Fluorine in PDB 5hi3: Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists

The structure of Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists, PDB code: 5hi3 was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.80 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.110, 68.320, 100.450, 90.00, 90.82, 90.00
R / Rfree (%)	19.7 / 23.1

The binding sites of Fluorine atom in the Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists (pdb code 5hi3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists, PDB code: 5hi3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ B:F400 b:88.7 occ:0.60 F1 B:63O400 0.0 88.7 0.6 C13 B:63O400 1.4 87.9 0.6 C7 B:63O400 2.2 73.3 0.4 C8 B:63O400 2.3 87.3 0.6 C12 B:63O400 2.3 87.7 0.6 C8 B:63O400 2.5 74.1 0.4 C7 B:63O400 2.8 88.0 0.6 C13 B:63O400 3.1 75.5 0.4 C9 B:63O400 3.1 73.6 0.4 CD2 B:LEU112 3.2 1.0 1.0 F1 B:63O400 3.3 76.3 0.4 C6 B:63O400 3.6 87.7 0.6 C9 B:63O400 3.6 86.2 0.6 C11 B:63O400 3.6 86.7 0.6 C6 B:63O400 3.8 71.5 0.4 CB B:LEU97 3.8 76.8 1.0 O B:LEU97 3.8 76.7 1.0 C12 B:63O400 4.1 76.7 0.4 C10 B:63O400 4.1 86.2 0.6 C10 B:63O400 4.1 74.8 0.4 C B:LEU97 4.2 77.4 1.0 N3 B:63O400 4.3 87.7 0.6 N3 B:63O400 4.3 71.2 0.4 CG B:LEU112 4.5 0.8 1.0 C11 B:63O400 4.5 76.4 0.4 CA B:LEU97 4.6 73.0 1.0 C14 B:63O400 4.6 68.5 0.4 CD1 B:LEU112 4.7 0.7 1.0 N B:VAL98 4.8 75.1 1.0 CD1 B:LEU97 4.8 86.7 1.0 C14 B:63O400 4.8 86.8 0.6 CG B:LEU97 4.9 82.6 1.0 O2 B:63O400 5.0 66.8 0.4

Fluorine binding site 2 out of 2 in the Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ B:F400 b:76.3 occ:0.40 F1 B:63O400 0.0 76.3 0.4 C13 B:63O400 1.4 75.5 0.4 C7 B:63O400 1.9 88.0 0.6 C8 B:63O400 2.3 74.1 0.4 C12 B:63O400 2.3 76.7 0.4 C8 B:63O400 2.6 87.3 0.6 C7 B:63O400 2.8 73.3 0.4 CD2 A:LEU112 3.2 96.0 1.0 C13 B:63O400 3.3 87.9 0.6 F1 B:63O400 3.3 88.7 0.6 CB A:LEU97 3.3 82.7 1.0 C6 B:63O400 3.4 87.7 0.6 C6 B:63O400 3.4 71.5 0.4 C9 B:63O400 3.4 86.2 0.6 O A:LEU97 3.5 83.3 1.0 C9 B:63O400 3.6 73.6 0.4 C11 B:63O400 3.6 76.4 0.4 C A:LEU97 3.8 85.1 1.0 N3 B:63O400 3.8 87.7 0.6 C10 B:63O400 4.1 74.8 0.4 N3 B:63O400 4.1 71.2 0.4 CA A:LEU97 4.1 81.0 1.0 C14 B:63O400 4.3 86.8 0.6 O2 B:63O400 4.3 87.1 0.6 N A:VAL98 4.4 83.5 1.0 C12 B:63O400 4.4 87.7 0.6 CD1 A:LEU97 4.5 89.6 1.0 CG A:LEU112 4.5 96.5 1.0 CG A:LEU97 4.5 88.0 1.0 C10 B:63O400 4.5 86.2 0.6 C14 B:63O400 4.6 68.5 0.4 CD1 A:LEU112 4.8 97.5 1.0 CA A:VAL98 4.9 84.6 1.0 N4 B:63O400 4.9 67.5 0.4 N A:LEU97 5.0 78.3 1.0 C11 B:63O400 5.0 86.7 0.6

S.Liu, L.A.Dakin, L.Xing, J.M.Withka, P.V.Sahasrabudhe, W.Li, M.E.Banker, P.Balbo, S.Shanker, B.A.Chrunyk, Z.Guo, J.M.Chen, J.A.Young, G.Bai, J.T.Starr, S.W.Wright, J.Bussenius, S.Tan, A.Gopalsamy, B.A.Lefker, F.Vincent, L.H.Jones, H.Xu, L.R.Hoth, K.F.Geoghegan, X.Qiu, M.E.Bunnage, A.Thorarensen. Binding Site Elucidation and Structure Guided Design of Macrocyclic Il-17A Antagonists. Sci Rep V. 6 30859 2016.
ISSN: ESSN 2045-2322
PubMed: 27527709
DOI: 10.1038/SREP30859