Bromine in PDB 8d90: Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions

The structure of Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions, PDB code: 8d90 was solved by V.D.Pham, R.Shi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.80 / 1.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.316, 81.71, 80.576, 90, 98.99, 90
R / Rfree (%)	16.8 / 21.2

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>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions (pdb code 8d90). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 15 binding sites of Bromine where determined in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions, PDB code: 8d90:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with 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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:20.1 occ:1.00 OG A:SER38 3.2 16.1 1.0 N A:GLY98 3.4 13.9 1.0 CB A:SER38 3.6 14.2 1.0 N A:SER38 3.6 13.4 1.0 CA A:GLY98 3.6 14.1 1.0 CB A:ASP37 3.7 13.4 1.0 CB A:ALA147 4.0 13.3 1.0 CG A:ASP37 4.0 14.9 1.0 CA A:SER38 4.2 14.2 1.0 C A:GLY98 4.2 12.8 1.0 OD2 A:ASP37 4.3 16.7 1.0 N A:ALA147 4.4 13.3 1.0 CA A:ALA147 4.5 13.4 1.0 C A:GLY97 4.5 14.0 1.0 CA A:ASP37 4.5 13.2 1.0 N A:ALA99 4.5 11.8 1.0 C A:ASP37 4.5 13.1 1.0 OD1 A:ASP37 4.6 14.7 1.0 O A:HOH547 4.6 10.5 1.0 CD2 A:PHE150 4.8 16.8 1.0 CA A:GLY97 4.8 14.9 1.0 CE2 A:PHE150 4.8 17.8 1.0 O A:ALA99 4.9 11.3 1.0 CB A:ALA146 5.0 15.1 1.0 O A:GLY98 5.0 13.0 1.0

Bromine binding site 2 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with 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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:39.1 occ:1.00 NE2 A:GLN215 3.2 23.3 0.5 O A:HOH715 3.2 38.4 1.0 O A:HOH610 3.3 27.2 1.0 NE2 A:GLN215 3.4 19.7 0.5 NH2 A:ARG246 3.5 31.6 1.0 CG A:GLN211 3.7 17.5 1.0 CB A:GLN211 3.8 16.4 1.0 CG A:GLN215 3.9 19.7 0.5 CA A:GLN211 3.9 14.5 1.0 CG A:GLN215 4.0 21.2 0.5 CD A:GLN215 4.0 23.2 0.5 CD1 A:LEU214 4.1 16.6 1.0 CD A:GLN215 4.1 21.1 0.5 CD2 A:LEU214 4.3 15.3 1.0 CD A:GLN211 4.4 19.8 1.0 NE2 A:GLN211 4.4 16.6 1.0 CG A:LEU214 4.4 15.1 1.0 O A:GLN211 4.4 14.3 1.0 O A:HOH794 4.6 22.8 1.0 C A:GLN211 4.6 13.9 1.0 OG A:SER196 4.7 13.9 1.0 O A:HOH543 4.8 17.9 1.0 CZ A:ARG246 4.8 31.1 1.0 CB A:SER196 5.0 13.2 1.0

Bromine binding site 3 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with 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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:44.6 occ:1.00 OG A:SER220 3.0 21.2 1.0 O A:HOH768 3.1 35.9 1.0 CB A:SER220 3.5 19.6 1.0 CA A:SER220 3.6 18.6 1.0 O A:SER220 4.0 18.4 1.0 CG2 A:ILE223 4.1 25.0 1.0 NE2 A:GLN224 4.2 35.6 1.0 CB A:ILE223 4.3 22.9 1.0 C A:SER220 4.3 19.6 1.0 CD1 A:ILE223 4.4 23.9 1.0 O A:HOH800 4.6 42.4 1.0 N A:SER220 4.7 17.2 1.0 CG A:GLN224 4.8 28.3 1.0 O A:HOH592 4.8 28.7 1.0 O A:ALA219 4.9 19.8 1.0 CG1 A:ILE223 4.9 23.0 1.0

Bromine binding site 4 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with 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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:45.6 occ:1.00 O A:HOH652 3.2 47.7 1.0 O A:HOH544 3.2 26.8 1.0 CA A:ALA200 3.8 15.1 1.0 CG A:GLU286 3.9 22.2 1.0 CB A:GLN268 3.9 45.2 1.0 CB A:ALA203 4.0 15.6 1.0 CB A:ALA200 4.1 17.3 1.0 CB A:GLU286 4.1 19.4 1.0 CG A:GLN268 4.2 48.9 1.0 N A:ALA200 4.5 14.6 1.0 O A:ALA200 4.7 13.9 1.0 CD A:GLU286 4.7 23.2 1.0 C A:ALA200 4.8 15.3 1.0 O A:PRO199 4.9 14.6 1.0 O A:HOH616 4.9 38.0 1.0 C A:PRO199 5.0 14.8 1.0

Bromine binding site 5 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions


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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br406 b:43.2 occ:1.00 NE2 A:GLN159 3.1 45.0 1.0 OG A:SER167 3.2 23.5 1.0 O A:HOH775 3.2 41.5 1.0 CG A:GLN159 3.4 46.6 1.0 NE2 A:GLN163 3.7 34.7 1.0 CD A:GLN159 3.7 46.3 1.0 CB A:SER167 3.9 19.8 1.0 O A:GLN163 3.9 16.1 1.0 CA A:LEU164 3.9 17.6 1.0 CG A:GLN163 4.0 30.0 1.0 C A:GLN163 4.1 18.4 1.0 N A:LEU164 4.1 18.6 1.0 CB A:GLN159 4.1 41.0 1.0 CD A:GLN163 4.2 32.8 1.0 O A:HOH785 4.2 47.8 1.0 O A:HOH659 4.3 40.4 1.0 CD1 A:LEU164 4.4 16.5 1.0 CB A:GLN163 4.6 24.4 1.0 CB A:LEU164 4.7 16.1 1.0 OE1 A:GLN159 4.9 46.1 1.0 C A:LEU164 5.0 15.2 1.0 CA A:GLN163 5.0 22.1 1.0 O A:HOH687 5.0 30.2 1.0

Bromine binding site 6 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions


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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br407 b:27.7 occ:0.50 O A:HOH684 2.7 35.6 1.0 BR A:BR408 2.8 28.6 0.5 N A:GLY102 3.3 13.3 1.0 CA A:GLY102 3.6 15.7 1.0 ND2 A:ASN171 3.7 14.9 1.0 CB A:LYS100 3.8 14.3 1.0 CD A:LYS100 4.1 19.7 1.0 OG A:SER101 4.2 12.6 1.0 N A:SER101 4.4 12.6 1.0 CE A:LYS100 4.4 21.6 1.0 NZ A:LYS100 4.4 23.9 1.0 O A:HOH695 4.4 21.8 1.0 C A:SER101 4.4 12.9 1.0 OD1 A:ASP148 4.5 16.4 1.0 O A:HOH775 4.5 41.5 1.0 C A:GLY102 4.5 15.2 1.0 CG A:LYS100 4.5 17.1 1.0 O A:HOH687 4.6 30.2 1.0 N A:ALA103 4.8 15.9 1.0 CG A:ASP148 4.8 18.6 1.0 C A:LYS100 4.8 12.6 1.0 OD2 A:ASP148 4.8 19.9 1.0 CA A:SER101 4.9 12.4 1.0 CA A:LYS100 4.9 12.9 1.0 CG A:ASN171 4.9 16.2 1.0

Bromine binding site 7 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions


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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br408 b:28.6 occ:0.50 BR A:BR407 2.8 27.7 0.5 N A:ASP104 3.3 17.1 1.0 NZ A:LYS100 3.4 23.9 1.0 CE A:LYS100 3.5 21.6 1.0 O A:HOH695 3.5 21.8 1.0 N A:ALA103 3.6 15.9 1.0 CB A:ASP104 3.9 20.9 1.0 CA A:ASP104 4.0 18.0 1.0 CA A:GLY102 4.0 15.7 1.0 C A:GLY102 4.0 15.2 1.0 CD A:LYS100 4.2 19.7 1.0 CB A:LYS100 4.2 14.3 1.0 C A:ASP104 4.3 17.9 1.0 O A:ASP104 4.3 16.1 1.0 O A:HOH684 4.3 35.6 1.0 C A:ALA103 4.3 16.3 1.0 N A:GLY102 4.4 13.3 1.0 CA A:ALA103 4.4 16.4 1.0 OD2 A:ASP104 4.5 29.8 1.0 CG A:ASP104 4.7 24.4 1.0 CB A:ALA103 4.8 17.4 1.0 CG A:LYS100 4.8 17.1 1.0 O A:GLY102 4.9 16.9 1.0

Bromine binding site 8 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions


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 Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Br409 b:50.8 occ:1.00 NE2 A:GLN137 2.6 27.8 1.0 O A:HOH576 3.0 32.9 1.0 O A:HOH816 3.0 38.7 1.0 CD A:GLN137 3.1 31.5 1.0 OE1 A:GLN137 3.2 34.1 1.0 O A:HOH517 3.2 32.2 1.0 NE2 B:GLN137 3.6 34.2 1.0 CD A:ARG186 3.7 17.9 1.0 O B:HOH510 3.9 22.6 1.0 NE A:ARG186 4.0 18.7 1.0 CB B:ALA27 4.1 18.5 1.0 CZ A:ARG186 4.1 18.1 1.0 NH1 A:ARG186 4.1 20.4 1.0 OE1 B:GLN137 4.4 40.8 1.0 CD B:GLN137 4.4 36.8 1.0 O A:HOH778 4.5 31.7 1.0 CG A:GLN137 4.5 27.3 1.0 CA A:GLN137 4.6 20.7 1.0 CG A:ARG186 4.6 16.9 1.0 O B:HOH751 4.6 36.5 1.0 O A:GLY136 4.7 19.6 1.0 CB A:ALA27 4.8 18.1 1.0 CB A:GLN137 4.9 22.3 1.0 NH2 A:ARG186 4.9 19.2 1.0

Bromine binding site 9 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:24.4 occ:1.00 OG B:SER38 3.2 21.0 1.0 N B:GLY98 3.4 21.3 1.0 N B:SER38 3.6 17.1 1.0 CB B:SER38 3.6 18.4 1.0 CA B:GLY98 3.6 19.7 1.0 CB B:ASP37 3.7 17.4 1.0 CG B:ASP37 4.0 17.8 1.0 CB B:ALA147 4.0 18.5 1.0 CA B:SER38 4.2 17.3 1.0 C B:GLY98 4.3 18.6 1.0 OD2 B:ASP37 4.3 19.6 1.0 N B:ALA147 4.5 17.8 1.0 OD1 B:ASP37 4.5 17.7 1.0 O B:HOH579 4.5 18.7 1.0 CA B:ASP37 4.5 16.9 1.0 C B:GLY97 4.5 20.7 1.0 C B:ASP37 4.5 17.0 1.0 CA B:ALA147 4.6 18.6 1.0 N B:ALA99 4.6 16.7 1.0 CD2 B:PHE150 4.8 21.7 1.0 CA B:GLY97 4.8 20.6 1.0 CB B:ALA146 4.9 17.3 1.0 CE2 B:PHE150 4.9 21.6 1.0 O B:ALA99 4.9 15.7 1.0

Bromine binding site 10 out of 15 in the Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of Choe N147A Mutant in Complex with Bromide Ions within 5.0Å range: probe atom residue distance (Å) B Occ B:Br403 b:40.6 occ:1.00 O B:HOH590 3.2 31.5 1.0 O B:HOH651 3.3 34.0 1.0 NE2 B:GLN215 3.3 35.5 1.0 NH2 B:ARG246 3.4 37.1 1.0 O B:HOH715 3.4 44.4 1.0 CG B:GLN211 3.7 21.5 1.0 CB B:GLN211 3.8 20.4 1.0 CA B:GLN211 4.0 19.9 1.0 CD1 B:LEU214 4.1 20.6 1.0 CG B:GLN215 4.1 30.2 1.0 CD B:GLN215 4.2 36.5 1.0 CD2 B:LEU214 4.3 19.4 1.0 CG B:LEU214 4.4 19.8 1.0 CD B:GLN211 4.5 24.0 1.0 O B:HOH735 4.5 26.1 1.0 O B:GLN211 4.5 18.9 1.0 NE2 B:GLN211 4.5 23.4 1.0 OG B:SER196 4.6 17.0 1.0 CZ B:ARG246 4.7 35.1 1.0 C B:GLN211 4.7 20.9 1.0 O B:HOH551 4.8 24.6 1.0 OD1 B:ASP194 5.0 21.3 1.0 CB B:SER196 5.0 18.0 1.0

V.D.Pham, M.Couture, L.-A.Lortie, M.-E.Picard, S.Charette, R.Levesque, R.Shi. Crystal Structures of Bacterial Acetylcholinesterase Choe Provide Insights Into the Plasticity of Catalytic Ser in Regulating the Active Site Geometry and the Functional State of the Sgnh Hydrolases To Be Published.