Chlorine in PDB 5yu9: Crystal Structure of Egfr 696-1022 T790M in Complex with Ibrutinib

All present enzymatic activity of Crystal Structure of Egfr 696-1022 T790M in Complex with Ibrutinib:
2.7.10.1;

The structure of Crystal Structure of Egfr 696-1022 T790M in Complex with Ibrutinib, PDB code: 5yu9 was solved by X.E.Yan, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.63 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	168.194, 74.385, 120.460, 90.00, 118.32, 90.00
R / Rfree (%)	20.2 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of Egfr 696-1022 T790M in Complex with Ibrutinib (pdb code 5yu9). 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 696-1022 T790M in Complex with Ibrutinib, PDB code: 5yu9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Ibrutinib


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 696-1022 T790M in Complex with Ibrutinib within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1102 b:43.6 occ:1.00 O C:HOH1411 2.3 50.1 1.0 N C:ALA955 3.2 27.9 1.0 CB C:ALA955 3.5 30.6 1.0 O C:ILE953 3.5 19.8 1.0 CA C:ALA955 3.9 28.9 1.0 CA C:ASP954 4.0 28.5 1.0 C C:ASP954 4.1 27.1 1.0 OD1 C:ASP954 4.1 38.5 1.0 O C:HOH1406 4.3 33.2 1.0 O C:HOH1237 4.3 23.8 1.0 C C:ILE953 4.5 24.1 1.0 OE1 C:GLU884 4.7 22.9 1.0 N C:ASP954 4.8 25.3 1.0 CD C:GLU884 4.8 25.2 1.0 O C:HOH1417 4.9 43.1 1.0 OE2 C:GLU884 4.9 23.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Ibrutinib


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 696-1022 T790M in Complex with Ibrutinib within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1103 b:62.4 occ:0.50 CD C:ARG889 3.9 41.5 1.0 CG C:ARG889 4.5 32.8 1.0 NH1 C:ARG889 4.6 42.3 1.0 NE C:ARG889 4.9 49.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Ibrutinib


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 696-1022 T790M in Complex with Ibrutinib within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1102 b:62.8 occ:1.00 NE D:ARG932 3.3 34.9 1.0 NH1 D:ARG932 3.4 45.9 1.0 O D:TRP951 3.4 22.8 1.0 O D:HOH1263 3.4 24.0 1.0 CZ D:ARG932 3.8 44.7 1.0 CB D:ARG932 4.1 22.1 1.0 CB D:TRP951 4.2 17.0 1.0 C D:TRP951 4.3 23.1 1.0 CD D:ARG932 4.4 27.6 1.0 O D:LEU927 4.8 20.1 1.0 CH2 D:TRP898 4.8 14.1 1.0 CG D:ARG932 4.8 19.6 1.0 CA D:GLY930 4.9 24.3 1.0 CA D:TRP951 4.9 14.5 1.0

A.Wang, X.E.Yan, H.Wu, W.Wang, C.Hu, C.Chen, Z.Zhao, P.Zhao, X.Li, L.Wang, B.Wang, Z.Ye, J.Wang, C.Wang, W.Zhang, N.S.Gray, E.L.Weisberg, L.Chen, J.Liu, C.H.Yun, Q.Liu. Ibrutinib Targets Mutant-Egfr Kinase with A Distinct Binding Conformation. Oncotarget V. 7 69760 2016.
ISSN: ESSN 1949-2553
PubMed: 27626175
DOI: 10.18632/ONCOTARGET.11951