Bromine in PDB 6zc4: 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: 6zc4 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)	30.90 / 1.85
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	76.35, 76.35, 72.57, 90, 90, 90
R / Rfree (%)	18.5 / 22.7

The binding sites of Bromine atom in the Small-Molecule Inhibitors of the Pdz Domain of Dishevelled Proteins Interrupt Wnt Signalling (pdb code 6zc4). 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: 6zc4:
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:40.7 occ:0.50 BR A:QEZ401 0.0 40.7 0.5 BR A:QEZ401 1.0 33.4 0.5 CAR A:QEZ401 1.9 32.1 0.5 CAR A:QEZ401 2.7 28.3 0.5 CAJ A:QEZ401 2.8 29.2 0.5 CAF A:QEZ401 2.9 29.5 0.5 CG1 A:ILE264 3.5 38.3 1.0 O A:HOH537 3.5 46.6 1.0 CAF A:QEZ401 3.6 28.0 0.5 CAJ A:QEZ401 3.6 27.7 0.5 CG2 A:ILE264 3.7 34.0 1.0 CD1 A:LEU319 3.7 32.3 1.0 N A:ILE264 4.0 36.6 1.0 O A:ILE262 4.0 36.0 1.0 CB A:ILE264 4.1 35.8 1.0 CAW A:QEZ401 4.2 28.4 0.5 CAI A:QEZ401 4.2 29.2 0.5 CD1 A:ILE264 4.2 39.6 1.0 CA A:SER263 4.4 39.6 1.0 CG2 A:VAL316 4.4 38.7 1.0 C A:SER263 4.4 36.0 1.0 CAL A:QEZ401 4.6 30.5 0.5 CG1 A:ILE262 4.6 30.8 1.0 CA A:VAL316 4.7 32.8 1.0 CA A:ILE264 4.7 36.4 1.0 C A:ILE262 4.7 34.9 1.0 CAV A:QEZ401 4.7 28.9 0.5 CAI A:QEZ401 4.9 27.5 0.5 CD1 A:ILE262 4.9 30.9 1.0 CAW A:QEZ401 4.9 27.4 0.5 CB A:LEU319 4.9 30.5 1.0 CB A:VAL316 4.9 36.3 1.0 CG A:LEU319 4.9 30.2 1.0 N A:SER263 5.0 37.6 1.0 CG1 A:VAL316 5.0 38.5 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:Br401 b:33.4 occ:0.50 BR A:QEZ401 0.0 33.4 0.5 BR A:QEZ401 1.0 40.7 0.5 CAR A:QEZ401 1.3 32.1 0.5 CAR A:QEZ401 1.9 28.3 0.5 CAF A:QEZ401 2.2 29.5 0.5 CAJ A:QEZ401 2.3 29.2 0.5 CAF A:QEZ401 2.9 28.0 0.5 CAJ A:QEZ401 2.9 27.7 0.5 CAI A:QEZ401 3.5 29.2 0.5 CAW A:QEZ401 3.5 28.4 0.5 O A:HOH537 3.7 46.6 1.0 CAL A:QEZ401 3.7 30.5 0.5 O A:ILE262 3.7 36.0 1.0 CAV A:QEZ401 3.9 28.9 0.5 CAI A:QEZ401 4.2 27.5 0.5 CAW A:QEZ401 4.2 27.4 0.5 CD1 A:LEU319 4.3 32.3 1.0 CG1 A:ILE264 4.4 38.3 1.0 CAM A:QEZ401 4.5 32.0 0.5 CAU A:QEZ401 4.5 34.6 0.5 CAT A:QEZ401 4.5 30.2 0.5 CAN A:QEZ401 4.5 30.9 0.5 CAO A:QEZ401 4.5 34.1 0.5 CA A:SER263 4.6 39.6 1.0 C A:ILE262 4.6 34.9 1.0 CG2 A:VAL316 4.6 38.7 1.0 N A:ILE264 4.6 36.6 1.0 CG2 A:ILE264 4.7 34.0 1.0 CAV A:QEZ401 4.7 27.7 0.5 CG1 A:VAL316 4.7 38.5 1.0 CAQ A:QEZ401 4.7 26.5 0.5 CG1 A:ILE262 4.8 30.8 1.0 CA A:VAL316 4.8 32.8 1.0 OAA A:QEZ401 4.9 28.1 0.5 C A:SER263 4.9 36.0 1.0 CB A:VAL316 5.0 36.3 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:43.3 occ:1.00 BR B:QEZ401 0.0 43.3 1.0 CAR B:QEZ401 1.9 39.6 1.0 CAJ B:QEZ401 2.9 36.4 1.0 CAF B:QEZ401 2.9 37.1 1.0 O B:HOH526 3.6 37.0 1.0 O B:HOH551 3.7 56.6 1.0 O B:ILE262 3.8 41.9 1.0 CD1 B:LEU319 3.9 31.9 1.0 CG1 B:ILE264 4.1 46.5 1.0 CAW B:QEZ401 4.2 34.5 1.0 CAI B:QEZ401 4.2 37.6 1.0 N B:ILE264 4.3 42.4 1.0 CG2 B:VAL316 4.4 33.2 1.0 CA B:SER263 4.5 43.9 1.0 CB B:ILE264 4.5 47.1 1.0 C B:ILE262 4.6 42.4 1.0 CA B:VAL316 4.6 30.5 1.0 CG1 B:ILE262 4.7 38.4 1.0 CAV B:QEZ401 4.7 36.9 1.0 CG1 B:VAL316 4.7 34.5 1.0 C B:SER263 4.7 42.9 1.0 CB B:LEU319 4.7 28.8 1.0 CB B:VAL316 4.8 32.2 1.0 CG B:LEU319 5.0 28.9 1.0 N B:SER263 5.0 42.6 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.