Bromine in PDB 4dnf: Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate

The structure of Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate, PDB code: 4dnf was solved by C.D.Bahl, D.R.Madden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.54 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	168.147, 83.959, 89.536, 90.00, 100.31, 90.00
R / Rfree (%)	18.9 / 22.4

The binding sites of Bromine atom in the Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate (pdb code 4dnf). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate, PDB code: 4dnf:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:39.3 occ:0.63 BR6 A:EBH401 0.0 39.3 0.6 C05 A:EBH401 1.9 21.6 0.6 C03 A:EBH401 2.9 23.4 0.6 O04 A:EBH401 3.4 22.4 0.6 C02 A:EBH401 3.4 22.0 0.6 OD2 A:ASP129 3.9 15.8 1.0 CE1 A:PHE178 4.0 12.3 1.0 CZ A:PHE178 4.1 8.9 1.0 CD A:PRO155 4.2 11.2 1.0 CE1 A:HIS177 4.3 5.4 1.0 CG1 A:VAL175 4.3 14.5 1.0 NE2 A:HIS177 4.4 5.8 1.0 CB A:ALA154 4.5 15.0 1.0 CA A:ALA154 4.5 11.2 1.0 O A:GLN153 4.6 8.2 1.0 CE1 A:HIS297 4.6 10.3 1.0 O A:HOH563 5.0 15.3 1.0 SD A:MET272 5.0 26.6 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:35.8 occ:0.72 BR6 B:EBH401 0.0 35.8 0.7 C05 B:EBH401 1.9 19.1 0.7 C03 B:EBH401 2.9 17.3 0.7 O04 B:EBH401 3.3 14.8 0.7 C02 B:EBH401 3.4 16.7 0.7 CE1 B:PHE178 4.0 8.9 1.0 OD2 B:ASP129 4.1 17.2 1.0 CE1 B:HIS177 4.1 10.9 1.0 CZ B:PHE178 4.2 7.1 1.0 CG1 B:VAL175 4.2 17.9 1.0 NE2 B:HIS177 4.2 10.7 1.0 CE1 B:HIS297 4.4 11.0 1.0 CD B:PRO155 4.6 10.7 1.0 O B:HOH604 4.6 24.1 1.0 CB B:ALA154 4.7 9.3 1.0 O B:GLN153 4.7 7.6 1.0 CA B:ALA154 4.8 5.3 1.0 ND1 B:HIS297 4.8 14.6 1.0 SD B:MET272 5.0 29.0 1.0 O B:LEU174 5.0 13.0 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ C:Br401 b:48.4 occ:0.68 BR6 C:EBH401 0.0 48.4 0.7 C05 C:EBH401 1.9 21.7 0.7 C03 C:EBH401 2.9 24.3 0.7 O04 C:EBH401 3.3 23.8 0.7 C02 C:EBH401 3.4 22.6 0.7 OD2 C:ASP129 3.9 17.2 1.0 CE1 C:PHE178 4.0 11.0 1.0 CZ C:PHE178 4.1 10.4 1.0 CD C:PRO155 4.2 12.7 1.0 CG1 C:VAL175 4.3 15.3 1.0 CE1 C:HIS177 4.3 5.0 1.0 CB C:ALA154 4.4 14.0 1.0 CA C:ALA154 4.4 10.0 1.0 NE2 C:HIS177 4.5 5.8 1.0 CE1 C:HIS297 4.5 8.2 1.0 O C:GLN153 4.5 9.3 1.0 SD C:MET272 4.9 28.0 1.0 ND1 C:HIS297 5.0 9.8 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the Cftr Inhibitory Factor Cif with the E153Q Mutation Adducted with the Epibromohydrin Hydrolysis Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ D:Br401 b:34.0 occ:0.70 BR6 D:EBH401 0.0 34.0 0.7 C05 D:EBH401 1.9 20.9 0.7 C03 D:EBH401 2.9 18.3 0.7 O04 D:EBH401 3.3 15.3 0.7 C02 D:EBH401 3.4 18.2 0.7 OD2 D:ASP129 3.9 19.3 1.0 CE1 D:PHE178 4.0 13.4 1.0 CZ D:PHE178 4.1 9.8 1.0 CE1 D:HIS177 4.2 8.9 1.0 NE2 D:HIS177 4.3 7.1 1.0 CE1 D:HIS297 4.3 14.2 1.0 CG1 D:VAL175 4.3 19.1 1.0 O D:HOH589 4.6 19.8 1.0 CD D:PRO155 4.6 14.3 1.0 CB D:ALA154 4.7 7.5 1.0 O D:GLN153 4.7 7.7 1.0 CA D:ALA154 4.7 7.4 1.0 ND1 D:HIS297 4.8 13.3 1.0

C.D.Bahl, K.L.Hvorecny, C.Morisseau, S.A.Gerber, D.R.Madden. Visualizing the Mechanism of Epoxide Hydrolysis By the Bacterial Virulence Enzyme Cif. Biochemistry V. 55 788 2016.
ISSN: ISSN 0006-2960
PubMed: 26752215
DOI: 10.1021/ACS.BIOCHEM.5B01229