Fluorine in PDB 6n0j: The Complex of Ccg-222740 Bound to Pirin

All present enzymatic activity of The Complex of Ccg-222740 Bound to Pirin:
1.13.11.24;

The structure of The Complex of Ccg-222740 Bound to Pirin, PDB code: 6n0j was solved by E.M.Lisabeth, X.Jin, R.Neubig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.86 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.355, 67.538, 107.646, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 20.6

The structure of The Complex of Ccg-222740 Bound to Pirin also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the The Complex of Ccg-222740 Bound to Pirin (pdb code 6n0j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Complex of Ccg-222740 Bound to Pirin, PDB code: 6n0j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Complex of Ccg-222740 Bound to Pirin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Complex of Ccg-222740 Bound to Pirin within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:28.0 occ:1.00 F29 A:K8S302 0.0 28.0 1.0 C28 A:K8S302 1.3 28.2 1.0 F30 A:K8S302 2.1 25.4 1.0 C31 A:K8S302 2.2 27.3 1.0 C27 A:K8S302 2.4 28.9 1.0 NH2 A:ARG26 3.0 23.2 1.0 OD2 A:ASP43 3.0 24.2 1.0 CG A:GLU18 3.2 24.3 1.0 CB A:GLU18 3.2 25.1 1.0 C11 A:K8S302 3.5 31.6 1.0 N13 A:K8S302 3.6 26.8 1.0 CG2 A:VAL24 3.7 22.9 1.0 O A:HOH600 3.7 33.8 1.0 CD A:GLU18 3.8 31.9 1.0 OE1 A:GLU18 4.0 29.5 1.0 C12 A:K8S302 4.0 32.0 1.0 CG A:ASP43 4.1 24.8 1.0 CG1 A:VAL24 4.2 19.9 1.0 CZ A:ARG26 4.3 25.1 1.0 CB A:VAL24 4.3 21.8 1.0 OE2 A:GLU18 4.6 27.6 1.0 CE1 A:PHE53 4.6 21.6 1.0 C14 A:K8S302 4.7 26.3 1.0 CA A:GLU18 4.7 22.8 1.0 C02 A:K8S302 4.8 24.2 1.0 OD1 A:ASP43 4.9 22.7 1.0 CB A:ASP43 4.9 19.1 1.0 NE A:ARG26 5.0 20.5 1.0 O01 A:K8S302 5.0 25.4 1.0

Fluorine binding site 2 out of 2 in the The Complex of Ccg-222740 Bound to Pirin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Complex of Ccg-222740 Bound to Pirin within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:25.4 occ:1.00 F30 A:K8S302 0.0 25.4 1.0 C28 A:K8S302 1.3 28.2 1.0 F29 A:K8S302 2.1 28.0 1.0 C27 A:K8S302 2.4 28.9 1.0 C31 A:K8S302 2.4 27.3 1.0 N13 A:K8S302 2.7 26.8 1.0 C11 A:K8S302 2.9 31.6 1.0 CE1 A:PHE53 3.3 21.6 1.0 C12 A:K8S302 3.3 32.0 1.0 C14 A:K8S302 3.4 26.3 1.0 CD1 A:PHE53 3.4 22.3 1.0 O2 A:EDO303 3.5 41.3 1.0 CB A:GLU18 3.7 25.1 1.0 C16 A:K8S302 3.9 30.8 1.0 O15 A:K8S302 4.1 26.7 1.0 O A:HOH600 4.2 33.8 1.0 CZ A:PHE53 4.3 21.6 1.0 N A:GLY19 4.3 22.7 1.0 C02 A:K8S302 4.4 24.2 1.0 O A:HOH447 4.4 33.8 1.0 CG A:GLU18 4.4 24.3 1.0 C26 A:K8S302 4.4 27.2 1.0 CG A:PHE53 4.5 19.2 1.0 C2 A:EDO303 4.6 32.5 1.0 OD2 A:ASP43 4.6 24.2 1.0 OE1 A:GLU18 4.6 29.5 1.0 C17 A:K8S302 4.7 32.8 1.0 NH2 A:ARG26 4.8 23.2 1.0 C A:GLU18 4.8 25.5 1.0 CG2 A:VAL24 4.8 22.9 1.0 CA A:GLU18 4.9 22.8 1.0 CA A:GLY19 4.9 23.1 1.0 CD A:GLU18 4.9 31.9 1.0 O01 A:K8S302 5.0 25.4 1.0

E.M.Lisabeth, D.Kahl, I.Gopallawa, S.E.Haynes, S.A.Misek, P.L.Campbell, T.S.Dexheimer, D.Khanna, D.A.Fox, X.Jin, B.R.Martin, S.D.Larsen, R.R.Neubig. Identification of Pirin As A Molecular Target of the Ccg-1423/Ccg-203971 Series of Antifibrotic and Antimetastatic Compounds Acs Pharmacol Transl Sci V. 2 92 2019.
ISSN: ISSN 2575-9108