Chlorine in PDB 5gnk: Crystal Structure of Egfr 696-988 T790M in Complex with Lxx-6-34

All present enzymatic activity of Crystal Structure of Egfr 696-988 T790M in Complex with Lxx-6-34:
2.7.10.1;

The structure of Crystal Structure of Egfr 696-988 T790M in Complex with Lxx-6-34, PDB code: 5gnk 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)	47.41 / 1.80
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.004, 106.004, 73.791, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 17.7

The binding sites of Chlorine atom in the Crystal Structure of Egfr 696-988 T790M in Complex with Lxx-6-34 (pdb code 5gnk). 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 696-988 T790M in Complex with Lxx-6-34, PDB code: 5gnk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Egfr 696-988 T790M in Complex with Lxx-6-34


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 696-988 T790M in Complex with Lxx-6-34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:12.1 occ:1.00 CLA A:80U1001 0.0 12.1 1.0 CBD A:80U1001 1.7 10.7 1.0 CBF A:80U1001 2.7 12.2 1.0 CAM A:80U1001 2.7 11.5 1.0 OAZ A:80U1001 2.8 15.0 1.0 O A:LEU788 3.2 12.5 1.0 CG A:MET790 3.5 11.2 1.0 CB A:LYS745 3.6 12.5 1.0 N A:LYS745 3.6 10.3 1.0 C A:LEU788 3.9 13.0 1.0 CAK A:80U1001 4.0 12.8 1.0 O A:ALA743 4.0 12.6 1.0 SD A:MET790 4.0 13.5 1.0 CBE A:80U1001 4.0 15.4 1.0 CB A:LEU788 4.2 11.5 1.0 CA A:LYS745 4.2 10.1 1.0 C A:ILE744 4.2 14.7 1.0 CAA A:80U1001 4.2 12.4 1.0 CB A:MET790 4.2 14.8 1.0 CAS A:80U1001 4.2 11.6 1.0 C A:ALA743 4.3 12.4 1.0 N A:MET790 4.3 12.7 1.0 CA A:ILE744 4.4 12.3 1.0 N A:ILE744 4.5 12.9 1.0 CAJ A:80U1001 4.5 11.8 1.0 N A:ILE789 4.6 12.4 1.0 CB A:ALA743 4.6 13.8 1.0 NAB A:80U1001 4.6 13.5 1.0 C A:ILE789 4.7 13.7 1.0 CA A:ILE789 4.7 13.0 1.0 CA A:LEU788 4.7 11.6 1.0 CG A:LYS745 4.8 12.2 1.0 NBN A:80U1001 4.9 10.8 1.0 CA A:MET790 4.9 12.0 1.0 CBG A:80U1001 4.9 12.6 1.0 CD A:LYS745 5.0 14.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Egfr 696-988 T790M in Complex with Lxx-6-34


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 696-988 T790M in Complex with Lxx-6-34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1016 b:29.3 occ:1.00 NZ A:LYS852 3.2 21.7 1.0 O A:HOH1185 3.3 18.3 1.0 N A:ARG776 3.4 12.0 1.0 CA A:CYS775 3.6 13.4 1.0 OE1 A:GLN791 3.6 47.0 1.0 CB A:CYS775 3.8 13.3 1.0 SG A:CYS775 3.9 14.7 1.0 CE A:MET790 3.9 13.6 1.0 CE A:MET793 4.0 22.8 1.0 CE A:LYS852 4.0 23.0 1.0 C A:CYS775 4.0 13.9 1.0 CB A:ARG776 4.2 20.6 0.5 NH1 A:ARG776 4.2 33.9 0.5 O A:ARG776 4.3 15.8 1.0 CD A:LYS852 4.4 15.7 1.0 CA A:ARG776 4.4 15.0 0.5 CA A:ARG776 4.5 14.9 0.5 CZ A:ARG776 4.5 34.1 0.5 O A:HOH1105 4.6 31.5 1.0 CB A:ARG776 4.6 19.4 0.5 CD A:GLN791 4.6 36.9 1.0 CB A:GLN791 4.6 22.0 1.0 O A:VAL774 4.7 13.8 1.0 N A:CYS775 4.8 10.0 1.0 NH2 A:ARG776 4.8 38.0 0.5 C A:ARG776 4.9 12.5 1.0 CG A:GLN791 4.9 35.9 1.0 NE A:ARG776 4.9 28.0 0.5

Chlorine binding site 3 out of 3 in the Crystal Structure of Egfr 696-988 T790M in Complex with Lxx-6-34


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 696-988 T790M in Complex with Lxx-6-34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1028 b:46.5 occ:1.00 NZ A:LYS846 3.0 40.3 1.0 NZ A:LYS852 3.2 21.7 1.0 CE1 A:HIS850 3.3 29.9 1.0 NE2 A:HIS850 3.6 20.1 1.0 CE A:LYS852 3.7 23.0 1.0 O A:PRO772 3.9 15.7 1.0 O A:HOH1318 4.0 44.9 1.0 CE A:LYS846 4.1 42.0 1.0 CD A:LYS846 4.2 28.1 1.0 CD A:LYS852 4.2 15.7 1.0 CA A:PRO772 4.3 14.9 1.0 O A:HOH1105 4.3 31.5 1.0 ND1 A:HIS850 4.4 27.5 1.0 C A:PRO772 4.5 15.4 1.0 CB A:PRO772 4.8 20.0 1.0 CD2 A:HIS850 4.9 15.6 1.0

A.Wang, X.Li, H.Wu, F.Zou, X.E.Yan, C.Chen, C.Hu, K.Yu, W.Wang, P.Zhao, J.Wu, Z.Qi, W.Wang, B.Wang, L.Wang, T.Ren, S.Zhang, C.H.Yun, J.Liu, Q.Liu. Discovery of (R)-1-(3-(4-Amino-3-(3-Chloro-4-(Pyridin-2-Ylmethoxy)Phenyl) -1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl)Piperidin-1-Yl) Prop-2-En-1-One (Chmfl-Egfr-202) As A Novel Irreversible Egfr Mutant Kinase Inhibitor with A Distinct Binding Mode. J. Med. Chem. V. 60 2944 2017.
ISSN: ISSN 1520-4804
PubMed: 28282122
DOI: 10.1021/ACS.JMEDCHEM.6B01907