Bromine in PDB 8twn: Crystal Structure of Nitrile Synthase Aetd with Substrate Bound

The structure of Crystal Structure of Nitrile Synthase Aetd with Substrate Bound, PDB code: 8twn 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)	47.25 / 2.08
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.554, 101.554, 129.094, 90, 90, 120
R / Rfree (%)	18.3 / 21.3

The binding sites of Bromine atom in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound (pdb code 8twn). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound, PDB code: 8twn:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:48.5 occ:1.00 BR1 A:67I301 0.0 48.5 1.0 CZ3 A:67I301 1.9 38.8 1.0 CH2 A:67I301 2.9 31.0 1.0 CE3 A:67I301 2.9 33.5 1.0 CD2 A:PHE44 3.9 36.8 1.0 CG2 A:ILE41 4.1 29.2 1.0 CZ2 A:67I301 4.2 43.6 1.0 CD2 A:67I301 4.3 35.4 1.0 CG A:PHE44 4.3 36.0 1.0 CE2 A:PHE44 4.3 37.8 1.0 CG1 A:ILE41 4.4 39.1 1.0 CZ A:PHE221 4.4 44.3 1.0 CE2 A:PHE221 4.5 42.5 1.0 CE2 A:PHE147 4.5 39.4 1.0 CZ A:PHE147 4.5 42.5 1.0 CD2 A:LEU217 4.5 36.7 1.0 CD1 A:LEU217 4.6 39.1 1.0 CB A:PHE44 4.7 30.5 1.0 CD1 A:ILE146 4.7 41.9 1.0 CE2 A:67I301 4.7 39.5 1.0 CD1 A:ILE41 4.7 39.4 1.0 CG2 A:ILE146 4.8 32.8 1.0 CB A:ILE41 4.8 35.1 1.0 CD1 A:PHE44 4.9 31.7 1.0 CZ A:PHE44 4.9 37.1 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Nitrile Synthase Aetd with Substrate Bound


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:61.5 occ:1.00 BR2 A:67I301 0.0 61.5 1.0 CZ2 A:67I301 1.9 43.6 1.0 CE2 A:67I301 2.9 39.5 1.0 CH2 A:67I301 2.9 31.0 1.0 OG A:SER214 3.1 49.7 1.0 NE1 A:67I301 3.3 42.8 1.0 CE A:MSE139 3.4 40.0 1.0 CB A:SER214 3.7 44.2 1.0 CB A:ALA142 3.7 38.6 1.0 CD2 A:LEU116 3.8 42.3 1.0 CD1 A:ILE146 3.9 41.9 1.0 CD2 A:67I301 4.2 35.4 1.0 CZ3 A:67I301 4.2 38.8 1.0 N A:GLY143 4.3 41.4 1.0 C A:ALA142 4.4 40.5 1.0 CA A:SER214 4.4 40.7 1.0 CD1 A:67I301 4.6 37.3 1.0 CA A:GLY143 4.6 33.5 1.0 O A:MSE139 4.7 40.4 1.0 CA A:ALA142 4.7 43.3 1.0 CE3 A:67I301 4.7 33.5 1.0 SE A:MSE139 4.8 104.7 1.0 O A:ALA142 4.9 41.5 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.