Chlorine in PDB 4r5s: Crystal Structure of Egfr 696-1022 L858R in Complex with Fiin-3

All present enzymatic activity of Crystal Structure of Egfr 696-1022 L858R in Complex with Fiin-3:
2.7.10.1;

The structure of Crystal Structure of Egfr 696-1022 L858R in Complex with Fiin-3, PDB code: 4r5s was solved by S.J.Zhu, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.77 / 3.00
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	147.920, 147.920, 147.920, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23.9

The binding sites of Chlorine atom in the Crystal Structure of Egfr 696-1022 L858R in Complex with Fiin-3 (pdb code 4r5s). 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 696-1022 L858R in Complex with Fiin-3, PDB code: 4r5s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Egfr 696-1022 L858R in Complex with Fiin-3


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 L858R in Complex with Fiin-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:92.1 occ:0.80 CLI A:FI31101 0.0 92.1 0.8 CBU A:FI31101 1.6 89.3 1.0 CBW A:FI31101 2.6 91.1 1.0 CBX A:FI31101 2.6 87.5 1.0 OBJ A:FI31101 2.8 97.0 1.0 NBG A:FI31101 2.9 85.2 1.0 CBM A:FI31101 3.3 81.2 1.0 OAG A:FI31101 3.3 84.2 1.0 CB A:LYS745 3.5 71.9 1.0 CAU A:FI31101 3.9 89.8 1.0 CG2 A:THR790 3.9 74.9 1.0 CBT A:FI31101 3.9 95.8 1.0 CG1 A:VAL726 4.0 78.9 1.0 CAB A:FI31101 4.1 91.0 1.0 CD A:LYS745 4.2 88.4 1.0 NCB A:FI31101 4.2 79.1 1.0 N3 A:FI31101 4.3 76.7 1.0 CBV A:FI31101 4.3 97.2 1.0 O A:ALA743 4.4 69.7 1.0 N A:LYS745 4.4 69.3 1.0 CB A:ALA743 4.5 62.4 1.0 CG A:LYS745 4.5 78.5 1.0 CA A:LYS745 4.5 70.5 1.0 OG1 A:THR790 4.5 70.8 1.0 CD2 A:LEU788 4.6 72.7 1.0 C A:ALA743 4.8 67.9 1.0 C4 A:FI31101 4.8 77.0 1.0 CB A:THR790 4.8 70.3 1.0 O A:LEU788 4.9 69.8 1.0 C A:ILE744 5.0 66.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Egfr 696-1022 L858R in Complex with Fiin-3


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 L858R in Complex with Fiin-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:0.9 occ:0.80 CLH A:FI31101 0.0 0.9 0.8 CBT A:FI31101 1.6 95.8 1.0 CBV A:FI31101 2.6 97.2 1.0 CBX A:FI31101 2.6 87.5 1.0 OBI A:FI31101 2.8 0.7 0.8 NBG A:FI31101 2.8 85.2 1.0 CG2 A:THR854 3.2 74.7 1.0 OG1 A:THR854 3.3 84.2 1.0 CBM A:FI31101 3.5 81.2 1.0 OAG A:FI31101 3.9 84.2 1.0 CB A:THR854 3.9 75.6 1.0 CBU A:FI31101 3.9 89.3 1.0 CAU A:FI31101 3.9 89.8 1.0 CAA A:FI31101 4.0 98.0 1.0 CD1 A:LEU844 4.1 68.0 1.0 O A:HOH1212 4.2 77.7 1.0 CAM A:FI31101 4.3 83.9 1.0 NCB A:FI31101 4.3 79.1 1.0 N3 A:FI31101 4.3 76.7 1.0 CBW A:FI31101 4.3 91.1 1.0 N A:ASP855 4.4 83.6 1.0 C4 A:FI31101 4.5 77.0 1.0 CAO A:FI31101 4.7 86.5 1.0 CA A:ASP855 5.0 82.1 1.0

L.Tan, J.Wang, J.Tanizaki, Z.Huang, A.R.Aref, M.Rusan, S.J.Zhu, Y.Zhang, D.Ercan, R.G.Liao, M.Capelletti, W.Zhou, W.Hur, N.Kim, T.Sim, S.Gaudet, D.A.Barbie, J.R.Yeh, C.H.Yun, P.S.Hammerman, M.Mohammadi, P.A.Janne, N.S.Gray. Development of Covalent Inhibitors That Can Overcome Resistance to First-Generation Fgfr Kinase Inhibitors. Proc.Natl.Acad.Sci.Usa 2014.
ISSN: ESSN 1091-6490
PubMed: 25349422
DOI: 10.1073/PNAS.1403438111