Bromine in PDB 6bjo: PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124.

The structure of PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124., PDB code: 6bjo was solved by D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.01 / 1.75
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	54.011, 54.011, 77.873, 90.00, 90.00, 120.00
R / Rfree (%)	13.9 / 15.7

The binding sites of Bromine atom in the PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124. (pdb code 6bjo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124., PDB code: 6bjo:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:47.9 occ:1.00 BR1 A:DUY201 0.0 47.9 1.0 C25 A:DUY201 2.0 38.2 1.0 C26 A:DUY201 2.8 36.9 1.0 C24 A:DUY201 2.9 36.6 1.0 CB A:ALA87 4.0 15.2 1.0 C27 A:DUY201 4.1 32.9 1.0 CE2 A:DUY201 4.2 30.5 1.0 CB A:LYS83 4.2 34.4 1.0 O A:LYS83 4.2 28.7 1.0 CG1 A:ILE37 4.3 18.6 1.0 C A:LYS83 4.5 31.6 1.0 CD2 A:DUY201 4.7 29.3 1.0 O A:HOH301 4.7 54.1 1.0 CD1 A:ILE37 4.8 19.4 1.0 N A:VAL84 4.8 24.0 1.0 CD A:LYS83 4.8 32.4 1.0 NZ A:LYS83 4.9 39.9 1.0 CA A:VAL84 4.9 26.0 1.0 C18 A:DUY201 4.9 31.0 1.0

Bromine binding site 2 out of 2 in the PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of PICK1 Pdz Domain in Complex with the Small Molecule Inhibitor BIO124. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:50.0 occ:1.00 BR1 B:DUY201 0.0 50.0 1.0 C25 B:DUY201 1.9 33.2 1.0 C26 B:DUY201 2.7 35.1 1.0 C24 B:DUY201 2.8 35.6 1.0 CG B:LYS83 3.6 27.9 1.0 CD B:LYS83 4.0 30.4 1.0 CE2 B:DUY201 4.0 36.6 1.0 CB B:ALA87 4.1 25.6 1.0 C27 B:DUY201 4.1 36.2 1.0 CE B:LYS83 4.2 28.1 1.0 O B:LYS83 4.4 24.4 1.0 CG1 B:ILE37 4.4 13.8 1.0 NZ B:LYS83 4.5 31.0 1.0 CD2 B:DUY201 4.6 32.7 1.0 C B:LYS83 4.6 22.6 1.0 CD1 B:ILE37 4.7 16.6 1.0 CB B:LYS83 4.8 25.2 1.0 CG2 B:VAL84 4.8 22.6 1.0 N B:VAL84 4.9 22.8 1.0 CA B:VAL84 4.9 24.0 1.0 C18 B:DUY201 4.9 25.5 1.0

D.J.Marcotte, J.C.Hus, C.C.Banos, C.Wildes, R.Arduini, C.Bergeron, C.A.Hession, D.P.Baker, E.Lin, K.M.Guckian, A.W.Dunah, L.F.Silvian. Lock and Chop: A Novel Method For the Generation of A PICK1 Pdz Domain and Piperidine-Based Inhibitor Co-Crystal Structure. Protein Sci. V. 27 672 2018.
ISSN: ESSN 1469-896X
PubMed: 29280296
DOI: 10.1002/PRO.3361