Chlorine in PDB 5fnc: Dynamic Undocking and the Quasi-Bound State As Tools For Drug Design

The structure of Dynamic Undocking and the Quasi-Bound State As Tools For Drug Design, PDB code: 5fnc was solved by S.Ruiz-Carmona, P.Schmidtke, F.J.Luque, L.M.Baker, N.Matassova, B.Davis, S.Roughley, J.Murray, R.Hubbard, X.Barril, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.52 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.872, 90.285, 98.332, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24

The binding sites of Chlorine atom in the Dynamic Undocking and the Quasi-Bound State As Tools For Drug Design (pdb code 5fnc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Dynamic Undocking and the Quasi-Bound State As Tools For Drug Design, PDB code: 5fnc:

Chlorine binding site 1 out of 1 in the Dynamic Undocking and the Quasi-Bound State As Tools For Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dynamic Undocking and the Quasi-Bound State As Tools For Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1225 b:25.4 occ:1.00 CL1 A:IEE1225 0.0 25.4 1.0 C2 A:IEE1225 1.7 23.5 1.0 N3 A:IEE1225 2.6 19.3 1.0 C16 A:IEE1225 2.7 22.4 1.0 O A:GLY97 3.2 19.1 1.0 O A:HOH2088 3.2 11.0 1.0 C A:GLY97 3.5 16.9 1.0 N A:GLY97 3.5 15.4 1.0 O A:HOH2045 3.5 41.4 1.0 O A:HOH2021 3.6 35.2 1.0 CG2 A:ILE96 3.6 17.7 1.0 CB A:ALA55 3.7 16.7 1.0 CA A:GLY97 3.7 16.8 1.0 CG A:MET98 3.8 18.1 1.0 C4 A:IEE1225 3.9 19.2 1.0 C6 A:IEE1225 4.0 25.5 1.0 O A:HOH2090 4.0 24.4 1.0 OG1 A:THR184 4.2 14.6 1.0 N A:MET98 4.2 17.4 1.0 C A:ILE96 4.4 15.6 1.0 N5 A:IEE1225 4.4 19.8 1.0 SD A:MET98 4.6 19.3 1.0 CA A:ALA55 4.7 17.1 1.0 O A:HOH2046 4.7 29.9 1.0 CA A:MET98 4.8 16.9 1.0 N A:ILE96 4.8 15.8 1.0 CE A:MET98 4.8 19.1 1.0 CB A:MET98 4.8 18.3 1.0 CA A:ILE96 4.9 15.9 1.0 CB A:ILE96 4.9 17.1 1.0 N17 A:IEE1225 4.9 18.1 1.0 N7 A:IEE1225 5.0 31.4 1.0

S.Ruiz-Carmona, P.Schmidtke, F.J.Luque, L.Baker, N.Matassova, B.Davis, S.Roughley, J.Murray, R.Hubbard, X.Barril. Dynamic Undocking and the Quasi-Bound State As Tools For Drug Discovery. Nat Chem V. 9 201 2017.
ISSN: ESSN 1755-4349
PubMed: 28221352
DOI: 10.1038/NCHEM.2660