Chlorine in PDB 3cqe: WEE1 Kinase Complex with Inhibitor PD074291

All present enzymatic activity of WEE1 Kinase Complex with Inhibitor PD074291:
2.7.10.2;

The structure of WEE1 Kinase Complex with Inhibitor PD074291, PDB code: 3cqe was solved by C.J.Squire, E.N.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.304, 69.304, 157.601, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 26.8

The structure of WEE1 Kinase Complex with Inhibitor PD074291 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the WEE1 Kinase Complex with Inhibitor PD074291 (pdb code 3cqe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the WEE1 Kinase Complex with Inhibitor PD074291, PDB code: 3cqe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the WEE1 Kinase Complex with Inhibitor PD074291


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of WEE1 Kinase Complex with Inhibitor PD074291 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:25.4 occ:1.00 N A:SER430 3.3 13.5 1.0 OG A:SER430 3.5 18.0 1.0 CD A:PRO429 3.7 13.8 1.0 NH2 A:ARG481 3.7 14.2 1.0 CB A:SER430 3.7 13.8 1.0 N A:PRO429 3.8 12.5 1.0 NH1 A:ARG481 3.9 19.8 1.0 CB A:PRO429 4.0 12.2 1.0 O A:HOH20 4.0 15.7 1.0 CA A:SER430 4.1 14.5 1.0 CD A:LYS428 4.1 5.4 1.0 CG A:PRO429 4.1 11.3 1.0 C A:PRO429 4.2 14.6 1.0 CB A:LYS428 4.2 10.1 1.0 CA A:PRO429 4.3 13.3 1.0 CZ A:ARG481 4.3 18.1 1.0 CB A:ALA385 4.4 14.2 1.0 CE1 A:PHE482 4.4 10.5 1.0 CG A:LYS428 4.5 7.9 1.0 C A:LYS428 4.6 12.4 1.0 CZ A:PHE482 4.7 7.8 1.0 CA A:LYS428 5.0 10.3 1.0

Chlorine binding site 2 out of 2 in the WEE1 Kinase Complex with Inhibitor PD074291


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of WEE1 Kinase Complex with Inhibitor PD074291 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:16.5 occ:1.00 CL A:P91901 0.0 16.5 1.0 C8 A:P91901 1.8 12.8 1.0 C9 A:P91901 2.8 13.8 1.0 C7 A:P91901 2.8 16.4 1.0 O2 A:P91901 2.9 21.6 1.0 C2 A:P91901 3.2 20.6 1.0 C6 A:P91901 3.2 23.7 1.0 C3 A:P91901 3.2 23.2 1.0 O A:ALA326 3.4 12.0 1.0 CB A:ALA326 3.6 10.5 1.0 C A:ALA326 3.7 12.2 1.0 CG1 A:VAL313 3.7 17.9 1.0 N A:LYS328 3.9 16.7 1.0 ND2 A:ASN376 4.0 16.6 1.0 C10 A:P91901 4.1 13.6 1.0 C12 A:P91901 4.1 16.4 1.0 CB A:LYS328 4.1 18.3 1.0 CB A:ASN376 4.2 15.6 1.0 N A:ILE327 4.2 13.4 1.0 N1 A:P91901 4.2 22.2 1.0 C1 A:P91901 4.2 22.6 1.0 C4 A:P91901 4.3 21.3 1.0 CA A:ALA326 4.3 11.1 1.0 C A:ILE327 4.3 15.5 1.0 CA A:ILE327 4.4 14.1 1.0 CG A:ASN376 4.5 17.0 1.0 CA A:LYS328 4.5 17.9 1.0 O A:ILE374 4.5 12.8 1.0 C11 A:P91901 4.6 14.5 1.0 C5 A:P91901 4.7 22.4 1.0 CG2 A:VAL313 4.8 21.5 1.0 N A:ASN376 4.9 14.2 1.0 CB A:VAL313 4.9 21.1 1.0

C.J.Squire, E.N.Baker, J.M.Dickson, I.Ivanovic, J.Smaill, W.A.Denny, B.Palmer, A.Thompson. Structural Determinants of WEE1 Inhibitor Selectivity To Be Published.