Fluorine in PDB 6zc3: 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: 6zc3 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)	34.84 / 1.67
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	87.276, 87.276, 57.844, 90, 90, 120
R / Rfree (%)	16.7 / 20.8

The binding sites of Fluorine atom in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling (pdb code 6zc3). 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: 6zc3:
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:F402 b:30.1 occ:1.00 FAF A:JOR402 0.0 30.1 1.0 CAL A:JOR402 1.3 28.3 1.0 CAI A:JOR402 2.4 28.0 1.0 CAG A:JOR402 2.4 28.2 1.0 O A:HOH603 3.3 40.6 1.0 O A:ILE262 3.6 25.1 1.0 CAN A:JOR402 3.6 27.1 1.0 CAH A:JOR402 3.6 27.6 1.0 O A:HOH555 3.7 29.9 1.0 O A:HOH537 3.7 35.1 1.0 CD1 A:LEU319 3.7 24.4 1.0 CG1 A:ILE264 3.8 22.3 1.0 CAM A:JOR402 4.1 28.6 1.0 N A:ILE264 4.2 20.6 1.0 C A:ILE262 4.3 23.8 1.0 CG1 A:ILE262 4.4 23.9 1.0 CD1 A:ILE264 4.4 23.0 1.0 CA A:SER263 4.4 23.7 1.0 CG2 A:ILE264 4.4 23.0 1.0 CB A:ILE264 4.6 21.6 1.0 C A:SER263 4.6 22.0 1.0 CG2 A:VAL316 4.7 28.3 1.0 CB A:LEU319 4.7 23.9 1.0 N A:SER263 4.8 23.6 1.0 CG A:LEU319 4.9 24.3 1.0 CAK A:JOR402 4.9 26.3 1.0 CD1 A:ILE262 4.9 22.9 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:29.7 occ:1.00 FAF B:JOR401 0.0 29.7 1.0 CAL B:JOR401 1.3 26.8 1.0 CAI B:JOR401 2.4 25.3 1.0 CAG B:JOR401 2.4 28.6 1.0 O B:HOH599 3.3 44.8 1.0 CD1 B:LEU319 3.6 24.9 1.0 O B:HOH554 3.6 22.4 1.0 CAN B:JOR401 3.6 24.8 1.0 O B:ILE262 3.6 21.5 1.0 O B:HOH538 3.6 38.5 1.0 CAH B:JOR401 3.6 29.0 1.0 CG1 B:ILE264 3.9 19.0 1.0 CAM B:JOR401 4.1 28.5 1.0 N B:ILE264 4.3 17.5 1.0 CD1 B:ILE264 4.4 20.4 1.0 CG2 B:VAL316 4.4 24.1 1.0 CA B:SER263 4.5 18.1 1.0 CG1 B:ILE262 4.5 20.9 1.0 CG2 B:ILE264 4.5 18.7 1.0 C B:ILE262 4.5 20.3 1.0 CB B:LEU319 4.6 24.6 1.0 CB B:ILE264 4.7 18.3 1.0 C B:SER263 4.7 17.6 1.0 CG B:LEU319 4.7 24.0 1.0 CA B:VAL316 4.8 24.5 1.0 O B:HOH571 4.8 57.5 1.0 CAK B:JOR401 4.9 25.2 1.0 N B:SER263 4.9 18.5 1.0 CB B:VAL316 5.0 24.8 1.0 CG1 B:VAL316 5.0 26.0 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.