Fluorine in PDB 3du8: Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A

All present enzymatic activity of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A:
2.7.11.26;

The structure of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A, PDB code: 3du8 was solved by R.T.Bossi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.599, 85.810, 178.043, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24.6

The binding sites of Fluorine atom in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A (pdb code 3du8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A, PDB code: 3du8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A within 5.0Å range: probe atom residue distance (Å) B Occ A:F553 b:60.9 occ:1.00 F18 A:553553 0.0 60.9 1.0 C17 A:553553 1.4 57.2 1.0 C16 A:553553 2.4 48.9 1.0 C12 A:553553 3.1 46.3 1.0 C13 A:553553 3.5 45.2 1.0 O A:HOH610 3.6 38.2 1.0 CB A:GLN185 3.8 33.2 1.0 O A:GLN185 3.9 29.6 1.0 OD1 A:ASN186 4.0 33.9 1.0 C A:GLN185 4.4 31.3 1.0 C11 A:553553 4.5 43.4 1.0 N14 A:553553 4.6 43.1 1.0 CG A:GLN185 4.6 38.3 1.0 CA A:GLN185 4.7 32.4 1.0 CE A:LYS183 4.9 40.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A within 5.0Å range: probe atom residue distance (Å) B Occ B:F553 b:56.0 occ:1.00 F18 B:553553 0.0 56.0 1.0 C17 B:553553 1.4 53.7 1.0 C16 B:553553 2.4 48.9 1.0 C12 B:553553 3.0 48.9 1.0 O B:HOH616 3.0 46.6 1.0 C13 B:553553 3.5 47.0 1.0 O B:GLN185 3.9 30.6 1.0 CB B:GLN185 4.0 34.9 1.0 OD1 B:ASN186 4.4 38.3 1.0 O B:HOH642 4.4 46.8 1.0 CG B:GLN185 4.4 42.9 1.0 C11 B:553553 4.4 48.1 1.0 C B:GLN185 4.5 31.6 1.0 N14 B:553553 4.5 47.4 1.0 CA B:GLN185 4.9 33.4 1.0

M.Menichincheri, A.Bargiotti, J.Berthelsen, J.A.Bertrand, R.Bossi, A.Ciavolella, A.Cirla, C.Cristiani, V.Croci, R.D'alessio, M.Fasolini, F.Fiorentini, B.Forte, A.Isacchi, K.Martina, A.Molinari, A.Montagnoli, P.Orsini, F.Orzi, E.Pesenti, D.Pezzetta, A.Pillan, I.Poggesi, F.Roletto, A.Scolaro, M.Tato, M.Tibolla, B.Valsasina, M.Varasi, D.Volpi, C.Santocanale, E.Vanotti. First CDC7 Kinase Inhibitors: Pyrrolopyridinones As Potent and Orally Active Antitumor Agents. 2. Lead Discovery. J.Med.Chem. V. 52 293 2009.
ISSN: ISSN 0022-2623
PubMed: 19115845
DOI: 10.1021/JM800977Q