Fluorine in PDB 6zbz: 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: 6zbz 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)	34.59 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.837, 70.059, 87.182, 90, 90, 90
R / Rfree (%)	17.5 / 22.3

The binding sites of Fluorine atom in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling (pdb code 6zbz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling, PDB code: 6zbz:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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:28.0 occ:1.00 FAG A:QE5401 0.0 28.0 1.0 CAR A:QE5401 1.3 24.6 1.0 CAM A:QE5401 2.4 21.5 1.0 CAI A:QE5401 2.4 24.5 1.0 O A:ILE262 3.6 18.5 1.0 CAU A:QE5401 3.6 22.0 1.0 CAJ A:QE5401 3.6 25.7 1.0 O A:HOH551 3.7 23.5 1.0 CD1 A:LEU319 3.7 24.0 1.0 CG1 A:ILE264 4.0 19.3 1.0 CAS A:QE5401 4.1 25.9 1.0 CG2 A:ILE264 4.4 19.7 1.0 CD1 A:ILE264 4.4 20.2 1.0 N A:ILE264 4.4 17.3 1.0 CG1 A:ILE262 4.5 18.0 1.0 C A:ILE262 4.5 17.1 1.0 CG2 A:VAL316 4.5 22.6 1.0 CB A:ILE264 4.7 18.8 1.0 CB A:LEU319 4.7 22.3 1.0 CA A:SER263 4.7 17.8 0.5 CA A:SER263 4.7 17.7 0.5 CA A:VAL316 4.9 20.5 1.0 CG A:LEU319 4.9 23.7 1.0 CAO A:QE5401 4.9 21.5 1.0 CD1 A:ILE262 5.0 18.9 1.0

Fluorine binding site 2 out of 4 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:30.6 occ:1.00 FAG B:QE5401 0.0 30.6 1.0 CAR B:QE5401 1.3 28.9 1.0 CAM B:QE5401 2.4 26.9 1.0 CAI B:QE5401 2.4 29.6 1.0 O B:HOH608 3.3 58.4 1.0 CAU B:QE5401 3.6 27.4 1.0 CD1 B:LEU319 3.6 22.6 1.0 CAJ B:QE5401 3.6 29.6 1.0 O B:HOH559 3.7 48.8 1.0 O B:ILE262 3.7 22.0 1.0 O B:HOH564 3.8 25.5 1.0 CAS B:QE5401 4.1 29.4 1.0 CB B:LEU319 4.4 22.9 1.0 CG1 B:ILE264 4.4 19.6 1.0 CG1 B:VAL316 4.5 27.5 1.0 O B:HOH606 4.6 45.9 1.0 CG2 B:VAL316 4.6 24.1 1.0 C B:ILE262 4.6 18.8 1.0 CG B:LEU319 4.7 23.4 1.0 CA B:SER263 4.7 19.1 1.0 CA B:VAL316 4.8 25.2 1.0 N B:ILE264 4.9 18.9 1.0 CB B:VAL316 4.9 25.8 1.0 CG1 B:ILE262 4.9 18.9 1.0 CAO B:QE5401 4.9 25.3 1.0 CD1 B:ILE264 5.0 19.8 1.0

Fluorine binding site 3 out of 4 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 3 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 C:F401 b:35.5 occ:1.00 FAG C:QE5401 0.0 35.5 1.0 CAR C:QE5401 1.3 28.9 1.0 CAM C:QE5401 2.4 26.1 1.0 CAI C:QE5401 2.4 28.8 1.0 CD1 C:LEU319 3.6 26.6 1.0 CAU C:QE5401 3.6 23.8 1.0 CAJ C:QE5401 3.6 27.9 1.0 O C:ILE262 3.7 21.7 1.0 O B:HOH568 3.7 49.9 1.0 O C:HOH574 3.9 51.9 1.0 O C:HOH566 3.9 25.6 1.0 CG1 C:ILE264 4.0 21.5 1.0 CAS C:QE5401 4.1 26.3 1.0 CD1 C:ILE264 4.4 22.8 1.0 CB C:LEU319 4.4 25.3 1.0 CG2 C:VAL316 4.5 27.9 1.0 CG1 C:ILE262 4.5 18.8 1.0 CG2 C:ILE264 4.6 21.3 1.0 C C:ILE262 4.6 18.6 1.0 N C:ILE264 4.6 18.1 1.0 CG C:LEU319 4.6 26.1 1.0 CA C:VAL316 4.7 27.6 1.0 CA C:SER263 4.7 18.6 1.0 CB C:ILE264 4.8 20.0 1.0 CG1 C:VAL316 4.8 28.5 1.0 CAO C:QE5401 4.9 22.9 1.0 CB C:VAL316 4.9 27.4 1.0 C C:SER263 5.0 18.1 1.0

Fluorine binding site 4 out of 4 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 4 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 D:F401 b:50.0 occ:1.00 FAG D:QE5401 0.0 50.0 1.0 CAR D:QE5401 1.3 48.8 1.0 CAI D:QE5401 2.4 48.7 1.0 CAM D:QE5401 2.4 47.8 1.0 O D:HOH529 3.3 29.7 1.0 CD2 D:LEU319 3.4 39.7 1.0 CAJ D:QE5401 3.6 48.8 1.0 CAU D:QE5401 3.6 47.5 1.0 CG1 D:ILE264 3.7 22.3 1.0 O D:ILE262 3.9 30.2 1.0 CAS D:QE5401 4.1 48.5 1.0 CD1 D:ILE264 4.2 23.4 1.0 CG D:LEU319 4.2 38.5 1.0 O D:HOH520 4.2 62.7 1.0 N D:ILE264 4.3 21.0 1.0 O D:HOH535 4.3 54.4 1.0 CB D:LEU319 4.4 37.7 1.0 CG2 D:ILE264 4.5 21.9 1.0 CB D:ILE264 4.6 21.6 1.0 CG2 D:VAL316 4.6 36.0 1.0 CA D:SER263 4.7 24.6 1.0 C D:ILE262 4.8 26.1 1.0 CA D:VAL316 4.8 35.2 1.0 C D:SER263 4.9 22.9 1.0 CAO D:QE5401 4.9 44.1 1.0 CAB D:QE5401 5.0 68.8 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.