Fluorine in PDB 2q6j: Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand

The structure of Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand, PDB code: 2q6j was solved by H.Zhou, K.W.Nettles, J.B.Bruning, Y.Kim, A.Joachimiak, S.Sharma, K.E.Carlson, F.Stossi, B.S.Katzenellenbogen, G.L.Greene, J.A.Katzenellenbogen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.00 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.551, 79.802, 58.328, 90.00, 109.88, 90.00
R / Rfree (%)	22.7 / 29.7

The binding sites of Fluorine atom in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand (pdb code 2q6j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand, PDB code: 2q6j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand


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 Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F700 b:38.5 occ:1.00 FBF A:A48700 0.0 38.5 1.0 CBD A:A48700 1.3 38.2 1.0 FBC A:A48700 2.2 38.0 1.0 FBE A:A48700 2.2 36.6 1.0 CAW A:A48700 2.4 39.3 1.0 CAJ A:A48700 2.8 44.8 1.0 CE1 A:PHE404 3.0 5.6 1.0 N A:A48700 3.1 39.2 1.0 CZ A:PHE404 3.2 6.7 1.0 CE A:MET421 3.2 22.3 1.0 CAP A:A48700 3.4 39.0 1.0 CAX A:A48700 3.7 39.9 1.0 CAI A:A48700 4.0 43.7 1.0 B A:A48700 4.2 41.4 1.0 CD1 A:PHE404 4.3 6.3 1.0 CAQ A:A48700 4.3 40.2 1.0 CD1 A:LEU428 4.5 11.1 1.0 CE2 A:PHE404 4.6 5.6 1.0 CAH A:A48700 4.6 42.7 1.0 SD A:MET421 4.7 22.5 1.0 CAY A:A48700 4.8 39.5 1.0 CD1 A:PHE425 4.8 13.3 1.0 CD2 A:LEU391 4.8 9.5 1.0 CG A:MET421 4.9 20.8 1.0 CG A:LEU346 5.0 9.1 1.0 CAF A:A48700 5.0 43.8 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand


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 Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F700 b:36.6 occ:1.00 FBE A:A48700 0.0 36.6 1.0 CBD A:A48700 1.3 38.2 1.0 FBC A:A48700 2.1 38.0 1.0 CAW A:A48700 2.2 39.3 1.0 FBF A:A48700 2.2 38.5 1.0 CAJ A:A48700 2.8 44.8 1.0 CAI A:A48700 3.4 43.7 1.0 CG2 A:ILE424 3.6 14.0 1.0 CE A:MET421 3.6 22.3 1.0 N A:A48700 3.7 39.2 1.0 CB A:ILE424 3.7 14.3 1.0 CAF A:A48700 3.9 43.8 1.0 CG A:MET421 4.0 20.8 1.0 CAH A:A48700 4.2 42.7 1.0 O A:MET421 4.2 20.8 1.0 CD1 A:LEU428 4.3 11.1 1.0 N A:PHE425 4.4 13.6 1.0 B A:A48700 4.5 41.4 1.0 C A:ILE424 4.5 14.3 1.0 CA A:MET421 4.5 20.2 1.0 CG1 A:ILE424 4.6 13.2 1.0 CAP A:A48700 4.6 39.0 1.0 CA A:PHE425 4.6 13.6 1.0 SD A:MET421 4.7 22.5 1.0 CB A:MET421 4.7 20.2 1.0 C A:MET421 4.8 19.8 1.0 CA A:ILE424 4.8 14.1 1.0 CD1 A:PHE425 4.8 13.3 1.0 O A:ILE424 4.9 14.8 1.0 CB A:PHE425 4.9 13.2 1.0 CAX A:A48700 4.9 39.9 1.0 CAB A:A48700 4.9 43.0 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand


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 Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F700 b:38.0 occ:1.00 FBC A:A48700 0.0 38.0 1.0 CBD A:A48700 1.3 38.2 1.0 FBE A:A48700 2.1 36.6 1.0 FBF A:A48700 2.2 38.5 1.0 CAW A:A48700 2.4 39.3 1.0 CD1 A:LEU428 2.7 11.1 1.0 N A:A48700 3.4 39.2 1.0 CAX A:A48700 3.5 39.9 1.0 CG2 A:ILE424 3.7 14.0 1.0 CAP A:A48700 3.8 39.0 1.0 CAJ A:A48700 4.1 44.8 1.0 CG A:LEU428 4.1 10.5 1.0 CE A:MET388 4.1 4.0 1.0 CD2 A:LEU391 4.4 9.5 1.0 CE1 A:PHE404 4.4 5.6 1.0 CB A:ILE424 4.5 14.3 1.0 CAY A:A48700 4.6 39.5 1.0 O A:ILE424 4.7 14.8 1.0 B A:A48700 4.7 41.4 1.0 CZ A:PHE404 4.7 6.7 1.0 CAI A:A48700 4.7 43.7 1.0 C A:ILE424 4.8 14.3 1.0 CD2 A:LEU428 4.9 10.7 1.0 CG A:MET388 4.9 7.0 1.0 CAH A:A48700 4.9 42.7 1.0 CE A:MET421 5.0 22.3 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F800 b:32.1 occ:1.00 FBF B:A48800 0.0 32.1 1.0 CBD B:A48800 1.3 32.4 1.0 FBC B:A48800 2.1 31.1 1.0 FBE B:A48800 2.1 30.7 1.0 CAJ B:A48800 2.3 37.0 1.0 CAW B:A48800 2.4 33.3 1.0 CZ B:PHE404 3.0 16.0 1.0 N B:A48800 3.1 32.3 1.0 CE1 B:PHE404 3.5 17.0 1.0 CAP B:A48800 3.6 31.2 1.0 CAI B:A48800 3.7 36.7 1.0 CE2 B:PHE425 3.7 16.0 1.0 CAX B:A48800 3.8 30.6 1.0 CD2 B:PHE425 4.0 15.9 1.0 B B:A48800 4.1 35.2 1.0 CE2 B:PHE404 4.2 14.9 1.0 CD1 B:LEU346 4.3 15.2 1.0 CAH B:A48800 4.3 35.9 1.0 CD1 B:LEU428 4.3 9.3 1.0 SD B:MET421 4.4 21.9 1.0 CG B:MET421 4.4 22.4 1.0 CAF B:A48800 4.6 36.5 1.0 CAQ B:A48800 4.6 31.5 1.0 CZ B:PHE425 4.7 15.5 1.0 CD1 B:PHE404 4.9 16.9 1.0 CAY B:A48800 4.9 29.2 1.0 CE B:MET421 4.9 22.5 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F800 b:30.7 occ:1.00 FBE B:A48800 0.0 30.7 1.0 CBD B:A48800 1.3 32.4 1.0 FBC B:A48800 2.1 31.1 1.0 FBF B:A48800 2.1 32.1 1.0 CAW B:A48800 2.2 33.3 1.0 CAJ B:A48800 2.4 37.0 1.0 CAI B:A48800 3.3 36.7 1.0 CG2 B:ILE424 3.5 15.6 1.0 CB B:ILE424 3.7 15.8 1.0 N B:A48800 3.7 32.3 1.0 CAF B:A48800 3.8 36.5 1.0 CG B:MET421 3.9 22.4 1.0 CD1 B:LEU428 4.0 9.3 1.0 CD2 B:PHE425 4.0 15.9 1.0 CAH B:A48800 4.2 35.9 1.0 O B:MET421 4.3 22.3 1.0 CE2 B:PHE425 4.3 16.0 1.0 N B:PHE425 4.3 15.4 1.0 CD1 B:ILE424 4.4 14.5 1.0 B B:A48800 4.5 35.2 1.0 C B:ILE424 4.5 16.0 1.0 CG1 B:ILE424 4.6 14.5 1.0 CAP B:A48800 4.6 31.2 1.0 SD B:MET421 4.7 21.9 1.0 CA B:ILE424 4.7 16.1 1.0 CAX B:A48800 4.8 30.6 1.0 CA B:MET421 4.9 22.1 1.0 CA B:PHE425 4.9 15.6 1.0 C B:MET421 4.9 21.7 1.0 CB B:MET421 5.0 21.8 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Estrogen Receptor Alpha Complexed to A B-N Substituted Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F800 b:31.1 occ:1.00 FBC B:A48800 0.0 31.1 1.0 CBD B:A48800 1.3 32.4 1.0 FBF B:A48800 2.1 32.1 1.0 FBE B:A48800 2.1 30.7 1.0 CAW B:A48800 2.3 33.3 1.0 CD1 B:LEU428 2.7 9.3 1.0 CAX B:A48800 3.3 30.6 1.0 N B:A48800 3.4 32.3 1.0 CAJ B:A48800 3.6 37.0 1.0 CAP B:A48800 3.7 31.2 1.0 CG B:LEU428 4.1 10.6 1.0 CG2 B:ILE424 4.1 15.6 1.0 CZ B:PHE404 4.1 16.0 1.0 CD2 B:LEU391 4.3 16.9 1.0 CE1 B:PHE404 4.4 17.0 1.0 CAY B:A48800 4.4 29.2 1.0 CAI B:A48800 4.6 36.7 1.0 CE B:MET388 4.6 15.9 1.0 CD2 B:LEU428 4.6 11.1 1.0 B B:A48800 4.6 35.2 1.0 CD2 B:PHE425 4.9 15.9 1.0 CB B:ILE424 4.9 15.8 1.0 CD1 B:LEU402 4.9 16.1 1.0 CE2 B:PHE425 5.0 16.0 1.0 CAH B:A48800 5.0 35.9 1.0

H.-B.Zhou, K.W.Nettles, J.B.Bruning, Y.Kim, A.Joachimiak, S.Sharma, K.E.Carlson, F.Stossi, B.S.Katzenellenbogen, G.L.Greene, J.A.Katzenellenbogen. Elemental Isomerism: A Boron-Nitrogen Surrogate For A Carbon-Carbon Double Bond Increases the Chemical Diversity of Estrogen Receptor Ligands Chem.Biol. V. 14 659 2007.
ISSN: ISSN 1074-5521
PubMed: 17584613
DOI: 10.1016/J.CHEMBIOL.2007.04.009