Bromine in PDB 3dy9: Crystal Structure of AED7 Potassium Bromide Soak

The structure of Crystal Structure of AED7 Potassium Bromide Soak, PDB code: 3dy9 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)	38.90 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.757, 66.062, 52.387, 90.00, 113.27, 90.00
R / Rfree (%)	17.5 / 21.8

The binding sites of Bromine atom in the Crystal Structure of AED7 Potassium Bromide Soak (pdb code 3dy9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of AED7 Potassium Bromide Soak, PDB code: 3dy9:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


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 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:17.0 occ:1.00 O A:HOH763 3.1 18.6 1.0 N A:TYR274 3.3 19.3 1.0 NH1 A:ARG147 3.3 18.8 1.0 N A:LYS150 3.4 19.2 1.0 NH2 A:ARG147 3.5 19.0 1.0 O A:HOH1033 3.5 31.2 1.0 CZ A:ARG147 3.9 19.8 1.0 CA A:ILE273 3.9 19.6 1.0 CA A:LYS149 3.9 20.1 1.0 CD2 A:LEU10 4.0 10.9 1.0 CB A:TYR274 4.0 19.4 1.0 C A:ILE273 4.1 19.5 1.0 CB A:LYS149 4.1 20.3 1.0 C A:LYS149 4.2 19.8 1.0 CA A:TYR274 4.2 19.7 1.0 CG A:TYR274 4.3 19.6 1.0 O A:GLN272 4.3 20.6 1.0 CA A:LYS150 4.4 19.2 1.0 CD1 A:TYR274 4.5 20.6 1.0 CE A:LYS149 4.5 30.4 1.0 CG A:LYS149 4.5 21.8 1.0 CG2 A:ILE273 4.7 22.7 1.0 N A:ILE273 4.7 19.3 1.0 CB A:ILE273 4.8 20.0 1.0 CG A:LYS150 4.9 21.2 1.0 C A:GLN272 4.9 19.9 1.0 O A:HOH835 4.9 23.7 1.0 N A:ALA275 5.0 20.5 1.0

Bromine binding site 2 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


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 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br305 b:32.5 occ:1.00 OG A:SER82 2.9 27.6 1.0 O A:HOH866 3.2 32.6 1.0 CB A:SER82 3.4 25.2 1.0 N A:SER82 3.5 22.7 1.0 CA A:TYR80 3.6 21.5 1.0 C A:TYR80 3.7 21.6 1.0 N A:PRO81 3.8 22.0 1.0 CD A:PRO81 3.8 21.9 1.0 CD1 A:TYR80 4.0 20.8 1.0 CA A:SER82 4.0 23.9 1.0 CB A:TYR80 4.1 21.0 1.0 O A:TYR80 4.2 20.9 1.0 CG A:PRO81 4.5 21.8 1.0 C A:PRO81 4.5 21.9 1.0 CG A:TYR80 4.5 21.6 1.0 O A:ALA79 4.6 23.1 1.0 CD2 A:LEU138 4.6 26.2 1.0 N A:LEU83 4.7 22.9 1.0 CA A:PRO81 4.7 22.4 1.0 C A:SER82 4.8 23.4 1.0 CG A:LEU83 4.8 21.5 1.0 N A:TYR80 4.8 22.0 1.0

Bromine binding site 3 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


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 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br306 b:43.3 occ:1.00 O A:HOH889 3.1 39.1 1.0 O A:HOH873 3.1 30.9 1.0 N A:VAL42 3.2 24.4 1.0 CA A:PRO41 3.7 24.0 1.0 CG2 A:VAL42 3.7 24.9 1.0 C A:PRO41 3.9 24.0 1.0 CG A:GLU40 4.0 24.5 1.0 CG1 A:VAL42 4.1 24.0 1.0 CB A:GLU40 4.1 23.6 1.0 CB A:VAL42 4.2 24.4 1.0 CA A:VAL42 4.3 24.6 1.0 CB A:PRO41 4.3 24.6 1.0 CD A:GLU40 4.3 26.6 1.0 OE1 A:GLU40 4.6 28.6 1.0 CA A:GLU40 4.6 24.0 1.0 O A:HOH1102 4.7 30.2 1.0 OE2 A:GLU40 4.8 30.3 1.0 N A:PRO41 4.8 23.9 1.0

Bromine binding site 4 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


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 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br307 b:40.9 occ:1.00 NZ A:LYS33 3.4 35.1 1.0 O A:HOH917 3.5 48.4 1.0 CG A:PRO41 3.7 24.3 1.0 CG A:MET30 3.8 29.9 1.0 CD A:PRO41 3.8 23.9 1.0 CE A:LYS33 4.0 31.8 1.0 CB A:PRO29 4.0 27.4 1.0 N A:MET30 4.2 27.3 1.0 CB A:ASN26 4.2 28.6 1.0 O A:ASN26 4.2 27.8 1.0 OD1 A:ASN26 4.4 31.6 1.0 CA A:MET30 4.5 28.0 1.0 C A:PRO29 4.5 27.4 1.0 O A:HOH1116 4.5 49.6 1.0 CG A:ASN26 4.5 29.2 1.0 CB A:MET30 4.7 28.3 1.0 CE A:MET30 4.7 31.0 1.0 CA A:ASN26 4.7 28.1 1.0 CG A:PRO29 4.8 28.4 1.0 O A:HOH966 4.9 28.9 1.0 CA A:PRO29 4.9 27.3 1.0 O A:PRO29 4.9 26.6 1.0 C A:ASN26 5.0 27.8 1.0

Bromine binding site 5 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of AED7 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br361 b:37.6 occ:1.00 O A:HOH773 2.8 39.4 1.0 O A:HOH1059 3.3 44.1 1.0 NZ A:LYS35 3.7 40.8 1.0 O A:HOH1024 3.7 25.7 1.0 CD2 A:LEU31 3.8 25.6 1.0 CB A:ALA275 3.8 21.1 1.0 CE A:LYS35 3.9 38.1 1.0 CG A:PRO279 4.0 26.2 1.0 CB A:LEU278 4.0 23.4 1.0 CD A:PRO279 4.1 25.8 1.0 CD A:LYS35 4.2 36.4 1.0 CD1 A:LEU31 4.2 24.4 1.0 CG A:LEU31 4.4 25.8 1.0 CD1 A:LEU278 4.5 23.6 1.0 O A:ALA275 4.7 20.3 1.0 N A:PRO279 4.7 25.5 1.0 CG A:LEU278 4.8 23.0 1.0 O A:HOH819 4.8 25.7 1.0

Bromine binding site 6 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of AED7 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br449 b:37.1 occ:1.00 O A:HOH1021 3.4 24.0 1.0 ND2 A:ASN230 3.5 25.9 1.0 CG A:ASN230 4.4 24.0 1.0 OE1 A:GLU226 4.4 28.8 1.0 OD1 A:ASN230 4.4 25.1 1.0 CB A:GLU226 4.5 21.2 1.0 CD A:GLU226 4.6 23.3 1.0 O A:HOH1000 4.7 27.3 1.0 OE2 A:GLU226 4.9 30.9 1.0

Bromine binding site 7 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of AED7 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br450 b:30.8 occ:1.00 O A:HOH980 3.1 36.6 1.0 O A:HOH1127 3.2 29.6 1.0 NZ A:LYS67 3.2 32.0 1.0 O A:HOH1051 3.9 32.4 1.0 CE A:LYS67 4.5 26.7 1.0

Bromine binding site 8 out of 8 in the Crystal Structure of AED7 Potassium Bromide Soak


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of AED7 Potassium Bromide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:Br516 b:48.1 occ:1.00 O A:HOH970 3.2 31.5 1.0 O A:HOH840 3.6 24.0 1.0 CE A:LYS52 3.7 26.0 1.0 CG2 A:VAL56 4.0 19.9 1.0 CA A:CYS53 4.0 21.1 1.0 CB A:VAL56 4.1 19.5 1.0 CG A:LYS52 4.2 22.6 1.0 CD A:LYS52 4.2 24.3 1.0 CG1 A:VAL56 4.3 20.7 1.0 NZ A:LYS52 4.3 29.7 1.0 O A:HOH947 4.3 33.6 1.0 N A:CYS53 4.4 21.0 1.0 O A:HOH734 4.4 17.2 1.0 O A:LYS52 4.6 20.2 1.0 C A:LYS52 4.6 21.1 1.0 CB A:CYS53 4.7 21.3 1.0 O A:HOH736 5.0 34.5 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