Chlorine in PDB 1q4l: Gsk-3 Beta Complexed with Inhibitor I-5

All present enzymatic activity of Gsk-3 Beta Complexed with Inhibitor I-5:
2.7.1.37;

The structure of Gsk-3 Beta Complexed with Inhibitor I-5, PDB code: 1q4l was solved by J.A.Bertrand, S.Thieffine, A.Vulpetti, C.Cristiani, B.Valsasina, S.Knapp, H.M.Kalisz, M.Flocco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.167, 86.664, 178.650, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Gsk-3 Beta Complexed with Inhibitor I-5 (pdb code 1q4l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Gsk-3 Beta Complexed with Inhibitor I-5, PDB code: 1q4l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Gsk-3 Beta Complexed with Inhibitor I-5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Gsk-3 Beta Complexed with Inhibitor I-5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl451 b:47.2 occ:1.00 CL7 A:679451 0.0 47.2 1.0 C4 A:679451 1.7 47.2 1.0 C5 A:679451 2.7 47.2 1.0 C3 A:679451 2.7 47.2 1.0 CD A:LYS85 3.4 40.8 1.0 OD1 A:ASP200 3.4 65.5 1.0 CE A:LYS85 3.5 40.2 1.0 NZ A:LYS85 3.5 42.1 1.0 CG A:ASP200 3.5 64.3 1.0 CA A:GLY65 3.6 59.1 1.0 OD2 A:ASP200 3.9 65.7 1.0 CB A:ASP200 4.0 55.9 1.0 CG2 A:VAL70 4.0 25.6 1.0 CA A:ASP200 4.0 34.5 1.0 C2 A:679451 4.0 47.2 1.0 C6 A:679451 4.0 47.2 1.0 CG A:LYS85 4.1 38.4 1.0 N A:SER66 4.2 58.4 1.0 C A:GLY65 4.3 60.2 1.0 C1 A:679451 4.5 47.2 1.0 N A:ASP200 4.5 33.9 1.0 CB A:LYS85 4.8 38.3 1.0 N A:GLY65 4.9 57.9 1.0

Chlorine binding site 2 out of 4 in the Gsk-3 Beta Complexed with Inhibitor I-5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Gsk-3 Beta Complexed with Inhibitor I-5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl451 b:47.2 occ:1.00 CL2 A:679451 0.0 47.2 1.0 C19 A:679451 1.7 47.2 1.0 C18 A:679451 2.6 47.2 1.0 C20 A:679451 2.8 47.2 1.0 C23 A:679451 3.2 47.2 1.0 CA A:GLY63 3.4 50.0 1.0 O25 A:679451 3.4 47.2 1.0 N A:ASN64 3.4 68.3 1.0 C A:GLY63 3.6 53.4 1.0 O A:ILE62 3.7 50.9 1.0 O A:ASN64 3.7 73.6 1.0 C17 A:679451 3.9 47.2 1.0 O24 A:679451 4.0 47.2 1.0 NE2 A:GLN185 4.0 47.7 1.0 C21 A:679451 4.1 47.2 1.0 N A:GLY63 4.3 46.6 1.0 C A:ASN64 4.3 73.0 1.0 C A:ILE62 4.3 51.2 1.0 CA A:ASN64 4.4 71.5 1.0 O A:GLY63 4.4 53.0 1.0 C16 A:679451 4.5 47.2 1.0

Chlorine binding site 3 out of 4 in the Gsk-3 Beta Complexed with Inhibitor I-5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Gsk-3 Beta Complexed with Inhibitor I-5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl452 b:43.3 occ:1.00 CL7 B:679452 0.0 43.3 1.0 C4 B:679452 1.7 43.3 1.0 C5 B:679452 2.7 43.3 1.0 C3 B:679452 2.7 43.3 1.0 CD B:LYS85 3.3 48.8 1.0 NZ B:LYS85 3.4 52.2 1.0 OD1 B:ASP200 3.4 44.2 1.0 CE B:LYS85 3.5 51.1 1.0 CG B:ASP200 3.6 43.5 1.0 CA B:ASP200 4.0 33.3 1.0 CB B:ASP200 4.0 38.9 1.0 C2 B:679452 4.1 43.3 1.0 OD2 B:ASP200 4.1 45.9 1.0 CG B:LYS85 4.1 47.2 1.0 CG2 B:VAL70 4.1 32.9 1.0 C6 B:679452 4.1 43.3 1.0 CA B:GLY65 4.1 56.4 1.0 O B:HOH528 4.3 36.4 1.0 C B:GLY65 4.6 56.5 1.0 CB B:LYS85 4.6 46.0 1.0 N B:ASP200 4.6 30.6 1.0 C1 B:679452 4.6 43.3 1.0 N B:SER66 4.7 97.1 1.0 OE2 B:GLU97 4.7 65.2 1.0

Chlorine binding site 4 out of 4 in the Gsk-3 Beta Complexed with Inhibitor I-5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Gsk-3 Beta Complexed with Inhibitor I-5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl452 b:43.3 occ:1.00 CL2 B:679452 0.0 43.3 1.0 C19 B:679452 1.7 43.3 1.0 C18 B:679452 2.6 43.3 1.0 C20 B:679452 2.8 43.3 1.0 N B:ASN64 2.9 82.2 1.0 C23 B:679452 3.1 43.3 1.0 O25 B:679452 3.2 43.3 1.0 CA B:GLY63 3.2 36.4 1.0 C B:GLY63 3.6 38.2 1.0 O B:ASN64 3.7 85.8 1.0 O B:ILE62 3.9 70.1 1.0 NE2 B:GLN185 3.9 65.6 1.0 C17 B:679452 3.9 43.3 1.0 O24 B:679452 4.0 43.3 1.0 CA B:ASN64 4.0 84.7 1.0 C21 B:679452 4.0 43.3 1.0 C B:ASN64 4.2 85.3 1.0 N B:GLY63 4.4 33.9 1.0 C16 B:679452 4.5 43.3 1.0 C B:ILE62 4.6 69.4 1.0 CB B:ASN64 4.7 57.4 1.0 O B:GLY63 4.8 37.7 1.0

J.A.Bertrand, S.Thieffine, A.Vulpetti, C.Cristiani, B.Valsasina, S.Knapp, H.M.Kalisz, M.Flocco. Structural Characterization of the Gsk-3BETA Active Site Using Selective and Non-Selective Atp-Mimetic Inhibitors J.Mol.Biol. V. 333 393 2003.
ISSN: ISSN 0022-2836
PubMed: 14529625
DOI: 10.1016/J.JMB.2003.08.031