Fluorine in PDB 4zns: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative, PDB code: 4zns was solved by J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, V.Cavett, J.Nowak, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.07 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.730, 81.790, 58.600, 90.00, 111.07, 90.00
R / Rfree (%)	20.4 / 23.6

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative (pdb code 4zns). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative, PDB code: 4zns:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative


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 the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:44.4 occ:0.78 F01 A:OFB601 0.0 44.4 0.8 C21 A:OFB601 1.3 36.0 0.8 C20 A:OFB601 2.2 33.8 0.8 C22 A:OFB601 2.3 32.4 0.8 O A:GLY420 2.8 42.7 1.0 C A:GLY420 2.8 46.6 1.0 N A:MET421 3.0 46.3 1.0 CA A:MET421 3.2 43.1 1.0 CG A:HIS524 3.4 44.9 1.0 C23 A:OFB601 3.5 32.4 0.8 C19 A:OFB601 3.5 32.9 0.8 ND1 A:HIS524 3.6 46.3 1.0 CA A:GLY420 3.6 51.9 1.0 CD2 A:HIS524 3.7 47.6 1.0 O A:GLU419 3.7 44.0 1.0 CB A:HIS524 3.7 41.4 1.0 CB A:MET421 3.8 43.9 1.0 C24 A:OFB601 3.9 33.9 0.8 CE1 A:HIS524 3.9 47.9 1.0 NE2 A:HIS524 4.0 49.5 1.0 CG1 A:ILE424 4.1 33.5 1.0 CG A:MET421 4.2 48.7 1.0 N A:GLY420 4.4 51.2 1.0 C A:GLU419 4.4 50.7 1.0 C A:MET421 4.5 45.3 1.0 O04 A:OFB601 4.6 25.1 0.8 O A:HOH736 4.7 46.3 1.0 O05 A:OFB601 4.8 25.1 0.8 S01 A:OFB601 4.9 31.8 0.8 O A:MET421 5.0 37.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative


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 the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Fluoro-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:66.7 occ:0.88 F01 B:OFB601 0.0 66.7 0.9 C21 B:OFB601 1.3 56.0 0.9 C20 B:OFB601 2.2 52.0 0.9 C22 B:OFB601 2.2 52.1 0.9 CG1 B:VAL418 3.0 56.5 1.0 SD B:MET528 3.2 79.5 1.0 CE B:MET528 3.3 61.0 1.0 C19 B:OFB601 3.4 48.0 0.9 C23 B:OFB601 3.4 50.8 0.9 SD B:MET343 3.5 52.6 1.0 CE B:MET343 3.5 33.2 1.0 C24 B:OFB601 3.8 47.5 0.9 CB B:VAL418 4.3 58.3 1.0 O04 B:OFB601 4.4 46.2 0.9 CB B:MET421 4.6 50.5 1.0 O B:GLU419 4.6 52.9 1.0 CG B:MET343 4.7 49.8 1.0 SD B:MET421 4.7 54.1 1.0 CG B:MET528 4.8 82.6 1.0 CG B:MET421 4.9 50.0 1.0 CD2 B:LEU525 4.9 38.6 1.0 CG2 B:VAL418 4.9 61.3 1.0

J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, J.Nowak, N.J.Wright, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles. Predictive Features of Ligand-Specific Signaling Through the Estrogen Receptor. Mol.Syst.Biol. V. 12 864 2016.
ISSN: ESSN 1744-4292
PubMed: 27107013
DOI: 10.15252/MSB.20156701