Bromine in PDB 5av4: Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions.

All present enzymatic activity of Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions.:
2.7.11.1;

The structure of Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions., PDB code: 5av4 was solved by T.Yokoyama, M.Mizuguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.58 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.022, 62.053, 88.353, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.8

The binding sites of Bromine atom in the Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions. (pdb code 5av4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions., PDB code: 5av4:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:25.5 occ:0.32 BR A:BR402 2.6 20.6 0.4 O6 A:GEN400 2.6 25.1 0.8 N A:ASP161 3.2 13.1 1.0 O4 A:GEN400 3.4 25.3 0.8 CD1 A:LEU93 3.5 14.9 1.0 CA A:ASP161 3.8 12.3 1.0 C6 A:GEN400 3.8 15.8 0.8 C12 A:GEN400 3.9 13.0 0.8 CB A:ILE160 4.0 13.4 1.0 CG2 A:ILE77 4.2 19.1 1.0 C A:ILE160 4.2 13.1 1.0 CA A:ILE160 4.3 13.3 1.0 NZ A:LYS42 4.4 28.8 1.0 CD2 A:LEU93 4.5 14.5 1.0 CD A:LYS42 4.5 20.4 1.0 C4 A:GEN400 4.5 22.9 0.8 N A:PHE162 4.6 12.9 1.0 CG A:LEU93 4.6 10.9 1.0 CG2 A:ILE160 4.6 14.2 1.0 C5 A:GEN400 4.6 21.9 0.8 C7 A:GEN400 4.7 15.4 0.8 C13 A:GEN400 4.7 15.5 0.8 C11 A:GEN400 4.7 14.8 0.8 C A:ASP161 4.7 12.8 1.0 CB A:ASP161 4.8 15.1 1.0 CG1 A:ILE77 4.8 15.5 1.0 CB A:ILE77 5.0 13.6 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:20.6 occ:0.41 BR A:BR401 2.6 25.5 0.3 OE2 A:GLU64 2.8 29.2 1.0 NZ A:LYS42 3.1 28.8 1.0 N A:PHE162 3.3 12.9 1.0 CA A:ASP161 3.8 12.3 1.0 CD1 A:LEU68 3.9 15.3 1.0 O4 A:GEN400 3.9 25.3 0.8 CD A:GLU64 3.9 20.6 1.0 N A:ASP161 4.1 13.1 1.0 CD A:LYS42 4.1 20.4 1.0 C A:ASP161 4.1 12.8 1.0 CE A:LYS42 4.2 24.4 1.0 CA A:PHE162 4.2 13.2 1.0 CB A:PHE162 4.3 11.9 1.0 CD2 A:LEU91 4.3 17.2 1.0 CD1 A:LEU93 4.4 14.9 1.0 CD2 A:LEU68 4.4 16.0 1.0 CG A:GLU64 4.4 15.3 1.0 O6 A:GEN400 4.5 25.1 0.8 CG A:LEU68 4.6 14.1 1.0 CD1 A:PHE162 4.6 12.5 1.0 C A:PHE162 4.7 12.7 1.0 CD2 A:LEU93 4.8 14.5 1.0 N A:GLY163 4.8 14.5 1.0 OD1 A:ASP161 4.9 19.8 1.0 OE1 A:GLU64 5.0 30.9 1.0 CG A:PHE162 5.0 11.1 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:25.2 occ:0.28 O A:HOH672 2.5 27.8 1.0 NE2 A:GLN267 3.4 24.9 1.0 O A:HOH762 3.5 19.3 1.0 O A:HOH701 3.5 17.8 1.0 CG2 A:ILE266 3.8 14.1 1.0 OG A:SER132 3.8 15.1 1.0 CE1 A:TYR128 3.9 12.6 1.0 CG A:GLN267 4.0 18.3 1.0 CD1 A:TYR128 4.1 15.2 1.0 N A:SER132 4.1 12.9 1.0 CD A:GLN267 4.1 27.3 1.0 CA A:SER132 4.2 13.4 1.0 C A:HIS131 4.3 11.4 1.0 CB A:HIS131 4.4 10.5 1.0 O A:HIS131 4.5 11.3 1.0 CB A:SER132 4.6 13.1 1.0 O A:TYR128 4.7 12.6 1.0 O A:HOH746 4.9 28.6 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of DAPK1-Genistein Complex in the Presence of Bromide Ions. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:23.0 occ:0.26 OE2 A:GLU17 3.5 38.5 1.0 N A:GLU17 3.6 21.0 1.0 CE A:LYS29 3.7 34.8 1.0 CA A:GLY16 3.8 21.8 1.0 NZ A:LYS29 3.9 38.4 1.0 CD A:LYS29 4.1 33.7 1.0 CB A:LYS29 4.2 21.1 1.0 C A:GLY16 4.2 20.3 1.0 CD A:GLU17 4.4 41.0 1.0 CG A:GLU17 4.4 31.1 1.0 CB A:GLU17 4.5 31.4 1.0 CA A:GLU17 4.7 22.9 1.0 N A:GLY16 4.7 20.7 1.0 CG A:LYS29 4.8 30.6 1.0

T.Yokoyama, Y.Kosaka, M.Mizuguchi. Structural Insight Into the Interactions Between Death-Associated Protein Kinase 1 and Natural Flavonoids. J.Med.Chem. V. 58 7400 2015.
ISSN: ISSN 0022-2623
PubMed: 26322379
DOI: 10.1021/ACS.JMEDCHEM.5B00893