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

The structure of Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Partially Assembled, PDB code: 8twt 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)	39.64 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.916, 86.089, 101.779, 90, 90, 90
R / Rfree (%)	18.4 / 21.7

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

Iron

(Fe)

3 atoms

The binding sites of Bromine atom in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Partially Assembled (pdb code 8twt). 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 Partially Assembled, PDB code: 8twt:
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 Partially 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 Partially Assembled within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:31.1 occ:1.00 BR1 A:67I301 0.0 31.1 1.0 CZ3 A:67I301 1.9 28.4 1.0 CH2 A:67I301 2.9 26.0 1.0 CE3 A:67I301 2.9 25.4 1.0 CD1 A:PHE44 4.0 23.8 1.0 CZ A:PHE221 4.0 25.7 1.0 CG2 A:ILE41 4.1 24.1 1.0 CZ2 A:67I301 4.1 24.4 1.0 CE2 A:PHE221 4.2 26.8 1.0 CD2 A:67I301 4.3 26.6 1.0 CG A:PHE44 4.3 25.1 1.0 CE1 A:PHE44 4.3 24.1 1.0 CD2 A:LEU217 4.4 23.6 1.0 CD1 A:LEU217 4.4 25.4 1.0 CG1 A:ILE41 4.4 24.3 1.0 CD1 A:ILE41 4.6 25.3 1.0 CD1 A:ILE146 4.6 24.9 1.0 CE1 A:PHE147 4.7 27.0 1.0 CB A:PHE44 4.7 22.9 1.0 CE2 A:67I301 4.7 26.6 1.0 CG2 A:ILE146 4.7 25.7 1.0 CD2 A:PHE44 4.8 23.9 1.0 CZ A:PHE147 4.8 26.0 1.0 CB A:ILE41 4.8 23.6 1.0 CZ A:PHE44 4.8 24.0 1.0 CG A:LEU217 5.0 24.8 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Partially 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 Partially Assembled within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:34.0 occ:1.00 BR2 A:67I301 0.0 34.0 1.0 CZ2 A:67I301 1.9 24.4 1.0 CH2 A:67I301 2.9 26.0 1.0 CE2 A:67I301 2.9 26.6 1.0 OG A:SER214 3.1 29.5 1.0 NE1 A:67I301 3.3 28.6 1.0 CB A:SER214 3.7 28.9 1.0 CB A:ALA142 3.8 26.8 1.0 CD2 A:LEU116 3.9 27.5 1.0 CD1 A:ILE146 3.9 24.9 1.0 SD A:MET139 3.9 46.9 1.0 CZ3 A:67I301 4.1 28.4 1.0 CD2 A:67I301 4.2 26.6 1.0 N A:GLY143 4.3 27.9 1.0 CE A:MET139 4.3 30.6 1.0 CA A:SER214 4.4 29.8 1.0 C A:ALA142 4.4 29.1 1.0 CD1 A:67I301 4.6 26.1 1.0 O A:MET139 4.6 30.3 1.0 CA A:GLY143 4.6 28.0 1.0 CE3 A:67I301 4.7 25.4 1.0 CA A:ALA142 4.8 30.3 1.0 O A:ALA142 4.8 26.0 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Partially 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 Partially Assembled within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:33.9 occ:1.00 BR1 B:67I301 0.0 33.9 1.0 CZ3 B:67I301 1.9 29.5 1.0 CH2 B:67I301 2.9 27.1 1.0 CE3 B:67I301 2.9 28.5 1.0 CG2 B:ILE41 4.0 23.6 1.0 CD1 B:PHE44 4.0 27.2 1.0 CZ2 B:67I301 4.2 29.3 1.0 CG B:PHE44 4.2 27.7 1.0 CZ B:PHE221 4.2 28.0 1.0 CD2 B:67I301 4.2 30.4 1.0 CE2 B:PHE221 4.3 28.7 1.0 CD2 B:LEU217 4.3 28.1 1.0 CE1 B:PHE44 4.4 28.6 1.0 CD1 B:LEU217 4.4 28.4 1.0 CG1 B:ILE41 4.5 27.9 1.0 CE1 B:PHE147 4.6 28.3 1.0 CG2 B:ILE146 4.6 29.4 1.0 CD1 B:ILE41 4.6 28.4 1.0 CB B:PHE44 4.7 26.0 1.0 CZ B:PHE147 4.7 29.6 1.0 CD2 B:PHE44 4.7 27.1 1.0 CE2 B:67I301 4.7 30.1 1.0 CB B:ILE41 4.8 27.5 1.0 CZ B:PHE44 4.8 28.1 1.0 OH B:TYR167 4.9 26.5 1.0 CE2 B:PHE44 5.0 27.2 1.0 CG B:LEU217 5.0 26.8 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound and Cofactor Partially 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 Partially Assembled within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:38.0 occ:1.00 BR2 B:67I301 0.0 38.0 1.0 CZ2 B:67I301 1.9 29.3 1.0 CH2 B:67I301 2.9 27.1 1.0 CE2 B:67I301 2.9 30.1 1.0 OG B:SER214 3.0 30.0 1.0 NE1 B:67I301 3.3 31.9 1.0 CB B:SER214 3.5 30.1 1.0 CB B:ALA142 3.9 28.9 1.0 CD2 B:LEU116 3.9 28.3 1.0 SD B:MET139 3.9 43.6 1.0 CZ3 B:67I301 4.2 29.5 1.0 CD2 B:67I301 4.2 30.4 1.0 CA B:SER214 4.2 31.8 1.0 N B:GLY143 4.3 31.5 1.0 C B:ALA142 4.4 33.5 1.0 CD1 B:67I301 4.6 30.4 1.0 CA B:GLY143 4.7 31.4 1.0 CE B:MET139 4.7 39.2 1.0 O B:MET139 4.7 33.2 1.0 CE3 B:67I301 4.7 28.5 1.0 CG1 B:ILE146 4.7 32.6 1.0 O B:ALA142 4.8 32.3 1.0 CA B:ALA142 4.8 32.3 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.