Bromine in PDB 1doe: The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis

The structure of The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis, PDB code: 1doe was solved by D.L.Gatti, B.A.Palfey, M.S.Lah, B.Entsch, V.Massey, D.P.Ballou, M.L.Ludwig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	71.900, 146.440, 88.250, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / n/a

The binding sites of Bromine atom in the The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis (pdb code 1doe). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis, PDB code: 1doe:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis within 5.0Å range: probe atom residue distance (Å) B Occ A:Br397 b:30.4 occ:0.88 OG1 A:THR103 3.1 28.0 1.0 N A:GLN102 3.3 10.5 1.0 N A:ARG44 3.4 13.8 1.0 NE A:ARG214 3.4 10.2 1.0 N A:THR103 3.5 13.5 1.0 O A:ALA45 3.6 8.3 1.0 CA A:ILE43 3.8 16.3 1.0 NH2 A:ARG214 3.9 12.2 1.0 CA A:GLY101 3.9 9.4 1.0 CG2 A:ILE43 3.9 12.7 1.0 C A:GLY101 3.9 10.5 1.0 CB A:THR103 4.0 15.2 1.0 C A:ILE43 4.1 17.1 1.0 CZ A:ARG214 4.1 14.7 1.0 CA A:GLN102 4.1 12.1 1.0 CB A:GLN102 4.2 8.8 1.0 C A:GLN102 4.3 11.2 1.0 C A:ARG44 4.3 11.8 1.0 CA A:THR103 4.4 14.2 1.0 CD A:ARG214 4.4 11.6 1.0 CA A:ARG44 4.4 10.7 1.0 O A:ARG44 4.4 10.3 1.0 CB A:ILE43 4.5 15.9 1.0 O A:ARG42 4.5 22.0 1.0 CD1 A:ILE43 4.5 9.0 1.0 N A:ALA45 4.6 7.7 1.0 C A:ALA45 4.6 6.5 1.0 O A:GLY101 4.9 11.7 1.0

Bromine binding site 2 out of 2 in the The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of The Mobil Flavin of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis within 5.0Å range: probe atom residue distance (Å) B Occ A:Br398 b:16.4 occ:0.40 O A:HOH509 2.8 13.3 1.0 N A:GLY298 3.0 9.1 1.0 C10 A:FAD395 3.1 13.1 0.2 O A:HOH430 3.1 13.8 0.8 O2 A:FAD395 3.3 9.0 0.8 N1 A:FAD395 3.3 13.7 0.2 CA A:PRO293 3.4 3.4 1.0 N A:LYS297 3.5 8.7 1.0 C4X A:FAD395 3.5 13.8 0.2 N10 A:FAD395 3.5 11.5 0.2 N1 A:FAD395 3.5 3.5 0.8 CA A:GLY298 3.6 11.3 1.0 CG2 A:VAL291 3.7 8.4 1.0 C2 A:FAD395 3.7 3.9 0.8 C1' A:FAD395 3.9 11.0 0.2 O A:HOH502 3.9 9.6 1.0 C A:ALA296 3.9 11.2 1.0 C2 A:FAD395 3.9 14.8 0.2 CA A:ALA296 3.9 9.1 1.0 CB A:PRO293 4.0 4.8 1.0 C9A A:FAD395 4.0 10.9 0.2 O A:PRO292 4.0 7.3 1.0 C A:LYS297 4.1 7.9 1.0 N A:PRO293 4.1 5.1 1.0 N5 A:FAD395 4.1 12.3 0.2 C4 A:FAD395 4.1 14.3 0.2 C5X A:FAD395 4.2 11.3 0.2 N3 A:FAD395 4.2 14.9 0.2 O A:PRO293 4.2 7.4 1.0 C A:PRO293 4.2 5.7 1.0 N A:ALA296 4.2 7.1 1.0 CA A:LYS297 4.3 10.2 1.0 C A:PRO292 4.3 5.2 1.0 O A:VAL291 4.4 6.0 1.0 C10 A:FAD395 4.6 6.8 0.8 O2 A:FAD395 4.6 14.5 0.2 C1' A:FAD395 4.7 10.5 0.8 O A:HOH510 4.7 15.8 1.0 O A:ALA296 4.8 12.9 1.0 N3 A:FAD395 4.8 7.9 0.8 C A:GLY298 4.8 9.8 1.0 C9 A:FAD395 4.9 10.1 0.2 N A:LEU299 4.9 9.5 1.0 CB A:VAL291 4.9 8.7 1.0 C A:VAL291 5.0 5.8 1.0 CD A:PRO293 5.0 4.0 1.0

D.L.Gatti, B.A.Palfey, M.S.Lah, B.Entsch, V.Massey, D.P.Ballou, M.L.Ludwig. The Mobile Flavin of 4-Oh Benzoate Hydroxylase. Science V. 266 110 1994.
ISSN: ISSN 0036-8075
PubMed: 7939628