105 2.7 17.6 1.0 CAQ B:N7Q1105 2.7 21.5 1.0 OBJ B:N7Q1105 2.9 26.2 1.0 O B:LEU788 3.4 19.1 1.0 CB B:LYS745 3.6 17.2 1.0 N B:LYS745 3.6 16.4 1.0 CG B:MET790 3.8 22.1 1.0 O B:ALA743 4.0 16.3 1.0 C B:LEU788 4.0 16.6 1.0 CAP B:N7Q1105 4.0 21.9 1.0 CAN B:N7Q1105 4.0 18.9 1.0 CAV B:N7Q1105 4.2 27.2 1.0 CB B:LEU788 4.2 17.2 1.0 CA B:LYS745 4.2 17.5 1.0 CAT B:N7Q1105 4.2 25.2 1.0 N B:MET790 4.3 15.4 1.0 C B:ALA743 4.3 16.7 1.0 C B:ILE744 4.3 16.8 1.0 CB B:MET790 4.4 22.9 1.0 SD B:MET790 4.5 28.2 1.0 CA B:ILE744 4.5 16.9 1.0 CAO B:N7Q1105 4.5 20.6 1.0 N B:ILE744 4.5 16.5 1.0 CE B:MET790 4.6 33.9 1.0 CB B:ALA743 4.6 18.1 1.0 N B:ILE789 4.6 15.7 1.0 CAU B:N7Q1105 4.6 24.8 1.0 C B:ILE789 4.6 17.6 1.0 CA B:ILE789 4.7 16.9 1.0 CA B:LEU788 4.7 17.3 1.0 CG B:LYS745 4.9 18.4 1.0 CA B:MET790 5.0 16.1 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