Fluorine in PDB 2jle: Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based on Crystallographic Overlays

The structure of Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based on Crystallographic Overlays, PDB code: 2jle was solved by L.H.Jones, G.Allan, O.Barba, C.Burt, R.Corbau, T.Dupont, S.Irving, C.E.Mowbray, C.Phillips, N.A.Swain, R.Webster, M.Westby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.13 / 2.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	117.200, 154.600, 155.000, 90.00, 90.00, 90.00
R / Rfree (%)	26.13 / 35.12

The binding sites of Fluorine atom in the Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based on Crystallographic Overlays (pdb code 2jle). 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 Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based on Crystallographic Overlays, PDB code: 2jle:

Fluorine binding site 1 out of 1 in the Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based on Crystallographic Overlays


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based on Crystallographic Overlays within 5.0Å range: probe atom residue distance (Å) B Occ A:F1546 b:42.5 occ:1.00 F1 A:I151546 0.0 42.5 1.0 C6 A:I151546 1.4 46.6 1.0 C2 A:I151546 2.5 49.7 1.0 C12 A:I151546 2.5 47.2 1.0 O5 A:I151546 2.8 52.2 1.0 C11 A:I151546 3.0 55.7 1.0 C14 A:I151546 3.2 57.0 1.0 CB A:LEU234 3.5 55.6 1.0 CD2 A:PHE227 3.6 55.9 1.0 CD1 A:LEU234 3.7 58.0 1.0 CE2 A:PHE227 3.7 56.5 1.0 C1 A:I151546 3.8 48.7 1.0 C8 A:I151546 3.8 45.9 1.0 C13 A:I151546 4.0 56.8 1.0 O A:HIS235 4.0 58.2 1.0 CG A:LEU234 4.0 56.4 1.0 OH A:TYR318 4.1 55.3 1.0 C16 A:I151546 4.2 55.8 1.0 C3 A:I151546 4.3 47.0 1.0 CG2 A:VAL106 4.5 66.7 1.0 CD1 A:LEU100 4.6 48.4 1.0 CD2 A:LEU234 4.6 54.8 1.0 C A:LEU234 4.7 56.6 1.0 CA A:LEU234 4.7 55.9 1.0 O A:LEU234 4.8 58.2 1.0 C A:HIS235 4.8 58.5 1.0 CZ A:TYR318 4.8 51.5 1.0 CG A:PHE227 4.8 55.0 1.0 C15 A:I151546 4.8 55.9 1.0 C17 A:I151546 4.9 55.8 1.0 C19 A:I151546 5.0 52.0 1.0

L.H.Jones, G.Allan, O.Barba, C.Burt, R.Corbau, T.Dupont, T.Knochel, S.Irving, D.S.Middleton, C.E.Mowbray, M.Perros, H.Ringrose, N.A.Swain, R.Webster, M.Westby, C.Phillips. Novel Indazole Non-Nucleoside Reverse Transcriptase Inhibitors Using Molecular Hybridization Based on Crystallographic Overlays. J.Med.Chem. V. 52 1219 2009.
ISSN: ISSN 0022-2623
PubMed: 19175319
DOI: 10.1021/JM801322H