Bromine in PDB 2vf3: Aquifex Aeolicus Ispe in Complex with Ligand

All present enzymatic activity of Aquifex Aeolicus Ispe in Complex with Ligand:
2.7.1.148;

The structure of Aquifex Aeolicus Ispe in Complex with Ligand, PDB code: 2vf3 was solved by M.S.Alphey, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	97.13 / 2.2
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	137.318, 137.318, 137.318, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 27.6

The structure of Aquifex Aeolicus Ispe in Complex with Ligand also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Bromine atom in the Aquifex Aeolicus Ispe in Complex with Ligand (pdb code 2vf3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Aquifex Aeolicus Ispe in Complex with Ligand, PDB code: 2vf3:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1274 b:30.6 occ:0.50 NE A:ARG19 3.5 51.9 1.0 N A:GLU180 3.5 45.7 1.0 NH2 A:ARG19 3.6 53.1 1.0 C A:ARG179 3.7 46.5 1.0 CA A:ARG179 3.8 46.8 0.5 CA A:ARG179 3.8 46.7 0.5 CG A:GLU180 3.9 44.5 1.0 CZ A:ARG19 4.0 53.2 1.0 CZ A:PHE183 4.0 40.8 1.0 O A:LEU178 4.1 48.9 1.0 CA A:GLU180 4.2 45.2 1.0 CE2 A:PHE183 4.2 40.4 1.0 O A:ARG179 4.4 46.0 1.0 CD A:ARG19 4.5 49.2 1.0 N A:ARG179 4.6 47.5 1.0 C A:LEU178 4.6 48.4 1.0 CB A:GLU180 4.6 44.9 1.0 CB A:ARG179 4.8 46.8 0.5 CG A:ARG179 4.8 46.1 0.5 CB A:ARG179 4.9 46.4 0.5

Bromine binding site 2 out of 2 in the Aquifex Aeolicus Ispe in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Aquifex Aeolicus Ispe in Complex with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1274 b:32.9 occ:0.75 N B:VAL235 3.4 33.8 1.0 O B:HOH2052 3.4 41.3 1.0 CA B:PHE234 3.6 33.0 1.0 N B:ASN206 3.7 30.6 1.0 CB B:ASN206 3.7 31.4 1.0 O B:HOH2003 3.7 35.3 1.0 CB B:PHE234 3.8 32.2 1.0 CA B:GLU205 3.8 29.6 1.0 C B:GLU205 3.8 29.7 1.0 O B:HOH2053 3.8 41.8 1.0 CD1 B:PHE234 4.0 32.6 1.0 C B:PHE234 4.0 33.9 1.0 CG2 B:ILE204 4.0 27.9 1.0 O B:VAL235 4.1 34.2 1.0 CA B:ASN206 4.3 31.2 1.0 O B:HOH2049 4.3 34.2 1.0 N B:GLU205 4.3 28.7 1.0 CG B:PHE234 4.4 32.6 1.0 CA B:VAL235 4.4 33.7 1.0 CB B:VAL235 4.5 33.6 1.0 O B:GLU205 4.6 29.7 1.0 O B:ILE204 4.6 28.6 1.0 C B:ILE204 4.6 29.1 1.0 CG2 B:VAL235 4.7 32.5 1.0 O B:ASN206 4.7 31.5 1.0 C B:VAL235 4.8 34.3 1.0 N B:PHE234 4.9 34.0 1.0 O B:PRO233 4.9 33.2 1.0 CG B:ASN206 5.0 33.0 1.0 O B:HOH2055 5.0 44.2 1.0 C B:ASN206 5.0 31.8 1.0

A.K.Hirsch, M.S.Alphey, S.Lauw, M.Seet, L.Barandun, W.Eisenreich, F.Rohdich, W.N.Hunter, A.Bacher, F.Diederich. Inhibitors of the Kinase Ispe: Structure-Activity Relationships and Co-Crystal Structure Analysis. Org.Biomol.Chem. V. 6 2719 2008.
ISSN: ISSN 1477-0520
PubMed: 18633530
DOI: 10.1039/B804375B