Fluorine in PDB 3d71: Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site

The structure of Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site, PDB code: 3d71 was solved by K.J.Newberry, J.L.Huffman, R.G.Brennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.17 / 2.80
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	105.480, 105.480, 147.330, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 24.8

The structure of Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site (pdb code 3d71). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site, PDB code: 3d71:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:0.0 occ:1.00 F1 A:ETF901 0.0 0.0 1.0 C1 A:ETF901 1.3 0.9 1.0 F2 A:ETF901 2.2 0.8 1.0 F3 A:ETF901 2.2 0.2 1.0 C2 A:ETF901 2.3 0.7 1.0 NZ A:LYS235 3.1 62.7 1.0 O A:ETF901 3.5 0.1 1.0 CE A:LYS235 3.7 60.1 1.0 OD1 A:ASN232 4.7 52.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:0.8 occ:1.00 F2 A:ETF901 0.0 0.8 1.0 C1 A:ETF901 1.3 0.9 1.0 F1 A:ETF901 2.2 0.0 1.0 F3 A:ETF901 2.2 0.2 1.0 C2 A:ETF901 2.3 0.7 1.0 O A:ETF901 2.7 0.1 1.0 OD1 A:ASN232 2.7 52.0 1.0 NZ A:LYS235 3.0 62.7 1.0 CG A:ASN232 3.4 53.0 1.0 ND2 A:ASN232 3.6 54.5 1.0 CE A:LYS235 3.6 60.1 1.0 CB A:ASN232 4.6 53.2 1.0 CA A:ASN232 4.6 53.1 1.0 N A:ASN232 4.6 52.7 1.0 CD A:LYS235 4.8 57.1 1.0 CB A:LEU231 4.8 53.0 1.0 O A:GLY122 4.9 57.5 1.0 C A:LEU231 4.9 53.2 1.0 CG A:HIS228 4.9 61.9 1.0 CA A:GLY122 5.0 60.9 1.0 CB A:HIS228 5.0 57.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of E253Q Bmrr Bound to 22 Base Pair Promoter Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:0.2 occ:1.00 F3 A:ETF901 0.0 0.2 1.0 C1 A:ETF901 1.3 0.9 1.0 F1 A:ETF901 2.2 0.0 1.0 F2 A:ETF901 2.2 0.8 1.0 C2 A:ETF901 2.3 0.7 1.0 O A:ETF901 2.7 0.1 1.0 NE2 A:HIS228 3.8 62.0 1.0 CD2 A:HIS228 3.8 59.6 1.0 CE1 A:HIS228 3.8 61.8 1.0 ND1 A:HIS228 3.9 61.6 1.0 CG A:HIS228 3.9 61.9 1.0 CB A:HIS228 4.6 57.5 1.0 NZ A:LYS235 4.6 62.7 1.0 OD1 A:ASN232 4.8 52.0 1.0 ND2 A:ASN232 4.8 54.5 1.0 CD1 A:LEU231 4.9 57.6 1.0 CB A:LEU231 5.0 53.0 1.0

K.J.Newberry, J.L.Huffman, M.C.Miller, N.Vazquez-Laslop, A.A.Neyfakh, R.G.Brennan. Structures of Bmrr-Drug Complexes Reveal A Rigid Multidrug Binding Pocket and Transcription Activation Through Tyrosine Expulsion J.Biol.Chem. V. 283 26795 2008.
ISSN: ISSN 0021-9258
PubMed: 18658145
DOI: 10.1074/JBC.M804191200