Bromine in PDB 3dye: Crystal Structure of AED7-Norepineprhine Complex

The structure of Crystal Structure of AED7-Norepineprhine Complex, PDB code: 3dye was solved by J.F.Andersen, E.Calvo, B.J.Mans, J.M.Ribeiro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.27 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.879, 65.993, 52.764, 90.00, 113.48, 90.00
R / Rfree (%)	18.6 / 23.1

The binding sites of Bromine atom in the Crystal Structure of AED7-Norepineprhine Complex (pdb code 3dye). 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 AED7-Norepineprhine Complex, PDB code: 3dye:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of AED7-Norepineprhine Complex


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 AED7-Norepineprhine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:14.7 occ:1.00 O A:HOH718 3.2 20.4 1.0 NH2 A:ARG147 3.3 17.0 1.0 N A:LYS150 3.3 18.3 1.0 NH1 A:ARG147 3.4 16.8 1.0 N A:TYR274 3.4 18.1 1.0 O A:HOH1021 3.5 32.5 1.0 CA A:LYS149 3.8 18.9 1.0 CZ A:ARG147 3.8 17.3 1.0 CD2 A:LEU10 4.0 17.2 1.0 CB A:LYS149 4.0 19.2 1.0 CA A:ILE273 4.0 18.6 1.0 C A:LYS149 4.1 18.7 1.0 CB A:TYR274 4.2 18.1 1.0 C A:ILE273 4.2 18.5 1.0 O A:GLN272 4.3 18.7 1.0 CA A:LYS150 4.3 18.4 1.0 CG A:LYS149 4.4 20.7 1.0 CA A:TYR274 4.4 18.1 1.0 CG A:TYR274 4.5 18.3 1.0 CD1 A:TYR274 4.6 18.9 1.0 CE A:LYS149 4.6 28.1 1.0 CG2 A:ILE273 4.8 19.0 1.0 N A:ILE273 4.9 18.4 1.0 CG A:LYS150 4.9 19.7 1.0 C A:GLN272 4.9 18.3 1.0 CB A:ILE273 4.9 18.9 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of AED7-Norepineprhine Complex


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 AED7-Norepineprhine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br305 b:4.4 occ:1.00 OG A:SER82 2.8 25.1 1.0 O A:HOH833 3.1 24.3 1.0 CB A:SER82 3.3 23.2 1.0 N A:SER82 3.4 22.2 1.0 CA A:TYR80 3.7 20.8 1.0 C A:TYR80 3.8 20.9 1.0 N A:PRO81 3.9 21.2 1.0 CD A:PRO81 3.9 21.0 1.0 CA A:SER82 3.9 22.7 1.0 CD1 A:TYR80 4.1 19.6 1.0 CB A:TYR80 4.1 20.6 1.0 O A:TYR80 4.4 20.6 1.0 CG A:PRO81 4.4 21.4 1.0 C A:PRO81 4.5 21.8 1.0 CD2 A:LEU138 4.6 23.7 1.0 CG A:TYR80 4.6 20.2 1.0 N A:LEU83 4.6 21.9 1.0 C A:SER82 4.7 22.5 1.0 CA A:PRO81 4.7 21.5 1.0 O A:ALA79 4.7 20.9 1.0 CG A:LEU83 4.7 21.3 1.0 N A:TYR80 5.0 21.0 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of AED7-Norepineprhine Complex


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 AED7-Norepineprhine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br371 b:43.1 occ:1.00 NZ A:LYS33 3.2 29.3 1.0 CE A:LYS33 3.7 28.3 1.0 CG A:PRO41 3.7 25.3 1.0 CG A:MET30 3.8 28.9 1.0 CB A:PRO29 3.9 26.2 1.0 CD A:PRO41 3.9 25.1 1.0 N A:MET30 4.0 26.6 1.0 O A:ASN26 4.2 26.5 1.0 CA A:MET30 4.3 27.5 1.0 C A:PRO29 4.3 26.5 1.0 CB A:ASN26 4.5 27.3 1.0 CB A:MET30 4.6 27.6 1.0 OD1 A:ASN26 4.6 28.7 1.0 CA A:PRO29 4.8 26.2 1.0 CG A:ASN26 4.8 27.8 1.0 O A:PRO29 4.8 26.2 1.0 O A:HOH940 4.8 39.9 1.0 CG A:PRO29 4.9 26.2 1.0 CA A:ASN26 4.9 27.1 1.0 CE A:MET30 4.9 28.9 1.0 N A:PRO41 5.0 25.1 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of AED7-Norepineprhine Complex


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 AED7-Norepineprhine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br526 b:37.7 occ:1.00 O A:HOH1048 3.2 45.5 1.0 NZ A:LYS35 3.4 33.3 1.0 O A:HOH1012 3.7 24.1 1.0 CB A:ALA275 3.8 19.0 1.0 CE A:LYS35 3.9 31.4 1.0 CD2 A:LEU31 4.0 25.9 1.0 CD A:LYS35 4.1 30.1 1.0 CB A:LEU278 4.2 23.1 1.0 CD A:PRO279 4.2 25.0 1.0 CG A:PRO279 4.2 25.6 1.0 CD1 A:LEU31 4.4 25.2 1.0 CG A:LEU31 4.5 26.0 1.0 CD1 A:LEU278 4.6 22.5 1.0 O A:ALA275 4.8 18.3 1.0 N A:PRO279 4.8 25.0 1.0 O A:HOH780 4.9 25.2 1.0 CG A:LEU278 5.0 21.9 1.0 O A:HOH908 5.0 35.0 1.0 O A:HOH1055 5.0 45.4 1.0

E.Calvo, B.J.Mans, J.M.Ribeiro, J.F.Andersen. Multifunctionality and Mechanism of Ligand Binding in A Mosquito Antiinflammatory Protein Proc.Natl.Acad.Sci.Usa V. 106 3728 2009.
ISSN: ISSN 0027-8424
PubMed: 19234127
DOI: 10.1073/PNAS.0813190106