Chlorine in PDB 7dxl: Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors

All present enzymatic activity of Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors:
2.7.10.1;

The structure of Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors, PDB code: 7dxl was solved by J.Anantharajan, N.Baburajendran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.06 / 3.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.056, 90.938, 101.997, 90, 90, 90
R / Rfree (%)	25.5 / 30.2

The binding sites of Chlorine atom in the Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors (pdb code 7dxl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors, PDB code: 7dxl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:53.3 occ:1.00 CL1 A:E56901 0.0 53.3 1.0 C02 A:E56901 1.8 36.0 1.0 C03 A:E56901 2.8 35.1 1.0 C23 A:E56901 2.8 36.5 1.0 N24 A:E56901 3.0 47.4 1.0 OD1 A:ASP741 3.0 42.2 1.0 N A:ASP741 3.7 42.2 1.0 CD2 A:LEU671 3.7 53.7 1.0 CB A:ALA740 3.8 36.4 1.0 CD1 A:LEU671 3.9 23.3 1.0 CG A:ASP741 4.0 41.8 1.0 C22 A:E56901 4.1 33.0 1.0 C04 A:E56901 4.1 40.9 1.0 SD A:MET650 4.3 28.6 1.0 CA A:ASP741 4.3 33.4 1.0 CG A:LEU671 4.3 35.1 1.0 C25 A:E56901 4.5 38.3 1.0 C21 A:E56901 4.6 38.6 1.0 C A:ALA740 4.6 33.9 1.0 CA A:ALA740 4.7 36.3 1.0 OD2 A:ASP741 4.7 51.9 1.0 CB A:ASP741 4.8 33.3 1.0 CB A:LEU671 4.8 33.4 1.0 CD A:LYS619 5.0 53.5 1.0

Chlorine binding site 2 out of 2 in the Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:66.0 occ:1.00 CL1 B:E56901 0.0 66.0 1.0 C02 B:E56901 1.8 36.8 1.0 C03 B:E56901 2.8 46.7 1.0 C23 B:E56901 2.8 33.5 1.0 N24 B:E56901 3.0 47.6 1.0 OD1 B:ASP741 3.3 41.5 1.0 CB B:ALA740 3.6 34.3 1.0 CD2 B:LEU671 3.6 35.7 1.0 CG B:ASP741 3.7 43.7 1.0 N B:ASP741 3.8 40.4 1.0 OD2 B:ASP741 4.0 53.4 1.0 C22 B:E56901 4.1 40.8 1.0 C04 B:E56901 4.1 42.5 1.0 CD1 B:LEU671 4.2 31.9 1.0 CA B:ASP741 4.4 37.4 1.0 CG B:LEU671 4.4 33.8 1.0 C25 B:E56901 4.5 36.1 1.0 CA B:ALA740 4.6 33.5 1.0 C B:ALA740 4.6 29.2 1.0 C21 B:E56901 4.6 48.3 1.0 CD B:LYS619 4.6 38.0 1.0 CB B:ASP741 4.6 31.8 1.0 CB B:LEU671 4.9 37.3 1.0 CG B:MET650 4.9 57.0 1.0 C29 B:E56901 5.0 24.2 1.0

P.S.Ng, K.Foo, S.Sim, G.Wang, C.Huang, L.H.Tan, A.Poulsen, B.Liu, D.H.Y.Tee, N.H.B.Ahmad, S.Wang, Z.Ke, M.A.Lee, Z.P.Kwek, J.Joy, J.Anantharajan, N.Baburajendran, V.Pendharkar, V.Manoharan, S.Vuddagiri, K.Sangthongpitag, J.Hill, T.H.Keller, A.W.Hung. Fragment-Based Lead Discovery of Indazole-Based Compounds As Axl Kinase Inhibitors. Bioorg.Med.Chem. V. 49 16437 2021.
ISSN: ESSN 1464-3391
PubMed: 34600239
DOI: 10.1016/J.BMC.2021.116437