Bromine in PDB 5dav: Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin

The structure of Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin, PDB code: 5dav was solved by M.Groll, A.Braeuer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.050, 120.770, 66.660, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 19.6

The structure of Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin also contains other interesting chemical elements:

Nickel	(Ni)	1 atom
Potassium	(K)	1 atom

The binding sites of Bromine atom in the Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin (pdb code 5dav). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin, PDB code: 5dav:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:24.9 occ:1.00 OG1 A:THR172 3.2 22.5 1.0 O A:HOH557 3.3 26.3 1.0 NH2 A:ARG223 3.4 22.9 1.0 NH1 A:ARG223 3.7 22.4 1.0 CA A:GLY213 3.7 19.9 1.0 CD2 A:LEU225 3.8 25.9 1.0 CZ A:ARG223 4.0 22.7 1.0 CG2 A:THR172 4.1 20.7 1.0 CB A:THR172 4.1 20.7 1.0 C3 A:TRS403 4.1 27.4 1.0 N A:GLY213 4.3 19.4 1.0 CA A:THR172 4.5 20.2 1.0 CE2 A:PHE165 4.6 22.6 1.0 N A:THR172 4.7 19.6 1.0 O A:HOH686 4.7 23.5 1.0 O3 A:TRS403 4.8 27.9 1.0 C A:GLY213 4.9 20.9 1.0 CZ A:PHE165 5.0 22.7 1.0

Bromine binding site 2 out of 2 in the Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Fe(II)/(Alpha)Ketoglutarate-Dependent Dioxygenase Asqj in Complex with 4-Methoxydehydrocyclopeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:25.7 occ:1.00 OG1 A:THR77 3.2 22.8 1.0 O A:HOH634 3.4 27.8 1.0 NE2 A:GLN131 3.5 19.3 1.0 O A:HOH686 3.5 23.5 1.0 OG A:SER74 3.6 34.6 1.0 N A:SER74 3.6 25.4 1.0 ND2 A:ASN128 4.1 29.4 1.0 CD2 A:LEU73 4.1 23.2 1.0 CB A:THR77 4.1 21.7 1.0 CB A:SER74 4.1 29.6 1.0 C22 A:58J402 4.2 25.9 1.0 CG A:GLN131 4.2 19.4 1.0 CA A:LEU73 4.3 23.4 1.0 CG2 A:THR77 4.3 22.1 1.0 CD1 A:LEU124 4.3 21.3 1.0 CD A:GLN131 4.4 19.2 1.0 OD1 A:ASN128 4.4 30.6 1.0 CB A:LEU73 4.5 23.4 1.0 C A:LEU73 4.5 24.1 1.0 CA A:SER74 4.5 26.7 1.0 CG A:ASN128 4.7 29.9 1.0 C13 A:58J402 4.8 23.9 1.0 CG A:LEU73 4.9 23.2 1.0 CE A:MET122 4.9 21.6 1.0 O A:HOH623 5.0 27.1 1.0

A.Brauer, P.Beck, L.Hintermann, M.Groll. Structure of the Dioxygenase Asqj: Mechanistic Insights Into A One-Pot Multistep Quinolone Antibiotic Biosynthesis. Angew.Chem.Int.Ed.Engl. V. 55 422 2016.
ISSN: ESSN 1521-3773
PubMed: 26553478
DOI: 10.1002/ANIE.201507835