Bromine in PDB 1ba3: Firefly Luciferase in Complex with Bromoform

All present enzymatic activity of Firefly Luciferase in Complex with Bromoform:
1.13.12.7;

The structure of Firefly Luciferase in Complex with Bromoform, PDB code: 1ba3 was solved by N.P.Franks, A.Jenkins, E.Conti, W.R.Lieb, P.Brick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.40 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	119.560, 119.560, 95.800, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.9

The binding sites of Bromine atom in the Firefly Luciferase in Complex with Bromoform (pdb code 1ba3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Firefly Luciferase in Complex with Bromoform, PDB code: 1ba3:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the Firefly Luciferase in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Firefly Luciferase in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Br990 b:30.8 occ:0.50 BR2 A:MBR990 0.0 30.8 0.5 C1 A:MBR990 1.9 30.6 0.5 BR3 A:MBR990 3.0 27.1 0.5 BR1 A:MBR990 3.1 32.7 0.5 O A:THR352 3.5 37.0 1.0 CG2 A:THR352 3.8 20.4 1.0 NE A:ARG337 3.8 27.0 1.0 CB A:ARG337 3.8 25.8 1.0 O A:PRO353 4.0 42.9 1.0 CZ A:ARG337 4.0 26.8 1.0 CA A:GLU354 4.1 42.9 1.0 O A:HOH821 4.1 57.1 1.0 NH2 A:ARG337 4.1 27.7 1.0 C A:PRO353 4.2 40.6 1.0 CB A:THR352 4.2 27.9 1.0 N A:GLU354 4.2 40.0 1.0 C A:THR352 4.2 35.9 1.0 OE1 A:GLU354 4.3 48.3 1.0 CA A:ARG337 4.4 29.4 1.0 CG A:ARG337 4.4 27.4 1.0 O A:HOH767 4.5 45.7 1.0 CD A:ARG337 4.5 24.3 1.0 CD A:GLU354 4.7 46.5 1.0 N A:ARG337 4.8 30.2 1.0 NH1 A:ARG337 4.8 27.7 1.0 CB A:GLU354 4.9 43.5 1.0 O A:ILE336 4.9 34.6 1.0 CA A:THR352 4.9 33.2 1.0 N A:PRO353 5.0 37.3 1.0

Bromine binding site 2 out of 6 in the Firefly Luciferase in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Firefly Luciferase in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Br990 b:32.7 occ:0.50 BR1 A:MBR990 0.0 32.7 0.5 C1 A:MBR990 1.9 30.6 0.5 OE1 A:GLU354 3.0 48.3 1.0 BR3 A:MBR990 3.0 27.1 0.5 BR2 A:MBR990 3.1 30.8 0.5 NH1 A:ARG337 3.5 27.7 1.0 CZ A:ARG337 3.6 26.8 1.0 O A:HOH928 3.7 35.0 1.0 CD A:GLU311 3.8 32.5 1.0 CG A:GLU311 3.8 28.3 1.0 CE1 A:HIS310 3.9 35.7 1.0 CB A:GLU311 3.9 25.4 1.0 OE1 A:GLU311 3.9 34.1 1.0 O A:HOH937 3.9 49.6 1.0 NE A:ARG337 4.1 27.0 1.0 CD A:GLU354 4.1 46.5 1.0 NH2 A:ARG337 4.1 27.7 1.0 ND1 A:HIS310 4.2 37.6 1.0 OE2 A:GLU311 4.3 33.6 1.0 CD A:ARG337 4.5 24.3 1.0 CB A:ARG337 4.5 25.8 1.0 OE2 A:GLU354 4.7 43.8 1.0 O A:HOH809 4.9 51.1 1.0 CA A:GLU311 4.9 23.2 1.0 CB A:GLU354 4.9 43.5 1.0

Bromine binding site 3 out of 6 in the Firefly Luciferase in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Firefly Luciferase in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Br990 b:27.1 occ:0.50 BR3 A:MBR990 0.0 27.1 0.5 C1 A:MBR990 1.8 30.6 0.5 BR1 A:MBR990 3.0 32.7 0.5 BR2 A:MBR990 3.0 30.8 0.5 O A:HOH711 3.0 26.1 1.0 O A:HOH767 3.7 45.7 1.0 O A:HIS310 3.9 29.4 1.0 N A:ARG337 4.0 30.2 1.0 CB A:ARG337 4.0 25.8 1.0 CA A:GLU311 4.2 23.2 1.0 CB A:GLU311 4.2 25.4 1.0 CG A:GLU311 4.2 28.3 1.0 C A:ILE336 4.2 32.6 1.0 CA A:ARG337 4.4 29.4 1.0 O A:GLY335 4.5 31.8 1.0 CA A:ILE336 4.5 32.4 1.0 CE1 A:HIS310 4.6 35.7 1.0 O A:ILE336 4.8 34.6 1.0 ND1 A:HIS310 4.8 37.6 1.0 OE1 A:GLU354 4.8 48.3 1.0 C A:HIS310 4.8 26.1 1.0 C A:GLY335 4.9 31.3 1.0 N A:ILE312 4.9 23.9 1.0 N A:ILE336 4.9 30.0 1.0

Bromine binding site 4 out of 6 in the Firefly Luciferase in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Firefly Luciferase in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Br991 b:43.4 occ:0.50 BR2 A:MBR991 0.0 43.4 0.5 C1 A:MBR991 1.9 40.4 0.5 BR1 A:MBR991 3.1 34.9 0.5 BR3 A:MBR991 3.1 37.2 0.5 CA A:GLY315 3.3 36.6 1.0 N A:GLY315 3.5 35.0 1.0 O A:GLY315 3.6 42.8 1.0 C A:GLY315 3.8 39.0 1.0 CG A:ARG337 3.9 27.4 1.0 CD A:ARG337 4.0 24.3 1.0 O A:GLN338 4.2 31.7 1.0 C A:GLN338 4.3 31.3 1.0 CB A:ALA348 4.5 22.5 1.0 CB A:ALA313 4.5 21.1 1.0 N A:GLY339 4.5 32.8 1.0 CG2 A:ILE351 4.5 29.4 1.0 CG1 A:ILE351 4.6 32.1 1.0 O A:ARG337 4.7 34.3 1.0 CA A:GLN338 4.7 33.0 1.0 CD1 A:ILE351 4.7 29.3 1.0 C A:SER314 4.8 29.4 1.0 CA A:GLY339 4.8 33.1 1.0 O A:HOH750 4.9 40.7 1.0 CE1 A:PHE247 4.9 30.4 1.0 N A:SER314 4.9 23.2 1.0 C A:ARG337 4.9 29.0 1.0 N A:GLN338 5.0 31.7 1.0 NE A:ARG337 5.0 27.0 1.0 N A:GLY316 5.0 37.8 1.0

Bromine binding site 5 out of 6 in the Firefly Luciferase in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Firefly Luciferase in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Br991 b:34.9 occ:0.50 BR1 A:MBR991 0.0 34.9 0.5 C1 A:MBR991 1.9 40.4 0.5 BR3 A:MBR991 3.1 37.2 0.5 BR2 A:MBR991 3.1 43.4 0.5 O A:HOH750 3.6 40.7 1.0 NH1 A:ARG218 3.8 21.2 1.0 CA A:GLY315 4.1 36.6 1.0 CB A:ALA348 4.1 22.5 1.0 NH2 A:ARG218 4.1 22.4 1.0 CZ A:ARG218 4.2 19.6 1.0 CG2 A:THR251 4.3 23.9 1.0 CE1 A:PHE247 4.4 30.4 1.0 CD1 A:ILE351 4.5 29.3 1.0 N A:ALA348 4.6 27.9 1.0 C A:GLY315 4.6 39.0 1.0 CD1 A:PHE247 4.7 34.8 1.0 O A:HOH901 4.8 29.9 1.0 CB A:SER347 5.0 29.3 1.0

Bromine binding site 6 out of 6 in the Firefly Luciferase in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Firefly Luciferase in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Br991 b:37.2 occ:0.50 BR3 A:MBR991 0.0 37.2 0.5 C1 A:MBR991 1.9 40.4 0.5 BR1 A:MBR991 3.1 34.9 0.5 BR2 A:MBR991 3.1 43.4 0.5 O A:HOH901 3.5 29.9 1.0 CB A:ALA313 3.9 21.1 1.0 OE2 A:GLU311 3.9 33.6 1.0 O A:HOH750 4.0 40.7 1.0 CE1 A:PHE247 4.1 30.4 1.0 O A:HOH728 4.2 48.6 1.0 CD A:ARG337 4.2 24.3 1.0 CG2 A:THR251 4.3 23.9 1.0 CD2 A:LEU286 4.5 15.8 1.0 CZ A:PHE247 4.7 25.9 1.0 CA A:GLY315 4.8 36.6 1.0 CG A:ARG337 4.9 27.4 1.0 N A:GLY315 4.9 35.0 1.0 NH2 A:ARG218 4.9 22.4 1.0 OH A:TYR255 5.0 21.0 1.0

N.P.Franks, A.Jenkins, E.Conti, W.R.Lieb, P.Brick. Structural Basis For the Inhibition of Firefly Luciferase By A General Anesthetic. Biophys.J. V. 75 2205 1998.
ISSN: ISSN 0006-3495
PubMed: 9788915