Chlorine in PDB 3eqp: Crystal Structure of ACK1 with Compound T95

All present enzymatic activity of Crystal Structure of ACK1 with Compound T95:
2.7.10.2;

The structure of Crystal Structure of ACK1 with Compound T95, PDB code: 3eqp was solved by J.Liu, Z.Wang, N.P.C.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.86 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.996, 43.114, 92.848, 90.00, 99.87, 90.00
R / Rfree (%)	22.1 / 28.4

The binding sites of Chlorine atom in the Crystal Structure of ACK1 with Compound T95 (pdb code 3eqp). 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 Crystal Structure of ACK1 with Compound T95, PDB code: 3eqp:

Chlorine binding site 1 out of 1 in the Crystal Structure of ACK1 with Compound T95


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 ACK1 with Compound T95 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl393 b:16.2 occ:1.00 NH2 B:ARG263 3.1 28.1 1.0 NH1 B:ARG216 3.2 16.1 1.0 NH1 B:ARG263 3.2 28.4 1.0 ND1 B:HIS220 3.4 21.4 1.0 CZ B:ARG263 3.6 29.4 1.0 CD B:ARG216 3.8 18.6 1.0 CB B:ARG216 3.9 19.0 1.0 CG B:HIS220 4.0 22.2 1.0 ND1 B:HIS223 4.0 28.9 1.0 CG B:ARG216 4.1 19.4 1.0 CE1 B:HIS220 4.1 19.6 1.0 CE2 B:PHE224 4.1 23.9 1.0 CZ B:PHE224 4.1 24.3 1.0 CB B:HIS220 4.2 23.4 1.0 CZ B:ARG216 4.3 19.0 1.0 NE B:ARG216 4.5 19.4 1.0 CA B:ARG216 4.7 18.9 1.0 CB B:HIS223 4.8 26.3 1.0 CD2 B:HIS220 4.8 19.6 1.0 CG B:HIS223 4.8 27.2 1.0 NE2 B:HIS220 4.9 18.5 1.0 CE1 B:HIS223 4.9 27.2 1.0 O B:ARG216 4.9 19.2 1.0 NE B:ARG263 4.9 28.9 1.0

D.J.Kopecky, X.Hao, Y.Chen, J.Fu, X.Jiao, J.C.Jaen, M.G.Cardozo, J.Liu, Z.Wang, N.P.Walker, H.Wesche, S.Li, E.Farrelly, S.H.Xiao, F.Kayser. Identification and Optimization of N3,N6-Diaryl-1H-Pyrazolo[3,4-D]Pyrimidine-3,6- Diamines As A Novel Class of ACK1 Inhibitors. Bioorg.Med.Chem.Lett. V. 18 6352 2008.
ISSN: ISSN 0960-894X
PubMed: 18993068
DOI: 10.1016/J.BMCL.2008.10.092