Chlorine in PDB 5fri: ALK5 in Complex Witha An N-(4-Anilino-2-Pyridyl)Acetamide Inhibitor.

All present enzymatic activity of ALK5 in Complex Witha An N-(4-Anilino-2-Pyridyl)Acetamide Inhibitor.:
2.7.11.30;

The structure of ALK5 in Complex Witha An N-(4-Anilino-2-Pyridyl)Acetamide Inhibitor., PDB code: 5fri was solved by F.W.Goldberg, P.Daunt, S.E.Pearson, R.Greenwood, J.Debreczeni, M.Grist, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.960, 76.700, 89.070, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 19.3

The binding sites of Chlorine atom in the ALK5 in Complex Witha An N-(4-Anilino-2-Pyridyl)Acetamide Inhibitor. (pdb code 5fri). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the ALK5 in Complex Witha An N-(4-Anilino-2-Pyridyl)Acetamide Inhibitor., PDB code: 5fri:

Chlorine binding site 1 out of 1 in the ALK5 in Complex Witha An N-(4-Anilino-2-Pyridyl)Acetamide Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ALK5 in Complex Witha An N-(4-Anilino-2-Pyridyl)Acetamide Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1501 b:17.7 occ:1.00 CL A:ZUQ1501 0.0 17.7 1.0 C9 A:ZUQ1501 1.7 13.4 1.0 C10 A:ZUQ1501 2.7 13.2 1.0 C8 A:ZUQ1501 2.7 12.8 1.0 N7 A:ZUQ1501 3.0 12.5 1.0 O A:HOH2241 3.2 14.1 1.0 O A:HOH2143 3.8 19.0 1.0 O A:LYS337 3.9 12.1 1.0 C13 A:ZUQ1501 4.0 12.8 1.0 N11 A:ZUQ1501 4.0 12.5 1.0 O A:HOH2145 4.0 28.1 1.0 CD2 A:LEU340 4.1 11.9 1.0 C6 A:ZUQ1501 4.1 11.3 1.0 CB A:ALA350 4.2 9.2 1.0 CD1 A:LEU340 4.2 12.6 1.0 O A:HOH2027 4.3 22.2 1.0 C12 A:ZUQ1501 4.4 12.7 1.0 OD1 A:ASP351 4.5 21.8 1.0 CG A:LEU340 4.5 12.2 1.0 CA A:ASN338 4.6 11.7 1.0 OD1 A:ASN338 4.8 15.9 1.0 C1 A:ZUQ1501 4.9 9.5 1.0 C5 A:ZUQ1501 5.0 10.4 1.0 C A:ASN338 5.0 10.8 1.0 C A:LYS337 5.0 12.4 1.0

F.W.Goldberg, P.Daunt, S.E.Pearson, R.Greenwood, J.Debreczeni, M.Grist. Identification and Optimisation of A Series of N-(4-Anilino-2-Pyridyl)Acetamide Activin Receptor-Like Kinase 1 (ALK1) Inhibitors Med. Chem. Commun. V. 7 1204 2016.
DOI: 10.1039/C6MD00039H