Bromine in PDB 1doc: 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: 1doc 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 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	71.680, 146.720, 88.090, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 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 1doc). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 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: 1doc:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 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:28.4 occ:0.81 N A:GLN102 3.3 9.3 1.0 NE A:ARG214 3.4 11.8 1.0 N A:ARG44 3.5 16.8 1.0 N A:THR103 3.6 12.6 1.0 OG1 A:THR103 3.6 24.3 1.0 O A:ALA45 3.6 10.4 1.0 O A:HOH624 3.7 24.2 1.0 CA A:GLY101 3.9 9.9 1.0 CA A:ILE43 3.9 19.4 1.0 CG2 A:ILE43 3.9 18.8 1.0 C A:GLY101 3.9 10.7 1.0 CG2 A:THR103 4.0 19.4 1.0 NH2 A:ARG214 4.0 12.1 1.0 CA A:GLN102 4.1 10.8 1.0 C A:ILE43 4.2 20.6 1.0 CB A:GLN102 4.2 8.9 1.0 CZ A:ARG214 4.2 10.3 1.0 CB A:THR103 4.2 16.3 1.0 C A:ARG44 4.3 9.2 1.0 O A:ARG44 4.3 10.1 1.0 C A:GLN102 4.3 10.8 1.0 CD A:ARG214 4.4 12.4 1.0 O A:ARG42 4.5 20.6 1.0 CB A:ILE43 4.5 19.1 1.0 CD1 A:ILE43 4.5 17.4 1.0 CA A:ARG44 4.5 13.0 1.0 CA A:THR103 4.5 13.7 1.0 C A:ALA45 4.6 9.3 1.0 N A:ALA45 4.7 7.3 1.0 O A:GLY101 4.9 9.9 1.0

Bromine binding site 2 out of 3 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:13.9 occ:0.97 C10 A:FAD395 3.2 7.0 1.0 O A:HOH509 3.2 8.4 1.0 N A:GLY298 3.2 8.8 1.0 N10 A:FAD395 3.4 6.3 1.0 N1 A:FAD395 3.5 9.2 1.0 CA A:PRO293 3.5 10.2 1.0 N A:LYS297 3.5 7.9 1.0 C4X A:FAD395 3.6 7.8 1.0 C1' A:FAD395 3.8 7.7 1.0 C9A A:FAD395 3.8 7.3 1.0 O A:HOH502 3.8 12.3 1.0 CA A:GLY298 3.9 7.5 1.0 CG2 A:VAL291 3.9 11.1 1.0 CA A:ALA296 3.9 8.4 1.0 C5X A:FAD395 4.0 6.9 1.0 N5 A:FAD395 4.1 10.6 1.0 C A:ALA296 4.1 8.5 1.0 O A:PRO293 4.1 8.7 1.0 C2 A:FAD395 4.1 5.8 1.0 N A:PRO293 4.2 11.2 1.0 C A:PRO293 4.2 8.7 1.0 CB A:PRO293 4.2 9.8 1.0 O A:PRO292 4.2 9.8 1.0 N A:ALA296 4.2 9.8 1.0 C A:LYS297 4.2 8.7 1.0 CA A:LYS297 4.4 10.1 1.0 C4 A:FAD395 4.4 9.1 1.0 C A:PRO292 4.5 11.0 1.0 O A:VAL291 4.5 10.1 1.0 N3 A:FAD395 4.5 5.6 1.0 C9 A:FAD395 4.6 9.7 1.0 CG A:PRO293 4.6 10.8 1.0 O2 A:FAD395 4.7 9.8 1.0 C6 A:FAD395 5.0 9.4 1.0 O A:HOH510 5.0 12.2 1.0

Bromine binding site 3 out of 3 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 3 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:Br519 b:18.0 occ:0.60 O A:HOH520 3.1 25.3 1.0 O A:HOH518 3.2 12.9 1.0 N A:LEU388 3.2 19.8 1.0 NZ A:LYS297 3.4 27.4 1.0 NH2 A:ARG335 3.5 21.6 1.0 CZ A:ARG335 3.7 20.9 1.0 CB A:LEU388 3.7 23.8 1.0 CA A:GLY387 4.0 12.6 1.0 CA A:LEU388 4.1 23.8 1.0 NE A:ARG335 4.1 18.1 1.0 C A:GLY387 4.1 16.1 1.0 NH1 A:ARG335 4.2 21.8 1.0 CB A:ALA339 4.2 6.9 1.0 CD2 A:LEU388 4.4 23.0 1.0 O A:LEU388 4.4 26.0 1.0 CD A:LYS297 4.4 16.5 1.0 CG A:ARG335 4.5 11.1 1.0 CE A:LYS297 4.6 21.2 1.0 CG A:LEU388 4.6 27.0 1.0 O A:ASN384 4.7 12.1 1.0 C A:LEU388 4.7 28.6 1.0 CA A:ALA339 4.7 5.9 1.0 OE1 A:GLU49 4.8 14.5 1.0 CD A:ARG335 4.9 15.7 1.0 N A:ALA339 4.9 7.5 1.0 O A:ARG335 5.0 11.7 1.0 OE2 A:GLU49 5.0 21.1 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