Chlorine in PDB 4o2p: Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine

All present enzymatic activity of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine:
2.7.10.2;

The structure of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine, PDB code: 4o2p was solved by A.Richters, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.34 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.215, 63.248, 74.813, 101.35, 90.44, 90.07
R / Rfree (%)	19.7 / 23.8

The binding sites of Chlorine atom in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine (pdb code 4o2p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine, PDB code: 4o2p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:37.8 occ:0.40 CLA A:11V601 0.0 37.8 0.4 CBF A:11V601 1.8 32.5 0.8 CBA A:11V601 2.7 30.9 0.8 CAS A:11V601 2.8 31.1 0.8 NBH A:11V601 3.0 31.3 0.8 CAK A:11V601 3.2 30.9 0.8 CD1 A:LEU273 3.4 58.0 1.0 C4 A:11V601 3.4 31.9 0.8 NAT A:11V601 3.7 29.2 0.8 N3 A:11V601 3.7 31.4 0.8 CAJ A:11V601 3.8 28.5 0.8 CE1 A:TYR340 3.8 34.8 1.0 CG1 A:VAL281 4.0 43.7 1.0 CB A:LEU273 4.2 60.0 1.0 C5 A:11V601 4.3 30.6 0.8 CD1 A:TYR340 4.3 32.5 1.0 CB A:ALA293 4.3 34.1 1.0 CAL A:11V601 4.4 28.8 0.8 CG A:LEU273 4.4 59.7 1.0 CAG A:11V601 4.5 29.6 0.8 O A:TRP282 4.7 39.7 1.0 C2 A:11V601 4.8 34.3 0.8 CZ A:TYR340 4.9 35.8 1.0 CAF A:11V601 4.9 28.1 0.8 C A:TRP282 4.9 38.2 1.0 CAO A:11V601 5.0 44.8 0.8

Chlorine binding site 2 out of 2 in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:47.3 occ:0.50 CLA B:11V601 0.0 47.3 0.5 CBF B:11V601 1.8 42.7 0.8 CBA B:11V601 2.7 39.9 0.8 CAS B:11V601 2.7 38.7 0.8 NBH B:11V601 3.1 39.0 0.8 CAJ B:11V601 3.2 39.2 0.8 CD1 B:LEU273 3.3 56.1 1.0 NAT B:11V601 3.7 36.6 0.8 C4 B:11V601 3.7 38.5 0.8 CG1 B:VAL281 3.8 53.2 1.0 CAK B:11V601 3.8 38.1 0.8 CE1 B:TYR340 3.8 33.2 1.0 N3 B:11V601 4.1 40.1 0.8 CD1 B:TYR340 4.1 31.8 1.0 CB B:LEU273 4.1 59.1 1.0 CG B:LEU273 4.4 56.1 1.0 CB B:ALA293 4.4 35.9 1.0 CAL B:11V601 4.5 38.3 0.8 CAF B:11V601 4.5 41.0 0.8 C5 B:11V601 4.5 39.7 0.8 O B:TRP282 4.7 56.2 1.0 C B:TRP282 4.8 49.1 1.0 N B:MET283 4.8 46.5 1.0 CZ B:TYR340 4.9 35.4 1.0 CAG B:11V601 4.9 41.5 0.8 O B:MET341 5.0 25.0 1.0

C.Tintori, A.L.Fallacara, M.Radi, C.Zamperini, E.Dreassi, E.Crespan, G.Maga, S.Schenone, F.Musumeci, C.Brullo, A.Richters, F.Gasparrini, A.Angelucci, C.Festuccia, S.Delle Monache, D.Rauh, M.Botta. Combining X-Ray Crystallography and Molecular Modeling Toward the Optimization of Pyrazolo[3,4-D]Pyrimidines As Potent C-Src Inhibitors Active in Vivo Against Neuroblastoma. J.Med.Chem. V. 58 347 2015.
ISSN: ISSN 0022-2623
PubMed: 25469771
DOI: 10.1021/JM5013159