Fluorine in PDB 6n0k: The Complex of Ccg-257081 Bound to Pirin

All present enzymatic activity of The Complex of Ccg-257081 Bound to Pirin:
1.13.11.24;

The structure of The Complex of Ccg-257081 Bound to Pirin, PDB code: 6n0k 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)	35.75 / 1.46
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.253, 67.101, 107.261, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.9

The structure of The Complex of Ccg-257081 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-257081 Bound to Pirin (pdb code 6n0k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Complex of Ccg-257081 Bound to Pirin, PDB code: 6n0k:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Complex of Ccg-257081 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-257081 Bound to Pirin within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:31.5 occ:1.00 F19 A:K8M302 0.0 31.5 1.0 C18 A:K8M302 1.4 25.8 1.0 C17 A:K8M302 2.3 24.9 1.0 C20 A:K8M302 2.4 24.3 1.0 O A:HOH793 3.3 32.8 1.0 O A:HOH773 3.4 39.7 1.0 CB A:HIS56 3.5 13.8 1.0 C16 A:K8M302 3.6 22.5 1.0 C21 A:K8M302 3.7 22.5 1.0 CG A:HIS56 3.9 14.0 1.0 O A:HOH771 4.0 29.1 1.0 O A:HOH802 4.0 39.8 1.0 CG A:PRO255 4.0 17.7 1.0 C28 A:K8M302 4.1 22.2 1.0 CD2 A:HIS56 4.2 15.3 1.0 CB A:PRO255 4.3 18.4 1.0 CD A:PRO255 4.5 22.4 1.0 O A:HOH543 4.7 28.1 1.0 C14 A:K8M302 4.8 21.9 1.0 CA A:HIS56 4.8 13.2 1.0 ND1 A:HIS56 4.9 13.2 1.0 O A:PRO57 4.9 13.5 1.0 C22 A:K8M302 4.9 26.1 1.0

Fluorine binding site 2 out of 3 in the The Complex of Ccg-257081 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-257081 Bound to Pirin within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:22.0 occ:1.00 F31 A:K8M302 0.0 22.0 1.0 C30 A:K8M302 1.4 23.7 1.0 F32 A:K8M302 2.2 22.8 1.0 C33 A:K8M302 2.3 22.0 1.0 C29 A:K8M302 2.4 24.9 1.0 N13 A:K8M302 2.7 22.3 1.0 CE1 A:PHE53 3.1 15.9 1.0 C12 A:K8M302 3.1 28.8 1.0 C11 A:K8M302 3.2 28.4 1.0 CD1 A:PHE53 3.3 14.9 1.0 C14 A:K8M302 3.5 21.9 1.0 CB A:GLU18 3.7 18.6 1.0 O A:HOH634 4.0 30.0 1.0 C16 A:K8M302 4.1 22.5 1.0 CZ A:PHE53 4.1 14.5 1.0 O15 A:K8M302 4.2 22.9 1.0 N A:GLY19 4.2 16.9 1.0 CG A:PHE53 4.4 13.3 1.0 O A:HOH756 4.4 32.4 1.0 CG A:GLU18 4.4 16.9 1.0 O A:HOH509 4.5 27.8 1.0 C02 A:K8M302 4.5 17.8 1.0 C28 A:K8M302 4.6 22.2 1.0 OE1 A:GLU18 4.7 24.2 1.0 OD2 A:ASP43 4.7 17.1 1.0 C A:GLU18 4.7 17.9 1.0 CA A:GLY19 4.8 14.8 1.0 CA A:GLU18 4.8 16.6 1.0 CG2 A:VAL24 4.8 15.9 1.0 NH2 A:ARG26 4.8 17.5 1.0 C17 A:K8M302 4.9 24.9 1.0 CD A:GLU18 5.0 24.5 1.0

Fluorine binding site 3 out of 3 in the The Complex of Ccg-257081 Bound to Pirin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Complex of Ccg-257081 Bound to Pirin within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:22.8 occ:1.00 F32 A:K8M302 0.0 22.8 1.0 C30 A:K8M302 1.4 23.7 1.0 F31 A:K8M302 2.2 22.0 1.0 C33 A:K8M302 2.3 22.0 1.0 C29 A:K8M302 2.4 24.9 1.0 NH2 A:ARG26 3.0 17.5 1.0 OD2 A:ASP43 3.1 17.1 1.0 CG A:GLU18 3.1 16.9 1.0 CB A:GLU18 3.2 18.6 1.0 O A:HOH634 3.4 30.0 1.0 C11 A:K8M302 3.5 28.4 1.0 N13 A:K8M302 3.6 22.3 1.0 CG2 A:VAL24 3.6 15.9 1.0 CD A:GLU18 3.7 24.5 1.0 OE1 A:GLU18 4.0 24.2 1.0 CG1 A:VAL24 4.0 16.0 1.0 C12 A:K8M302 4.1 28.8 1.0 CG A:ASP43 4.1 16.2 1.0 CB A:VAL24 4.2 15.9 1.0 CZ A:ARG26 4.3 17.8 1.0 OE2 A:GLU18 4.5 23.3 1.0 CE1 A:PHE53 4.6 15.9 1.0 CA A:GLU18 4.7 16.6 1.0 C14 A:K8M302 4.8 21.9 1.0 OD1 A:ASP43 4.8 16.4 1.0 C02 A:K8M302 4.8 17.8 1.0 CB A:ASP43 4.9 12.9 1.0 NE A:ARG26 4.9 15.2 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