Potassium in PDB 5ii2: Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One

The structure of Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One, PDB code: 5ii2 was solved by P.Filippakopoulos, S.Picaud, I.Felletar, F.Von Delft, A.M.Edwards, C.H.Arrowsmith, C.Bountra, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.19 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.520, 58.510, 138.230, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 22.7

The binding sites of Potassium atom in the Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One (pdb code 5ii2). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One, PDB code: 5ii2:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:K801 b:33.5 occ:1.00 O A:ASN739 2.7 20.5 1.0 O A:HOH977 2.8 43.6 1.0 O A:CYS736 2.8 21.1 1.0 O A:THR737 2.9 23.1 1.0 O A:HOH934 3.1 41.8 1.0 C A:THR737 3.7 24.4 1.0 C A:ASN739 3.8 23.5 1.0 C A:CYS736 3.9 21.6 1.0 CA A:THR737 4.0 22.7 1.0 N A:ASN739 4.4 20.5 1.0 CE2 A:TYR746 4.4 23.9 1.0 N A:THR737 4.5 20.9 1.0 CA A:GLU740 4.5 28.5 1.0 N A:GLU740 4.5 24.9 1.0 C A:TYR738 4.6 21.2 1.0 N A:TYR738 4.6 20.8 1.0 OE2 A:GLU740 4.7 63.4 1.0 CA A:ASN739 4.7 22.5 1.0 CD A:PRO741 4.7 33.5 1.0 CD2 A:TYR746 4.8 24.8 1.0

Potassium binding site 2 out of 2 in the Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of the Fifth Bromodomain of Human Polybromo (PB1) in Complex with 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:K801 b:21.2 occ:1.00 O B:ASN739 2.6 24.0 1.0 O B:CYS736 2.7 17.8 1.0 O B:THR737 2.8 17.6 1.0 C B:THR737 3.5 20.9 1.0 C B:ASN739 3.7 21.6 1.0 C B:CYS736 3.9 19.6 1.0 CA B:THR737 4.0 17.8 1.0 CE2 B:TYR746 4.3 21.1 1.0 N B:ASN739 4.3 20.6 1.0 N B:THR737 4.4 19.2 1.0 N B:TYR738 4.5 20.4 1.0 CA B:GLU740 4.5 24.6 1.0 N B:GLU740 4.6 22.2 1.0 C B:TYR738 4.6 22.3 1.0 CD B:PRO741 4.6 25.1 1.0 CA B:ASN739 4.7 20.9 1.0 CD2 B:TYR746 4.7 22.0 1.0 C B:GLU740 5.0 20.4 1.0 N B:PRO741 5.0 20.8 1.0 O B:TYR738 5.0 22.6 1.0

V.Myrianthopoulos, N.Gaboriaud-Kolar, C.Tallant, M.L.Hall, S.Grigoriou, P.M.Brownlee, O.Fedorov, C.Rogers, D.Heidenreich, M.Wanior, N.Drosos, N.Mexia, P.Savitsky, T.Bagratuni, E.Kastritis, E.Terpos, P.Filippakopoulos, S.Muller, A.L.Skaltsounis, J.A.Downs, S.Knapp, E.Mikros. Discovery and Optimization of A Selective Ligand For the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 By the Use of Virtual Screening and Hydration Analysis. J.Med.Chem. V. 59 8787 2016.
ISSN: ISSN 0022-2623
PubMed: 27617704
DOI: 10.1021/ACS.JMEDCHEM.6B00355