Chlorine in PDB 4iq6: Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine

All present enzymatic activity of Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine:
2.7.11.1; 2.7.11.26;

The structure of Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine, PDB code: 4iq6 was solved by Y.Tong, K.D.Stewart, A.S.Florjancic, J.E.Harlan, P.J.Merta, M.Przytulinska, N.Soni, K.S.Swinger, H.Zhu, E.F.Johnson, A.R.Shoemaker, T.D.Penning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.03 / 3.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.835, 84.991, 178.058, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.7

The binding sites of Chlorine atom in the Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine (pdb code 4iq6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine, PDB code: 4iq6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:79.6 occ:1.00 CL1 A:IQ6501 0.0 79.6 1.0 C12 A:IQ6501 1.7 81.2 1.0 N20 A:IQ6501 2.6 84.1 1.0 C4 A:IQ6501 2.7 80.2 1.0 NZ A:LYS85 3.0 68.9 1.0 OE2 A:GLU97 3.4 82.4 1.0 N A:ASP200 3.5 51.9 1.0 CD A:LYS85 3.6 60.9 1.0 CE A:LYS85 3.6 66.3 1.0 CA A:ASP200 3.6 52.4 1.0 C11 A:IQ6501 3.9 86.5 1.0 C8 A:IQ6501 3.9 79.1 1.0 CE A:MET101 4.0 63.2 1.0 CD1 A:LEU132 4.3 59.0 1.0 CB A:ASP200 4.3 55.0 1.0 CG A:ASP200 4.3 75.2 1.0 C3 A:IQ6501 4.4 83.0 1.0 OD1 A:ASP200 4.4 76.3 1.0 CD A:GLU97 4.6 80.9 1.0 N A:PHE201 4.6 53.6 1.0 CB A:CYS199 4.7 45.5 1.0 C A:CYS199 4.7 53.4 1.0 CG A:LYS85 4.7 57.8 1.0 C A:ASP200 4.7 57.4 1.0 OD2 A:ASP200 4.7 85.2 1.0 CD2 A:LEU132 4.8 64.0 1.0 CB A:LYS85 4.9 53.0 1.0

Chlorine binding site 2 out of 2 in the Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Gsk-3BETA with Inhibitor 6-Chloro-N-Cyclohexyl-4-(1H-Pyrrolo[2,3- B]Pyridin-3-Yl)Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:86.8 occ:1.00 CL1 B:IQ6501 0.0 86.8 1.0 C12 B:IQ6501 1.7 86.7 1.0 C4 B:IQ6501 2.6 85.6 1.0 N20 B:IQ6501 2.7 84.2 1.0 N B:ASP200 2.9 44.0 1.0 CA B:ASP200 3.3 45.1 1.0 OE2 B:GLU97 3.5 84.5 1.0 NZ B:LYS85 3.6 91.1 1.0 CE B:MET101 3.6 50.0 1.0 C11 B:IQ6501 3.9 84.1 1.0 C8 B:IQ6501 3.9 81.7 1.0 C B:CYS199 4.0 47.0 1.0 CB B:CYS199 4.0 46.1 1.0 CB B:ASP200 4.2 47.5 1.0 N B:PHE201 4.2 45.5 1.0 CA B:CYS199 4.3 44.6 1.0 CE B:LYS85 4.3 76.1 1.0 C B:ASP200 4.4 50.0 1.0 C3 B:IQ6501 4.4 82.8 1.0 CD B:LYS85 4.4 54.5 1.0 CD1 B:LEU132 4.5 41.6 1.0 CG B:ASP200 4.5 63.9 1.0 CD2 B:LEU132 4.6 48.1 1.0 OD1 B:ASP200 4.6 62.9 1.0 CG2 B:VAL110 4.7 41.7 1.0 SG B:CYS199 4.7 50.4 1.0 CD B:GLU97 4.7 80.4 1.0

Y.Tong, K.D.Stewart, A.S.Florjancic, J.E.Harlan, P.J.Merta, M.Przytulinska, N.Soni, K.K.Swinger, H.Zhu, E.F.Johnson, A.R.Shoemaker, T.D.Penning. Azaindole-Based Inhibitors of CDC7 Kinase: Impact of the Pre-Dfg Residue, Val 195. Acs Med Chem Lett V. 4 211 2013.
ISSN: ISSN 1948-5875
PubMed: 24900653
DOI: 10.1021/ML300348C