Fluorine in PDB 4o91: Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1

All present enzymatic activity of Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1:
2.7.11.25;

The structure of Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1, PDB code: 4o91 was solved by D.Gurbani, J.C.Hunter, L.Tan, K.D.Westover, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.25 / 2.39
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.214, 132.905, 145.498, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1 (pdb code 4o91). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1, PDB code: 4o91:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1


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 Type II Inhibitor NG25 Bound to TAK1-TAB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:61.2 occ:1.00 F26 A:NG2601 0.0 61.2 1.0 C25 A:NG2601 1.3 57.5 1.0 F28 A:NG2601 2.2 60.4 1.0 F27 A:NG2601 2.2 62.8 1.0 C24 A:NG2601 2.3 70.0 1.0 C29 A:NG2601 2.6 63.5 1.0 O A:ILE173 3.3 52.0 1.0 CA A:CYS174 3.4 59.0 1.0 CG2 A:ILE89 3.5 45.0 1.0 C23 A:NG2601 3.7 71.3 1.0 C A:ILE173 3.7 43.1 1.0 C A:CYS174 3.7 53.7 1.0 N A:CYS174 3.8 45.2 1.0 CG2 A:ILE173 3.9 44.6 1.0 C20 A:NG2601 4.0 60.6 1.0 CG1 A:VAL90 4.2 63.3 1.0 N A:ASP175 4.2 62.4 1.0 O A:CYS174 4.2 56.3 1.0 C30 A:NG2601 4.3 60.1 1.0 O39 A:NG2601 4.4 67.7 1.0 CB A:ILE173 4.5 48.0 1.0 CB A:CYS174 4.6 69.4 1.0 CD2 A:HIS154 4.7 58.8 1.0 CA A:ILE173 4.7 47.6 1.0 NE2 A:HIS154 4.8 55.0 1.0 C22 A:NG2601 4.8 70.5 1.0 CB A:ASP175 4.9 64.6 1.0 CB A:ILE89 4.9 56.0 1.0 C21 A:NG2601 4.9 73.2 1.0 N19 A:NG2601 4.9 62.5 1.0 N A:VAL90 4.9 49.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1


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 Type II Inhibitor NG25 Bound to TAK1-TAB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:62.8 occ:1.00 F27 A:NG2601 0.0 62.8 1.0 C25 A:NG2601 1.3 57.5 1.0 F26 A:NG2601 2.2 61.2 1.0 F28 A:NG2601 2.2 60.4 1.0 C24 A:NG2601 2.4 70.0 1.0 C23 A:NG2601 3.1 71.3 1.0 C30 A:NG2601 3.1 60.1 1.0 C29 A:NG2601 3.4 63.5 1.0 CG2 A:ILE89 3.6 45.0 1.0 CD2 A:LEU144 3.7 48.8 1.0 CD1 A:LEU144 4.0 39.8 1.0 C22 A:NG2601 4.4 70.5 1.0 CG A:LEU144 4.4 54.6 1.0 N31 A:NG2601 4.4 68.9 1.0 C20 A:NG2601 4.6 60.6 1.0 CD2 A:LEU81 4.7 71.2 1.0 CG2 A:VAL84 4.7 59.4 1.0 CD1 A:ILE89 4.8 50.6 1.0 CG1 A:VAL84 4.9 62.6 1.0 C36 A:NG2601 4.9 55.2 1.0 C21 A:NG2601 5.0 73.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.4 occ:1.00 F28 A:NG2601 0.0 60.4 1.0 C25 A:NG2601 1.4 57.5 1.0 F26 A:NG2601 2.2 61.2 1.0 F27 A:NG2601 2.2 62.8 1.0 C24 A:NG2601 2.4 70.0 1.0 C30 A:NG2601 3.0 60.1 1.0 C23 A:NG2601 3.0 71.3 1.0 CD2 A:HIS154 3.0 58.8 1.0 C29 A:NG2601 3.5 63.5 1.0 NE2 A:HIS154 3.5 55.0 1.0 C36 A:NG2601 3.8 55.2 1.0 N31 A:NG2601 3.9 68.9 1.0 CG2 A:ILE173 3.9 44.6 1.0 CD1 A:LEU144 4.0 39.8 1.0 CG A:HIS154 4.1 50.0 1.0 CB A:ASP175 4.3 64.6 1.0 O A:CYS174 4.3 56.3 1.0 C22 A:NG2601 4.3 70.5 1.0 C A:CYS174 4.3 53.7 1.0 CE1 A:HIS154 4.6 52.9 1.0 CA A:CYS174 4.6 59.0 1.0 C20 A:NG2601 4.7 60.6 1.0 N A:ASP175 4.7 62.4 1.0 C32 A:NG2601 4.8 61.0 1.0 CB A:HIS154 4.8 45.1 1.0 CD2 A:LEU144 4.9 48.8 1.0 N A:CYS174 4.9 45.2 1.0 ND1 A:HIS154 4.9 46.1 1.0 CG2 A:ILE89 5.0 45.0 1.0 C21 A:NG2601 5.0 73.2 1.0

L.Tan, T.Nomanbhoy, D.Gurbani, M.Patricelli, J.Hunter, J.Geng, L.Herhaus, J.Zhang, E.Pauls, Y.Ham, H.G.Choi, T.Xie, X.Deng, S.J.Buhrlage, T.Sim, P.Cohen, G.Sapkota, K.D.Westover, N.S.Gray. Discovery of Type II Inhibitors of Tgf Beta-Activated Kinase 1 (TAK1) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 2 (MAP4K2). J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25075558
DOI: 10.1021/JM500480K