Fluorine in PDB 4znh: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative, PDB code: 4znh 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)	40.78 / 1.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.050, 83.820, 58.490, 90.00, 109.34, 90.00
R / Rfree (%)	20.2 / 25.1

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative (pdb code 4znh). 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 the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative, PDB code: 4znh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-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 2-Fluoro-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:42.0 occ:0.12 F01 A:OBC601 0.0 42.0 0.1 C11 A:OBC602 1.1 42.0 0.8 C15 A:OBC601 1.3 41.8 0.1 C12 A:OBC602 2.0 41.7 0.8 C16 A:OBC602 2.1 41.4 0.8 C16 A:OBC601 2.3 41.1 0.1 C14 A:OBC601 2.3 41.3 0.1 O03 A:OBC602 2.6 39.3 0.8 S01 A:OBC601 2.7 38.2 0.1 O03 A:OBC601 2.7 40.6 0.1 S01 A:OBC602 2.7 40.3 0.8 O01 A:OBC601 2.9 31.5 0.1 O01 A:OBC602 3.0 32.0 0.8 CG1 A:ILE424 3.1 30.9 1.0 O02 A:OBC601 3.2 35.1 0.1 O02 A:OBC602 3.2 35.8 0.8 C13 A:OBC602 3.3 40.4 0.8 C15 A:OBC602 3.3 40.9 0.8 C11 A:OBC601 3.5 41.0 0.1 C13 A:OBC601 3.5 40.4 0.1 CB A:HIS524 3.6 26.2 1.0 C14 A:OBC602 3.7 40.0 0.8 CA A:GLY521 3.9 22.8 1.0 CD1 A:ILE424 4.0 30.8 1.0 CG A:HIS524 4.0 37.0 1.0 C12 A:OBC601 4.0 40.5 0.1 O A:GLY420 4.1 35.1 1.0 CB A:ILE424 4.1 22.8 1.0 CD2 A:HIS524 4.1 33.0 1.0 O A:GLY521 4.2 27.2 1.0 CA A:MET421 4.3 31.8 1.0 F01 A:OBC602 4.4 45.1 0.8 C22 A:OBC601 4.5 27.7 0.1 O A:LYS520 4.5 24.6 1.0 C22 A:OBC602 4.6 27.7 0.8 CG2 A:ILE424 4.6 17.4 1.0 CG A:MET421 4.6 37.0 1.0 C A:GLY521 4.6 26.6 1.0 CB A:MET421 4.7 31.7 1.0 C A:GLY420 4.8 36.9 1.0 N A:GLY521 4.8 22.6 1.0 ND1 A:HIS524 4.9 37.7 1.0 N A:MET421 4.9 28.9 1.0 CA A:HIS524 5.0 28.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-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 2-Fluoro-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:45.1 occ:0.75 F01 A:OBC602 0.0 45.1 0.8 C11 A:OBC601 1.1 41.0 0.1 C15 A:OBC602 1.3 40.9 0.8 C12 A:OBC601 2.1 40.5 0.1 C16 A:OBC601 2.1 41.1 0.1 C16 A:OBC602 2.3 41.4 0.8 C14 A:OBC602 2.3 40.0 0.8 O03 A:OBC601 2.6 40.6 0.1 O03 A:OBC602 2.7 39.3 0.8 SD A:MET343 2.9 29.4 1.0 CE A:MET343 3.2 24.3 1.0 CD2 A:LEU525 3.2 40.4 1.0 C15 A:OBC601 3.3 41.8 0.1 C13 A:OBC601 3.3 40.4 0.1 C11 A:OBC602 3.5 42.0 0.8 C13 A:OBC602 3.5 40.4 0.8 C14 A:OBC601 3.7 41.3 0.1 C06 A:OBC602 3.8 24.5 0.8 C06 A:OBC601 3.8 24.6 0.1 S01 A:OBC601 3.9 38.2 0.1 C12 A:OBC602 4.0 41.7 0.8 S01 A:OBC602 4.1 40.3 0.8 C07 A:OBC602 4.1 25.0 0.8 C07 A:OBC601 4.2 25.0 0.1 C23 A:OBC601 4.2 25.7 0.1 O02 A:OBC601 4.2 35.1 0.1 C23 A:OBC602 4.3 25.6 0.8 SD A:MET421 4.4 39.5 1.0 F01 A:OBC601 4.4 42.0 0.1 C22 A:OBC601 4.4 27.7 0.1 CG A:LEU525 4.4 35.4 1.0 O02 A:OBC602 4.5 35.8 0.8 CG A:MET528 4.5 39.7 1.0 C22 A:OBC602 4.5 27.7 0.8 CG A:MET343 4.6 28.8 1.0 C17 A:OBC602 4.7 24.1 0.8 C17 A:OBC601 4.7 24.1 0.1 CG A:MET421 4.9 37.0 1.0

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


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 the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:67.3 occ:0.90 F01 B:OBC601 0.0 67.3 0.9 C15 B:OBC601 1.3 50.3 0.9 C16 B:OBC601 2.3 54.8 0.9 C14 B:OBC601 2.3 51.4 0.9 SD B:MET343 2.7 46.5 1.0 O03 B:OBC601 2.7 52.8 0.9 CE B:MET343 3.3 37.5 1.0 C11 B:OBC601 3.5 49.7 0.9 C13 B:OBC601 3.5 43.3 0.9 CD2 B:LEU525 3.8 42.2 1.0 SD B:MET421 3.9 58.3 1.0 C12 B:OBC601 4.0 46.1 0.9 S01 B:OBC601 4.1 48.1 0.9 C10 B:OBC601 4.3 30.4 0.9 CG B:MET343 4.4 45.6 1.0 O02 B:OBC601 4.4 50.9 0.9 CG B:MET421 4.4 48.2 1.0 C23 B:OBC601 4.5 41.4 0.9 SD B:MET528 4.5 61.1 1.0 CG1 B:VAL418 4.6 47.3 1.0 C09 B:OBC601 4.7 28.7 0.9 C22 B:OBC601 4.7 36.9 0.9 CB B:MET421 4.9 41.1 1.0 CD1 B:LEU346 5.0 37.6 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