Bromine in PDB 8tww: Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled

The structure of Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled, PDB code: 8tww was solved by N.Ye, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.98 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.98, 88.131, 102.806, 90, 90, 90
R / Rfree (%)	19.5 / 21.8

The structure of Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled also contains other interesting chemical elements:

Iron

(Fe)

5 atoms

The binding sites of Bromine atom in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled (pdb code 8tww). 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 Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled, PDB code: 8tww:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled


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 Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:33.7 occ:1.00 BR1 A:67I301 0.0 33.7 1.0 CZ3 A:67I301 1.9 31.8 1.0 CH2 A:67I301 2.9 24.7 1.0 CE3 A:67I301 2.9 23.4 1.0 CD1 A:PHE44 4.0 26.2 1.0 CG2 A:ILE41 4.1 22.6 1.0 CZ2 A:67I301 4.2 23.5 1.0 CZ A:PHE221 4.2 27.3 1.0 CD2 A:67I301 4.2 24.7 1.0 CE2 A:PHE221 4.2 25.6 1.0 CG A:PHE44 4.4 25.8 1.0 CE1 A:PHE44 4.4 26.8 1.0 CD2 A:LEU217 4.4 24.5 1.0 CG1 A:ILE41 4.5 23.0 1.0 CD1 A:LEU217 4.5 26.0 1.0 CE1 A:PHE147 4.7 25.1 1.0 CE2 A:67I301 4.7 28.6 1.0 CD1 A:ILE41 4.7 19.0 1.0 CD1 A:ILE146 4.7 24.5 1.0 CB A:PHE44 4.7 22.5 1.0 CG2 A:ILE146 4.8 24.9 1.0 CB A:ILE41 4.8 19.1 1.0 CZ A:PHE147 4.9 27.1 1.0 CD2 A:PHE44 4.9 23.2 1.0 CZ A:PHE44 5.0 25.7 1.0 OH A:TYR167 5.0 22.1 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled


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 Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:37.8 occ:1.00 BR2 A:67I301 0.0 37.8 1.0 CZ2 A:67I301 1.9 23.5 1.0 CH2 A:67I301 2.9 24.7 1.0 CE2 A:67I301 2.9 28.6 1.0 OG A:SER214 3.1 30.3 1.0 NE1 A:67I301 3.3 24.5 1.0 CB A:SER214 3.7 30.0 1.0 CB A:ALA142 3.9 30.5 1.0 CD2 A:LEU116 3.9 27.4 1.0 CD1 A:ILE146 4.0 24.5 1.0 CZ3 A:67I301 4.2 31.8 1.0 CD2 A:67I301 4.2 24.7 1.0 N A:GLY143 4.4 24.9 1.0 SE A:MSE139 4.4 81.9 1.0 CA A:SER214 4.4 25.5 1.0 C A:ALA142 4.5 22.4 1.0 CD1 A:67I301 4.6 27.3 1.0 CE3 A:67I301 4.7 23.4 1.0 CA A:GLY143 4.7 23.3 1.0 O A:MSE139 4.7 25.6 1.0 O A:ALA142 4.8 22.3 1.0 CA A:ALA142 4.8 26.7 1.0 CE A:MSE139 4.9 43.1 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled


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 Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:37.4 occ:1.00 BR1 B:67I301 0.0 37.4 1.0 CZ3 B:67I301 1.9 30.2 1.0 CH2 B:67I301 2.9 25.0 1.0 CE3 B:67I301 2.9 32.2 1.0 CD1 B:PHE44 4.0 26.2 1.0 CG2 B:ILE41 4.1 22.7 1.0 CZ2 B:67I301 4.2 33.1 1.0 CD2 B:67I301 4.2 31.5 1.0 CE1 B:PHE44 4.3 30.1 1.0 CZ B:PHE221 4.3 34.6 1.0 CE2 B:PHE221 4.3 31.6 1.0 CG B:PHE44 4.4 31.0 1.0 CD2 B:LEU217 4.4 32.8 1.0 CE1 B:PHE147 4.6 30.8 1.0 CG1 B:ILE41 4.6 24.4 1.0 CD1 B:LEU217 4.6 27.1 1.0 CD1 B:ILE146 4.7 26.8 1.0 CG2 B:ILE146 4.7 28.6 1.0 CE2 B:67I301 4.7 28.2 1.0 CZ B:PHE147 4.8 30.6 1.0 CD1 B:ILE41 4.8 22.7 1.0 CB B:PHE44 4.8 23.3 1.0 CZ B:PHE44 4.8 30.6 1.0 CB B:ILE41 4.9 22.2 1.0 CD2 B:PHE44 4.9 25.8 1.0 OH B:TYR167 5.0 24.9 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled


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 Nitrile Synthase Aetd with Substrate Bound and Cofactor Fully Assembled within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:41.5 occ:1.00 BR2 B:67I301 0.0 41.5 1.0 CZ2 B:67I301 1.9 33.1 1.0 CH2 B:67I301 2.9 25.0 1.0 CE2 B:67I301 2.9 28.2 1.0 OG B:SER214 3.1 31.0 1.0 NE1 B:67I301 3.3 28.6 1.0 CB B:SER214 3.7 26.9 1.0 CD2 B:LEU116 3.8 28.3 1.0 CB B:ALA142 3.9 25.6 1.0 SE B:MSE139 3.9 64.6 1.0 CE B:MSE139 4.0 45.9 1.0 CD1 B:ILE146 4.1 26.8 1.0 CZ3 B:67I301 4.2 30.2 1.0 CD2 B:67I301 4.2 31.5 1.0 N B:GLY143 4.4 22.9 1.0 CA B:SER214 4.5 25.2 1.0 C B:ALA142 4.5 27.7 1.0 CD1 B:67I301 4.6 27.1 1.0 CE3 B:67I301 4.7 32.2 1.0 O B:MSE139 4.7 22.2 1.0 CA B:GLY143 4.8 25.9 1.0 CA B:ALA142 4.9 27.0 1.0 O B:ALA142 4.9 29.6 1.0

S.Adak, N.Ye, L.A.Calderone, R.J.B.Schafer, A.L.Lukowski, M.-E.Pandelia, C.L.Drennan, B.S.Moore. Oxidative Rearrangement of Tryptophan to Indole Nitrile By A Single Diiron Enzyme To Be Published.