Chlorine in PDB 5k5n: Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor

All present enzymatic activity of Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor, PDB code: 5k5n was solved by R.G.Kurumbail, J.S.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.03 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	66.293, 99.907, 66.910, 90.00, 102.90, 90.00
R / Rfree (%)	20.4 / 22.9

The binding sites of Chlorine atom in the Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor (pdb code 5k5n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor, PDB code: 5k5n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4001 b:60.7 occ:1.00 CL1 A:6QH4001 0.0 60.7 1.0 C5 A:6QH4001 1.7 51.3 1.0 C6 A:6QH4001 2.7 46.0 1.0 C4 A:6QH4001 2.7 48.9 1.0 O13 A:6QH4001 2.9 49.2 1.0 N A:ASP200 3.3 38.5 1.0 CA A:ASP200 3.6 38.4 1.0 CD A:LYS85 3.6 54.5 1.0 CD1 A:LEU132 3.7 44.5 1.0 C1 A:6QH4001 4.0 42.2 1.0 C3 A:6QH4001 4.0 46.3 1.0 CB A:CYS199 4.1 38.8 1.0 C14 A:6QH4001 4.3 46.1 1.0 CB A:ASP200 4.3 39.7 1.0 NZ A:LYS85 4.4 50.8 1.0 C A:CYS199 4.4 40.5 1.0 C2 A:6QH4001 4.5 43.8 1.0 OE2 A:GLU97 4.5 70.1 1.0 CE A:LYS85 4.5 56.5 1.0 SG A:CYS199 4.6 42.0 1.0 CG A:LYS85 4.6 49.1 1.0 CA A:CYS199 4.7 38.1 1.0 CB A:LYS85 4.7 39.3 1.0 CG1 A:VAL110 4.8 44.5 1.0 C A:ASP200 4.8 41.3 1.0 CG A:LEU132 4.9 45.8 1.0 N A:PHE201 4.9 38.1 1.0 CD2 A:LEU132 4.9 46.9 1.0 OD1 A:ASP200 5.0 53.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Gsk-3BETA Complexed with Pf-04802367, A Highly Selective Brain-Penetrant Kinase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:63.1 occ:1.00 CL1 B:6QH401 0.0 63.1 1.0 C5 B:6QH401 1.7 52.4 1.0 C6 B:6QH401 2.7 47.2 1.0 C4 B:6QH401 2.7 48.3 1.0 O B:HOH540 2.8 73.3 1.0 O13 B:6QH401 2.9 48.9 1.0 N B:ASP200 3.4 36.6 1.0 CD B:LYS85 3.6 63.5 1.0 CA B:ASP200 3.6 36.4 1.0 CD1 B:LEU132 3.7 36.8 1.0 C1 B:6QH401 4.0 41.6 1.0 C3 B:6QH401 4.0 44.8 1.0 NZ B:LYS85 4.1 75.2 1.0 C14 B:6QH401 4.3 47.6 1.0 CE B:LYS85 4.3 71.9 1.0 CB B:ASP200 4.4 38.6 1.0 CB B:CYS199 4.4 37.0 1.0 C2 B:6QH401 4.5 42.7 1.0 CB B:LYS85 4.6 40.6 1.0 CG B:LYS85 4.6 55.2 1.0 OE2 B:GLU97 4.6 58.9 1.0 C B:CYS199 4.6 40.0 1.0 N B:PHE201 4.8 33.3 1.0 CG B:LEU132 4.8 37.5 1.0 CD2 B:LEU132 4.8 39.0 1.0 C B:ASP200 4.8 38.3 1.0 OD1 B:ASP200 4.8 52.3 1.0 SG B:CYS199 4.9 41.8 1.0 CG1 B:VAL110 4.9 43.5 1.0 CA B:CYS199 4.9 36.3 1.0

S.H.Liang, J.M.Chen, M.D.Normandin, J.S.Chang, G.C.Chang, C.K.Taylor, P.Trapa, M.S.Plummer, K.S.Para, E.L.Conn, L.Lopresti-Morrow, L.F.Lanyon, J.M.Cook, K.E.Richter, C.E.Nolan, J.B.Schachter, F.Janat, Y.Che, V.Shanmugasundaram, B.A.Lefker, B.E.Enerson, E.Livni, L.Wang, N.J.Guehl, D.Patnaik, F.F.Wagner, R.Perlis, E.B.Holson, S.J.Haggarty, G.El Fakhri, R.G.Kurumbail, N.Vasdev. Discovery of A Highly Selective Glycogen Synthase Kinase-3 Inhibitor (Pf-04802367) That Modulates Tau Phosphorylation in the Brain: Translation For Pet Neuroimaging. Angew.Chem.Int.Ed.Engl. V. 55 9601 2016.
ISSN: ESSN 1521-3773
PubMed: 27355874
DOI: 10.1002/ANIE.201603797