Chlorine in PDB 2z2w: Human WEE1 Kinase Complexed with Inhibitor PF0335770

All present enzymatic activity of Human WEE1 Kinase Complexed with Inhibitor PF0335770:
2.7.10.2;

The structure of Human WEE1 Kinase Complexed with Inhibitor PF0335770, PDB code: 2z2w 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)	41.92 / 2.22
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.747, 69.747, 157.215, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 27.1

The binding sites of Chlorine atom in the Human WEE1 Kinase Complexed with Inhibitor PF0335770 (pdb code 2z2w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human WEE1 Kinase Complexed with Inhibitor PF0335770, PDB code: 2z2w:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human WEE1 Kinase Complexed with Inhibitor PF0335770


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human WEE1 Kinase Complexed with Inhibitor PF0335770 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:46.2 occ:1.00 N A:SER430 3.4 41.3 1.0 OG A:SER430 3.6 48.4 1.0 CD A:PRO429 3.7 39.6 1.0 CB A:SER430 3.8 45.2 1.0 O A:HOH947 3.8 44.1 1.0 CD A:LYS428 3.9 42.0 1.0 CB A:PRO429 3.9 40.5 1.0 N A:PRO429 3.9 41.2 1.0 NH2 A:ARG481 3.9 55.8 1.0 CB A:ALA385 4.1 39.7 1.0 CG A:PRO429 4.2 41.5 1.0 CB A:LYS428 4.2 42.5 1.0 CA A:SER430 4.2 42.5 1.0 C A:PRO429 4.2 41.3 1.0 O A:HOH995 4.2 50.8 1.0 CA A:PRO429 4.2 40.5 1.0 CG A:LYS428 4.4 45.6 1.0 CE1 A:PHE482 4.5 40.3 1.0 C A:LYS428 4.6 41.5 1.0 CZ A:PHE482 4.7 39.8 1.0 CZ A:ARG481 4.9 57.6 1.0 CA A:LYS428 5.0 42.2 1.0

Chlorine binding site 2 out of 2 in the Human WEE1 Kinase Complexed with Inhibitor PF0335770


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human WEE1 Kinase Complexed with Inhibitor PF0335770 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:34.5 occ:1.00 CL1 A:770901 0.0 34.5 1.0 C8 A:770901 1.7 28.5 1.0 C9 A:770901 2.7 31.7 1.0 C7 A:770901 2.8 33.5 1.0 C2 A:770901 3.2 35.5 1.0 O2 A:770901 3.2 34.8 1.0 C3 A:770901 3.3 34.8 1.0 C6 A:770901 3.4 35.3 1.0 O A:ALA326 3.6 42.2 1.0 CG1 A:VAL313 3.8 43.9 1.0 ND2 A:ASN376 3.8 41.5 1.0 C A:ALA326 3.9 41.2 1.0 CB A:ALA326 3.9 39.4 1.0 C10 A:770901 4.0 31.9 1.0 CB A:LYS328 4.0 43.8 1.0 N A:LYS328 4.0 43.5 1.0 C12 A:770901 4.0 28.4 1.0 CB A:ASN376 4.1 41.9 1.0 C1 A:770901 4.2 35.0 1.0 N A:ILE327 4.3 40.8 1.0 C A:ILE327 4.3 42.4 1.0 C4 A:770901 4.3 34.2 1.0 N1 A:770901 4.4 33.8 1.0 CG A:ASN376 4.4 43.9 1.0 C11 A:770901 4.5 35.6 1.0 CA A:LYS328 4.5 45.9 1.0 CA A:ILE327 4.5 41.7 1.0 CG2 A:VAL313 4.5 49.0 1.0 CA A:ALA326 4.5 39.7 1.0 O A:ILE374 4.6 44.0 1.0 C5 A:770901 4.8 34.5 1.0 CB A:VAL313 4.8 51.3 1.0 O A:ILE327 4.9 42.4 1.0 O A:HOH923 5.0 36.2 1.0

C.J.Squire, E.N.Baker. Synthesis and Structure-Activity Relationships of 9-Amino-4-(2-Chlorophenyl)Pyrrolo[3,4-C]Carbazole-1,3(2H,6H) -Diones and Related Formamides As Inhibitors of the WEE1 and CHK1 Checkpoint Kinases To Be Published.