Fluorine in PDB 5tlp: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Bsc Analog, 3-Fluorophenyl (1R,2R,4S)-5-(4- Hydroxyphenyl)-6-(4-(2-(Piperidin-1-Yl)Ethoxy)Phenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate and 3-Methyl-6-Phenyl-3H- Imidazo[4,5-B]Pyridin-2-Amine

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Bsc Analog, 3-Fluorophenyl (1R,2R,4S)-5-(4- Hydroxyphenyl)-6-(4-(2-(Piperidin-1-Yl)Ethoxy)Phenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate and 3-Methyl-6-Phenyl-3H- Imidazo[4,5-B]Pyridin-2-Amine, PDB code: 5tlp was solved by J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, D.J.Kojetin, O.Elemento, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.59 / 2.08
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.940, 83.260, 58.650, 90.00, 109.29, 90.00
R / Rfree (%)	18.7 / 23.2

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Bsc Analog, 3-Fluorophenyl (1R,2R,4S)-5-(4- Hydroxyphenyl)-6-(4-(2-(Piperidin-1-Yl)Ethoxy)Phenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate and 3-Methyl-6-Phenyl-3H- Imidazo[4,5-B]Pyridin-2-Amine (pdb code 5tlp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Bsc Analog, 3-Fluorophenyl (1R,2R,4S)-5-(4- Hydroxyphenyl)-6-(4-(2-(Piperidin-1-Yl)Ethoxy)Phenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate and 3-Methyl-6-Phenyl-3H- Imidazo[4,5-B]Pyridin-2-Amine, PDB code: 5tlp:

Fluorine binding site 1 out of 1 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Bsc Analog, 3-Fluorophenyl (1R,2R,4S)-5-(4- Hydroxyphenyl)-6-(4-(2-(Piperidin-1-Yl)Ethoxy)Phenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate and 3-Methyl-6-Phenyl-3H- Imidazo[4,5-B]Pyridin-2-Amine


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 the Obhs-Bsc Analog, 3-Fluorophenyl (1R,2R,4S)-5-(4- Hydroxyphenyl)-6-(4-(2-(Piperidin-1-Yl)Ethoxy)Phenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate and 3-Methyl-6-Phenyl-3H- Imidazo[4,5-B]Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:74.5 occ:0.93 F01 B:7ET601 0.0 74.5 0.9 C27 B:7ET601 1.3 73.5 0.9 C26 B:7ET601 2.3 71.1 0.9 C28 B:7ET601 2.3 74.4 0.9 C25 B:7ET601 3.5 70.7 0.9 C23 B:7ET601 3.5 73.1 0.9 SD B:MET343 3.5 63.8 1.0 CE B:MET343 3.6 63.5 1.0 C24 B:7ET601 4.0 72.5 0.9 O B:HIS524 4.1 52.0 1.0 CG1 B:VAL418 4.2 71.9 1.0 C B:HIS524 4.3 49.2 1.0 CD2 B:LEU525 4.4 39.0 1.0 CB B:HIS524 4.4 51.3 1.0 N B:LEU525 4.5 46.7 1.0 CE B:MET421 4.6 72.8 1.0 CA B:LEU525 4.6 48.8 1.0 CG B:LEU525 4.7 40.5 1.0 O04 B:7ET601 4.7 67.6 0.9 CG B:MET343 4.7 63.6 1.0 O05 B:7ET601 4.8 64.5 0.9

J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, N.J.Wright, F.Minutolo, E.S.Rangarajan, T.Izard, X.Q.Yao, B.J.Grant, D.J.Kojetin, O.Elemento, J.A.Katzenellenbogen, K.W.Nettles. Systems Structural Biology Analysis of Ligand Effects on Er Alpha Predicts Cellular Response to Environmental Estrogens and Anti-Hormone Therapies. Cell Chem Biol V. 24 35 2017.
ISSN: ESSN 2451-9456
PubMed: 28042045
DOI: 10.1016/J.CHEMBIOL.2016.11.014