Bromine in PDB 6zc7: 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: 6zc7 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)	34.55 / 1.48
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	85.339, 85.339, 58.9, 90, 90, 120
R / Rfree (%)	15.3 / 18.1

The binding sites of Bromine atom in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling (pdb code 6zc7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling, PDB code: 6zc7:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 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 Bromine with other atoms in the Br 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:Br401 b:21.8 occ:1.00 BR A:V31401 0.0 21.8 1.0 CAQ A:V31401 1.9 15.5 1.0 CAM A:V31401 2.8 14.0 1.0 CAI A:V31401 2.9 15.1 1.0 CD1 A:LEU319 3.6 19.7 1.0 CG1 A:ILE264 3.8 14.2 1.0 O A:HOH572 3.8 25.6 1.0 BR A:V31402 4.0 26.8 1.0 CD1 A:ILE264 4.1 16.4 1.0 O A:ILE262 4.1 14.7 1.0 CAT A:V31401 4.2 13.8 1.0 CAL A:V31401 4.2 15.0 1.0 CG2 A:VAL316 4.2 17.3 1.0 CA A:VAL316 4.3 16.7 1.0 CG2 A:ILE264 4.4 14.2 1.0 CB A:LEU319 4.4 18.9 1.0 N A:ILE264 4.5 13.3 1.0 CG1 A:VAL316 4.5 17.4 1.0 CB A:VAL316 4.5 16.8 1.0 CB A:ILE264 4.6 13.9 1.0 CG A:LEU319 4.7 19.2 1.0 CAS A:V31401 4.7 15.1 1.0 CG1 A:ILE262 4.8 15.0 1.0 CA A:SER263 4.9 13.3 1.0 O A:VAL316 4.9 18.4 1.0 C A:ILE262 4.9 13.0 1.0 C A:SER263 5.0 13.0 1.0

Bromine binding site 2 out of 3 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 Bromine with other atoms in the Br 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 A:Br402 b:26.8 occ:1.00 BR A:V31402 0.0 26.8 1.0 CAQ A:V31402 1.9 20.7 1.0 CAM A:V31402 2.8 19.2 1.0 CAI A:V31402 2.9 21.5 1.0 CAI A:V31401 3.3 15.1 1.0 CAQ A:V31401 3.5 15.5 1.0 CAL A:V31401 3.8 15.0 1.0 CAM A:V31401 4.0 14.0 1.0 BR A:V31401 4.0 21.8 1.0 CAJ A:V31401 4.0 18.0 1.0 CAT A:V31402 4.1 19.2 1.0 CAL A:V31402 4.2 21.6 1.0 CAN A:V31401 4.3 16.1 1.0 CAS A:V31401 4.3 15.1 1.0 CAT A:V31401 4.4 13.8 1.0 CG1 A:VAL316 4.4 17.4 1.0 O A:HOH617 4.6 50.2 1.0 CAR A:V31401 4.6 17.5 1.0 O A:HOH572 4.7 25.6 1.0 CAS A:V31402 4.7 21.4 1.0 NH2 A:ARG320 4.9 17.1 1.0 O A:ILE262 4.9 14.7 1.0 CAG A:V31401 5.0 20.3 1.0 O A:HOH618 5.0 36.5 1.0

Bromine binding site 3 out of 3 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 Bromine with other atoms in the Br 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 B:Br401 b:28.1 occ:1.00 BR B:V31401 0.0 28.1 1.0 CAQ B:V31401 1.9 19.6 1.0 CAM B:V31401 2.8 18.5 1.0 CAI B:V31401 2.9 18.9 1.0 O B:HOH574 3.4 19.7 1.0 CD1 B:LEU319 3.8 17.4 1.0 O B:ILE262 3.8 16.7 1.0 CG1 B:ILE264 3.9 13.3 1.0 O B:HOH552 4.1 35.3 1.0 CAT B:V31401 4.1 18.9 1.0 CG2 B:VAL316 4.2 16.8 1.0 CAL B:V31401 4.2 19.2 1.0 N B:ILE264 4.3 12.1 1.0 O B:HOH610 4.4 61.7 1.0 CD1 B:ILE264 4.4 14.8 1.0 CA B:SER263 4.5 13.9 1.0 CA B:VAL316 4.5 14.8 1.0 CG1 B:VAL316 4.6 17.0 1.0 CB B:LEU319 4.6 15.5 1.0 CB B:VAL316 4.6 15.8 1.0 CG2 B:ILE264 4.7 14.1 1.0 C B:ILE262 4.7 14.3 1.0 CAS B:V31401 4.7 19.5 1.0 CB B:ILE264 4.8 12.6 1.0 C B:SER263 4.8 12.6 1.0 O B:HOH593 4.8 59.4 1.0 CG B:LEU319 4.8 16.2 1.0 CG1 B:ILE262 4.9 15.8 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.