Fluorine in PDB 3tti: Crystal Structure of JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor

All present enzymatic activity of Crystal Structure of JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor:
2.7.11.24;

The structure of Crystal Structure of JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor, PDB code: 3tti was solved by V.Plantevin-Krenitsky, L.Nadolny, M.Delgado, L.Ayala, S.Clareen, R.Hilgraf, R.Albers, S.Hegde, N.D'sidocky, J.Sapienza, J.Wright, M.Mccarrick, S.Bahmanyar, P.Chamberlain, S.L.Delker, J.Muir, D.Giegel, L.Xu, M.Celeridad, J.Lachowitzer, B.Bennett, M.Moghaddam, O.Khatsenko, J.Katz, R.Fan, A.Bai, Y.Tang, M.A.Shirley, B.Benish, T.Bodine, K.Blease, H.Raymon, B.E.Cathers, Y.Satoh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.06 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.189, 71.202, 106.813, 90.00, 90.00, 90.00
R / Rfree (%)	24.2 / 33.5

The binding sites of Fluorine atom in the Crystal Structure of JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor (pdb code 3tti). 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 JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor, PDB code: 3tti:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor


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 JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F465 b:34.9 occ:1.00 F1 A:KBI465 0.0 34.9 1.0 C21 A:KBI465 1.3 32.9 1.0 C20 A:KBI465 2.4 33.4 1.0 C6 A:KBI465 2.4 31.4 1.0 N5 A:KBI465 2.7 28.4 1.0 O A:HOH538 3.2 24.5 1.0 NZ A:LYS93 3.3 30.2 1.0 O A:HOH498 3.3 2.5 1.0 CB A:LEU206 3.4 23.4 1.0 CD1 A:LEU206 3.4 26.2 1.0 C19 A:KBI465 3.6 32.3 1.0 C17 A:KBI465 3.6 31.8 1.0 O A:HOH545 3.7 49.3 1.0 CG A:LEU206 3.8 24.1 1.0 C5 A:KBI465 3.8 28.8 1.0 O A:LEU206 4.1 24.6 1.0 C18 A:KBI465 4.1 32.4 1.0 CD2 A:LEU206 4.1 25.7 1.0 CE A:LYS93 4.3 29.5 1.0 CA A:LEU206 4.4 23.6 1.0 C A:LEU206 4.5 24.3 1.0 CD A:LYS93 4.5 25.8 1.0 N4 A:KBI465 4.5 27.6 1.0 CD1 A:ILE124 4.6 31.1 1.0 F2 A:KBI465 4.7 29.7 1.0 F3 A:KBI465 4.8 32.9 1.0 N3 A:KBI465 4.8 30.2 1.0 C14 A:KBI465 5.0 31.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor


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 JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F465 b:29.7 occ:1.00 F2 A:KBI465 0.0 29.7 1.0 C19 A:KBI465 1.3 32.3 1.0 C20 A:KBI465 2.4 33.4 1.0 C18 A:KBI465 2.4 32.4 1.0 CB A:LEU144 3.4 22.6 1.0 CD1 A:ILE124 3.4 31.1 1.0 CD2 A:LEU126 3.5 28.7 1.0 SD A:MET115 3.6 46.0 1.0 C21 A:KBI465 3.6 32.9 1.0 C17 A:KBI465 3.7 31.8 1.0 CD1 A:LEU144 3.7 22.7 1.0 CG A:LEU144 4.0 23.1 1.0 C6 A:KBI465 4.2 31.4 1.0 CE A:MET115 4.4 44.7 1.0 CD2 A:LEU144 4.5 19.5 1.0 C A:LEU144 4.5 24.4 1.0 CA A:LEU144 4.5 23.8 1.0 CG1 A:ILE124 4.6 27.8 1.0 O A:LEU144 4.7 23.8 1.0 CG A:LEU126 4.7 29.7 1.0 F1 A:KBI465 4.7 34.9 1.0 F3 A:KBI465 4.7 32.9 1.0 CD A:LYS93 4.9 25.8 1.0 SD A:MET146 4.9 32.1 1.0 N A:VAL145 4.9 24.6 1.0 CG A:MET146 5.0 28.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor


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 JNK3 Complexed with Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F465 b:32.9 occ:1.00 F3 A:KBI465 0.0 32.9 1.0 C17 A:KBI465 1.3 31.8 1.0 C18 A:KBI465 2.4 32.4 1.0 C6 A:KBI465 2.4 31.4 1.0 N5 A:KBI465 2.8 28.4 1.0 N4 A:KBI465 2.9 27.6 1.0 C5 A:KBI465 2.9 28.8 1.0 CB A:ALA91 3.4 27.7 1.0 CG1 A:VAL78 3.5 34.8 1.0 C21 A:KBI465 3.6 32.9 1.0 C19 A:KBI465 3.6 32.3 1.0 CB A:LYS93 3.7 27.9 1.0 C A:ALA91 3.8 26.7 1.0 CG A:MET146 3.8 28.7 1.0 C3 A:KBI465 3.9 28.2 1.0 N3 A:KBI465 3.9 30.2 1.0 O A:ALA91 4.0 24.4 1.0 SD A:MET146 4.0 32.1 1.0 N A:LYS93 4.0 26.8 1.0 N A:ILE92 4.1 26.0 1.0 C20 A:KBI465 4.1 33.4 1.0 CG2 A:VAL78 4.2 33.7 1.0 CA A:ALA91 4.2 27.7 1.0 C A:ILE92 4.3 26.9 1.0 O A:LEU144 4.4 23.8 1.0 CA A:LYS93 4.4 28.1 1.0 C2 A:KBI465 4.4 29.3 1.0 CB A:VAL78 4.5 34.0 1.0 CA A:ILE92 4.5 26.1 1.0 F2 A:KBI465 4.7 29.7 1.0 F1 A:KBI465 4.8 34.9 1.0 CG A:LYS93 4.8 29.3 1.0 C4 A:KBI465 4.8 27.8 1.0 C13 A:KBI465 4.8 30.1 1.0 CD A:LYS93 4.9 25.8 1.0 O A:ILE92 4.9 26.2 1.0

V.Plantevin Krenitsky, L.Nadolny, M.Delgado, L.Ayala, S.S.Clareen, R.Hilgraf, R.Albers, S.Hegde, N.D'sidocky, J.Sapienza, J.Wright, M.Mccarrick, S.Bahmanyar, P.Chamberlain, S.L.Delker, J.Muir, D.Giegel, L.Xu, M.Celeridad, J.Lachowitzer, B.Bennett, M.Moghaddam, O.Khatsenko, J.Katz, R.Fan, A.Bai, Y.Tang, M.A.Shirley, B.Benish, T.Bodine, K.Blease, H.Raymon, B.E.Cathers, Y.Satoh. Discovery of Cc-930, An Orally Active Anti-Fibrotic Jnk Inhibitor. Bioorg.Med.Chem.Lett. V. 22 1433 2012.
ISSN: ISSN 0960-894X
PubMed: 22244937
DOI: 10.1016/J.BMCL.2011.12.027