Chlorine in PDB 7kp6: Structure of ACK1 Kinase in Complex with A Selective Inhibitor

All present enzymatic activity of Structure of ACK1 Kinase in Complex with A Selective Inhibitor:
2.7.10.2; 2.7.11.1;

The structure of Structure of ACK1 Kinase in Complex with A Selective Inhibitor, PDB code: 7kp6 was solved by M.K.Thakur, W.T.Miller, N.Mahajan, M.A.Seeliger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.56 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.016, 42.819, 92.623, 90, 99.65, 90
R / Rfree (%)	17.8 / 20.3

The binding sites of Chlorine atom in the Structure of ACK1 Kinase in Complex with A Selective Inhibitor (pdb code 7kp6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of ACK1 Kinase in Complex with A Selective Inhibitor, PDB code: 7kp6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of ACK1 Kinase in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of ACK1 Kinase in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:19.8 occ:1.00 CL5 A:WTP401 0.0 19.8 1.0 C5 A:WTP401 1.7 17.9 1.0 HAD A:WTP401 2.5 28.3 1.0 C6 A:WTP401 2.7 17.2 1.0 C4 A:WTP401 2.7 19.4 1.0 HE2 A:LYS158 2.8 38.2 1.0 H6 A:WTP401 2.8 20.7 1.0 HE3 A:LYS158 2.9 38.2 1.0 HG1 A:THR205 2.9 23.0 1.0 NAD A:WTP401 2.9 23.5 1.0 HG21 A:ILE190 3.1 23.3 1.0 HZ1 A:LYS158 3.2 44.1 1.0 CE A:LYS158 3.2 31.9 1.0 HD11 A:LEU259 3.5 23.9 1.0 O A:HOH598 3.5 35.6 1.0 HB3 A:ALA156 3.5 26.2 1.0 OG1 A:THR205 3.6 19.2 1.0 NZ A:LYS158 3.7 36.8 1.0 HG13 A:ILE190 3.7 23.8 1.0 HB1 A:ALA156 3.8 26.2 1.0 O A:GLY269 3.8 23.8 1.0 HG11 A:VAL140 4.0 27.9 1.0 N1 A:WTP401 4.0 18.9 1.0 HD13 A:LEU259 4.0 23.9 1.0 N3 A:WTP401 4.0 17.8 1.0 CB A:ALA156 4.0 21.9 1.0 CD1 A:LEU259 4.0 19.9 1.0 CG2 A:ILE190 4.1 19.4 1.0 HD12 A:LEU259 4.1 23.9 1.0 HB2 A:ALA156 4.1 26.2 1.0 HZ3 A:LYS158 4.3 44.1 1.0 HD12 A:ILE190 4.3 27.2 1.0 HZ2 A:LYS158 4.3 44.1 1.0 HG23 A:ILE190 4.3 23.3 1.0 CAE A:WTP401 4.3 31.9 1.0 O A:GLU206 4.4 19.1 1.0 C2 A:WTP401 4.5 18.7 1.0 HG2 A:LYS158 4.5 45.8 1.0 HAE A:WTP401 4.5 38.3 1.0 CG1 A:ILE190 4.5 19.8 1.0 CD A:LYS158 4.6 34.1 1.0 HG21 A:THR205 4.6 26.6 1.0 HAF A:WTP401 4.6 38.3 1.0 HG22 A:ILE190 4.6 23.3 1.0 HA3 A:GLY269 4.7 32.3 1.0 HG3 A:LYS158 4.7 45.8 1.0 HA2 A:GLY269 4.7 32.3 1.0 CB A:THR205 4.8 20.0 1.0 HG13 A:VAL140 4.8 27.9 1.0 CB A:ILE190 4.8 18.1 1.0 CG1 A:VAL140 4.8 23.3 1.0 HB A:THR205 4.8 24.1 1.0 CD1 A:ILE190 4.8 22.7 1.0 HAL A:WTP401 4.8 55.7 1.0 C A:GLY269 4.8 26.1 1.0 CG A:LYS158 4.9 38.1 1.0 HB A:ILE190 4.9 21.7 1.0

Chlorine binding site 2 out of 4 in the Structure of ACK1 Kinase in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of ACK1 Kinase in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:17.8 occ:1.00 HH12 A:ARG263 2.5 23.8 1.0 HH22 A:ARG263 2.5 28.9 1.0 HH11 A:ARG216 2.6 22.8 1.0 HD3 A:ARG216 2.8 19.5 1.0 O A:HOH630 2.9 34.1 1.0 HB3 A:ARG216 3.0 17.3 1.0 HD2 A:HIS220 3.1 26.4 1.0 NH1 A:ARG263 3.2 19.8 1.0 NH2 A:ARG263 3.3 24.0 1.0 HE2 A:PHE224 3.3 20.6 1.0 HZ A:PHE224 3.3 20.4 1.0 NH1 A:ARG216 3.3 19.0 1.0 HB2 A:HIS220 3.3 22.1 1.0 HG2 A:ARG216 3.6 20.5 1.0 CD2 A:HIS220 3.6 22.0 1.0 CD A:ARG216 3.7 16.2 1.0 ND1 A:HIS223 3.7 21.7 1.0 HH12 A:ARG216 3.7 22.8 1.0 CZ A:ARG263 3.7 22.3 1.0 CB A:ARG216 3.9 14.4 1.0 CE2 A:PHE224 3.9 17.1 1.0 CZ A:PHE224 3.9 17.0 1.0 CG A:ARG216 3.9 17.1 1.0 HB2 A:HIS223 3.9 17.1 1.0 HH11 A:ARG263 3.9 23.8 1.0 HH21 A:ARG263 4.0 28.9 1.0 CG A:HIS220 4.0 21.3 1.0 CB A:HIS220 4.0 18.4 1.0 HB3 A:HIS223 4.1 17.1 1.0 HB3 A:HIS220 4.2 22.1 1.0 HD2 A:ARG216 4.3 19.5 1.0 CZ A:ARG216 4.3 19.4 1.0 CB A:HIS223 4.3 14.2 1.0 CG A:HIS223 4.4 20.3 1.0 NE A:ARG216 4.4 18.0 1.0 HA A:ARG216 4.5 18.5 1.0 HB2 A:ARG216 4.5 17.3 1.0 NE2 A:HIS220 4.6 23.1 1.0 CE1 A:HIS223 4.6 22.5 1.0 HE1 A:HIS223 4.7 27.0 1.0 CA A:ARG216 4.7 15.4 1.0 HG3 A:ARG216 4.8 20.5 1.0 HE2 A:HIS220 4.9 27.7 1.0 O A:ARG216 4.9 15.7 1.0

Chlorine binding site 3 out of 4 in the Structure of ACK1 Kinase in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of ACK1 Kinase in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:23.6 occ:1.00 H A:GLN287 2.3 30.0 1.0 HH12 A:ARG251 2.4 24.7 1.0 HH22 A:ARG251 2.6 24.0 1.0 HD2 A:ARG290 2.8 49.3 1.0 HG3 A:GLN287 2.9 50.4 1.0 HA A:MET286 2.9 25.0 1.0 HE A:ARG290 2.9 57.8 1.0 HE1 A:TYR284 3.1 51.0 1.0 N A:GLN287 3.2 25.0 1.0 NH1 A:ARG251 3.2 20.6 1.0 HG3 A:MET286 3.2 23.7 1.0 NH2 A:ARG251 3.3 20.0 1.0 HB2 A:GLN287 3.4 40.3 1.0 NE A:ARG290 3.4 48.2 1.0 CD A:ARG290 3.5 41.1 1.0 HH21 A:ARG275 3.5 94.2 1.0 CG A:GLN287 3.7 42.0 1.0 HE A:ARG275 3.7 81.3 1.0 CZ A:ARG251 3.7 20.6 1.0 CA A:MET286 3.7 20.9 1.0 HH11 A:ARG251 3.8 24.7 1.0 CB A:GLN287 3.8 33.6 1.0 OE1 A:GLN287 3.9 50.2 1.0 HD3 A:ARG290 3.9 49.3 1.0 CE1 A:TYR284 3.9 42.5 1.0 C A:MET286 4.0 24.6 1.0 CG A:MET286 4.0 19.7 1.0 HH21 A:ARG251 4.0 24.0 1.0 NH2 A:ARG275 4.1 78.5 1.0 CA A:GLN287 4.1 28.2 1.0 CD A:GLN287 4.2 49.5 1.0 HG2 A:MET286 4.2 23.7 1.0 NE A:ARG275 4.2 67.7 1.0 O A:VAL285 4.4 26.7 1.0 HG3 A:ARG275 4.4 51.9 1.0 CB A:MET286 4.4 19.1 1.0 HG2 A:GLN287 4.5 50.4 1.0 CZ A:ARG275 4.5 74.4 1.0 HD1 A:TYR284 4.6 49.4 1.0 CZ A:ARG290 4.6 53.3 1.0 HH22 A:ARG275 4.6 94.2 1.0 OH A:TYR284 4.6 46.5 1.0 HB2 A:MET286 4.7 22.9 1.0 HG3 A:ARG290 4.7 40.4 1.0 HA A:GLN287 4.7 33.8 1.0 CG A:ARG290 4.7 33.7 1.0 HH21 A:ARG290 4.7 69.0 1.0 CD1 A:TYR284 4.7 41.2 1.0 CZ A:TYR284 4.7 45.6 1.0 HB3 A:GLN287 4.8 40.3 1.0 N A:MET286 4.8 20.8 1.0 HB2 A:ARG290 4.9 36.0 1.0 HE2 A:MET286 4.9 25.6 1.0

Chlorine binding site 4 out of 4 in the Structure of ACK1 Kinase in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of ACK1 Kinase in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.7 occ:1.00 CL5 B:WTP401 0.0 20.7 1.0 C5 B:WTP401 1.7 18.3 1.0 HAD B:WTP401 2.5 26.4 1.0 C6 B:WTP401 2.7 18.2 1.0 C4 B:WTP401 2.7 19.1 1.0 HG1 B:THR205 2.8 24.8 1.0 H6 B:WTP401 2.9 21.9 1.0 NAD B:WTP401 2.9 21.9 1.0 HG21 B:ILE190 3.1 21.2 1.0 O B:HOH615 3.3 29.0 1.0 O B:HOH596 3.3 27.4 1.0 HB3 B:ALA156 3.4 28.4 1.0 O B:GLY269 3.5 34.0 1.0 OG1 B:THR205 3.5 20.6 1.0 O B:HOH558 3.6 31.4 1.0 O B:HOH562 3.7 29.4 1.0 HB1 B:ALA156 3.7 28.4 1.0 HG11 B:VAL140 3.9 33.2 1.0 HD11 B:LEU259 3.9 31.6 1.0 HG13 B:ILE190 3.9 23.6 1.0 CB B:ALA156 4.0 23.7 1.0 N3 B:WTP401 4.0 19.2 1.0 N1 B:WTP401 4.0 18.9 1.0 CG2 B:ILE190 4.1 17.7 1.0 HB2 B:ALA156 4.2 28.4 1.0 HAM B:WTP401 4.3 45.9 1.0 HD12 B:LEU259 4.4 31.6 1.0 CAE B:WTP401 4.4 26.1 1.0 HD13 B:LEU259 4.4 31.6 1.0 O B:GLU206 4.4 20.4 1.0 HG23 B:ILE190 4.4 21.2 1.0 CD1 B:LEU259 4.4 26.3 1.0 HG21 B:THR205 4.5 26.3 1.0 HD12 B:ILE190 4.5 29.1 1.0 C2 B:WTP401 4.5 19.9 1.0 C B:GLY269 4.6 30.3 1.0 HAE B:WTP401 4.6 31.4 1.0 HG22 B:ILE190 4.6 21.2 1.0 CB B:THR205 4.6 21.5 1.0 HG13 B:VAL140 4.7 33.2 1.0 CG1 B:ILE190 4.7 19.6 1.0 HA3 B:GLY269 4.7 31.1 1.0 CG1 B:VAL140 4.7 27.6 1.0 HA2 B:GLY269 4.7 31.1 1.0 HB B:THR205 4.7 25.8 1.0 HAF B:WTP401 4.8 31.4 1.0 CB B:ILE190 4.8 17.1 1.0 HB B:ILE190 4.9 20.5 1.0 HG21 B:VAL140 4.9 33.7 1.0 CA B:GLY269 5.0 25.9 1.0 CG2 B:THR205 5.0 21.9 1.0

M.K.Thakur, W.T.Miller, N.Mahajan, M.A.Seeliger. Structure of ACK1 Kinase in Complex with A Selective Inhibitor To Be Published.