Chlorine in PDB 3cr0: WEE1 Kinase Complex with Inhibitor PD259_809

All present enzymatic activity of WEE1 Kinase Complex with Inhibitor PD259_809:
2.7.10.2;

The structure of WEE1 Kinase Complex with Inhibitor PD259_809, PDB code: 3cr0 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 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.659, 69.659, 157.279, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 25.5

The binding sites of Chlorine atom in the WEE1 Kinase Complex with Inhibitor PD259_809 (pdb code 3cr0). 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 PD259_809, PDB code: 3cr0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the WEE1 Kinase Complex with Inhibitor PD259_809


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 PD259_809 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:36.4 occ:1.00 N A:SER430 3.3 39.4 1.0 OG A:SER430 3.4 45.0 1.0 CD A:PRO429 3.5 36.3 1.0 CB A:SER430 3.7 43.9 1.0 NH2 A:ARG481 3.7 49.2 1.0 NH1 A:ARG481 3.7 46.3 1.0 N A:PRO429 3.7 37.3 1.0 CB A:PRO429 4.0 36.5 1.0 CD A:LYS428 4.0 40.0 1.0 CA A:SER430 4.1 41.0 1.0 CB A:ALA385 4.1 37.3 1.0 O A:HOH913 4.1 32.3 1.0 CB A:LYS428 4.1 37.7 1.0 C A:PRO429 4.1 37.9 1.0 CZ A:ARG481 4.1 48.4 1.0 CA A:PRO429 4.2 36.9 1.0 CG A:PRO429 4.2 34.7 1.0 CG A:LYS428 4.3 39.3 1.0 CE1 A:PHE482 4.5 35.0 1.0 C A:LYS428 4.5 38.9 1.0 CZ A:PHE482 4.7 33.9 1.0 CA A:LYS428 4.9 38.8 1.0

Chlorine binding site 2 out of 2 in the WEE1 Kinase Complex with Inhibitor PD259_809


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 PD259_809 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:34.3 occ:1.00 CL1 A:809901 0.0 34.3 1.0 C8 A:809901 1.8 28.7 1.0 C9 A:809901 2.7 26.8 1.0 C7 A:809901 2.8 35.9 1.0 C2 A:809901 3.2 36.1 1.0 O2 A:809901 3.3 33.2 1.0 C3 A:809901 3.3 39.9 1.0 C6 A:809901 3.5 37.5 1.0 O A:ALA326 3.6 39.6 1.0 CG1 A:VAL313 3.6 40.6 1.0 C A:ALA326 3.8 39.8 1.0 CB A:LYS328 3.8 41.9 1.0 ND2 A:ASN376 3.8 36.1 1.0 CB A:ALA326 3.9 38.9 1.0 C10 A:809901 4.0 24.7 1.0 N A:LYS328 4.0 43.2 1.0 CB A:ASN376 4.1 38.7 1.0 C12 A:809901 4.1 31.6 1.0 O A:ILE374 4.1 41.9 1.0 C1 A:809901 4.1 37.4 1.0 N A:ILE327 4.2 39.8 1.0 CG A:ASN376 4.3 41.2 1.0 C A:ILE327 4.4 42.6 1.0 C4 A:809901 4.4 39.1 1.0 CA A:ALA326 4.4 39.2 1.0 CA A:ILE327 4.5 41.2 1.0 CA A:LYS328 4.5 42.9 1.0 C11 A:809901 4.5 29.4 1.0 N1 A:809901 4.5 34.7 1.0 N A:ASN376 4.7 40.6 1.0 CD A:LYS328 4.9 49.0 1.0 O A:HOH960 4.9 38.3 1.0 CB A:VAL313 4.9 45.2 1.0 CG2 A:VAL313 4.9 42.6 1.0 CG A:LYS328 4.9 44.4 1.0 C5 A:809901 4.9 34.1 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.