Fluorine in PDB 6zbq: Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling

The structure of Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling, PDB code: 6zbq was solved by Y.Roske, U.Heinemann, H.Oschkinat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.88 / 1.43
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	76.334, 76.334, 72.434, 90, 90, 90
R / Rfree (%)	13 / 17.5

The binding sites of Fluorine atom in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling (pdb code 6zbq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling, PDB code: 6zbq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.6 occ:1.00 FAE A:QE2401 0.0 22.6 1.0 CAR A:QE2401 1.4 19.2 1.0 CAF A:QE2401 2.4 17.0 1.0 CAJ A:QE2401 2.4 15.7 1.0 O A:HOH577 3.2 33.2 1.0 CAW A:QE2401 3.6 14.9 1.0 CAI A:QE2401 3.6 17.2 1.0 O A:HOH563 3.7 30.7 1.0 CD1 A:LEU319 3.7 17.4 1.0 O A:ILE262 3.8 19.2 1.0 CG1 A:ILE264 4.0 22.6 1.0 CAV A:QE2401 4.1 16.0 1.0 CG2 A:ILE264 4.3 21.1 1.0 CG1 A:ILE262 4.3 17.1 1.0 CD1 A:ILE264 4.4 29.6 1.0 N A:ILE264 4.4 19.1 1.0 CB A:LEU319 4.5 13.7 1.0 C A:ILE262 4.5 17.4 1.0 CG2 A:VAL316 4.6 22.4 1.0 CA A:SER263 4.6 19.9 1.0 CB A:ILE264 4.6 18.9 1.0 CA A:VAL316 4.7 17.0 1.0 CD1 A:ILE262 4.8 16.4 1.0 CG A:LEU319 4.8 15.6 1.0 C A:SER263 4.8 17.7 1.0 CAQ A:QE2401 4.8 16.3 1.0 OAD A:QE2401 5.0 15.6 1.0 N A:SER263 5.0 18.3 1.0

Fluorine binding site 2 out of 2 in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:31.3 occ:1.00 FAE B:QE2401 0.0 31.3 1.0 CAR B:QE2401 1.3 24.9 1.0 CAF B:QE2401 2.4 26.1 1.0 CAJ B:QE2401 2.4 20.9 1.0 O B:HOH574 3.4 46.5 1.0 O B:ILE262 3.6 31.1 1.0 CD1 B:LEU319 3.6 18.9 1.0 CAI B:QE2401 3.6 24.8 1.0 CAW B:QE2401 3.6 19.3 1.0 O B:HOH565 3.8 29.1 1.0 O B:HOH613 3.9 51.2 1.0 CG1 B:ILE264 4.0 27.5 1.0 CAV B:QE2401 4.2 30.2 1.0 CG1 B:ILE262 4.3 23.0 1.0 CG2 B:ILE264 4.4 26.6 1.0 C B:ILE262 4.4 27.7 1.0 CD1 B:ILE264 4.4 27.1 1.0 N B:ILE264 4.4 24.7 1.0 CB B:LEU319 4.5 15.5 1.0 CG2 B:VAL316 4.6 18.1 1.0 CA B:SER263 4.6 26.9 1.0 CG B:LEU319 4.7 15.6 1.0 CB B:ILE264 4.7 25.9 1.0 CA B:VAL316 4.8 16.1 1.0 C B:SER263 4.8 28.5 1.0 CAQ B:QE2401 4.8 21.8 1.0 N B:SER263 4.9 25.6 1.0 CD1 B:ILE262 4.9 23.6 1.0 CG1 B:VAL316 4.9 20.0 1.0 O B:HOH539 4.9 44.8 1.0 OAD B:QE2401 5.0 25.3 1.0

Y.Roske, U.Heinemann, H.Oschkinat, N.Kamdem, D.Kovalskyy, M.O.Platonov, O.M.Balinskyi, A.Kreuchwig, J.Saupe, L.Fang, A.Diehl, P.Schmieder, G.Krause, J.Rademann, W.Birchmeier. Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling To Be Published.