Fluorine in PDB 4qin: Structure of the Human Smoothened Receptor in Complex with SAG1.5

The structure of Structure of the Human Smoothened Receptor in Complex with SAG1.5, PDB code: 4qin was solved by C.Wang, H.Wu, T.Evron, E.Vardy, G.W.Han, X.-P.Huang, S.J.Hufeisen, T.J.Mangano, D.J.Urban, V.Katritch, V.Cherezov, M.G.Caron, B.L.Roth, R.C.Stevens, Gpcr Network (Gpcr), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.42 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.220, 158.930, 60.020, 90.00, 90.26, 90.00
R / Rfree (%)	22.5 / 26

The structure of Structure of the Human Smoothened Receptor in Complex with SAG1.5 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Structure of the Human Smoothened Receptor in Complex with SAG1.5 (pdb code 4qin). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the Human Smoothened Receptor in Complex with SAG1.5, PDB code: 4qin:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the Human Smoothened Receptor in Complex with SAG1.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Human Smoothened Receptor in Complex with SAG1.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:47.2 occ:1.00 F1 A:SG81201 0.0 47.2 1.0 C4 A:SG81201 1.3 47.1 1.0 C3 A:SG81201 2.4 46.7 1.0 C5 A:SG81201 2.4 48.5 1.0 S1 A:SG81201 3.1 53.3 1.0 CE A:MET301 3.3 47.9 1.0 SD A:MET301 3.6 51.1 1.0 CD A:PRO220 3.6 41.8 1.0 C2 A:SG81201 3.6 47.1 1.0 C6 A:SG81201 3.7 47.9 1.0 CG1 A:ILE215 3.9 43.9 1.0 CD1 A:LEU221 4.0 47.5 1.0 CD1 A:ILE215 4.0 49.7 1.0 C1 A:SG81201 4.1 48.1 1.0 C27 A:SG81201 4.2 30.5 1.0 CG A:PRO220 4.2 46.1 1.0 CE2 A:PHE484 4.3 40.8 1.0 C28 A:SG81201 4.3 28.4 1.0 CZ A:PHE484 4.3 38.8 1.0 C16 A:SG81201 4.4 26.1 1.0 C15 A:SG81201 4.5 21.8 1.0 OD1 A:ASN219 4.5 37.0 1.0 C7 A:SG81201 4.6 50.0 1.0 CD2 A:PHE484 4.7 39.1 1.0 C8 A:SG81201 4.7 50.2 1.0 CE1 A:PHE484 4.8 40.5 1.0 C26 A:SG81201 4.8 30.2 1.0 N A:PRO220 4.8 40.9 1.0 C24 A:SG81201 4.9 29.6 1.0

Fluorine binding site 2 out of 2 in the Structure of the Human Smoothened Receptor in Complex with SAG1.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Human Smoothened Receptor in Complex with SAG1.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:48.5 occ:1.00 F2 A:SG81201 0.0 48.5 1.0 C1 A:SG81201 1.3 48.1 1.0 C2 A:SG81201 2.3 47.1 1.0 C6 A:SG81201 2.3 47.9 1.0 C8 A:SG81201 3.0 50.2 1.0 CL1 A:SG81201 3.0 54.1 1.0 CA A:GLU481 3.2 37.5 1.0 N A:GLU481 3.2 37.6 1.0 CG A:GLU481 3.3 54.2 1.0 C A:TRP480 3.4 41.1 1.0 O A:TRP480 3.5 41.0 1.0 C5 A:SG81201 3.6 48.5 1.0 C3 A:SG81201 3.6 46.7 1.0 CB A:GLU481 3.8 39.2 1.0 C24 A:SG81201 3.8 29.6 1.0 CB A:TRP480 4.0 34.0 1.0 C4 A:SG81201 4.1 47.1 1.0 C25 A:SG81201 4.1 28.9 1.0 CA A:TRP480 4.3 35.7 1.0 C7 A:SG81201 4.4 50.0 1.0 CB A:PHE484 4.4 38.6 1.0 O A:GLN477 4.5 34.4 1.0 C A:GLU481 4.5 41.2 1.0 CD2 A:LEU221 4.5 52.0 1.0 CD A:GLU481 4.6 90.4 1.0 CG A:GLN477 4.8 31.5 1.0 O A:GLU481 4.8 41.2 1.0 C17 A:SG81201 4.8 27.0 1.0 C28 A:SG81201 4.8 28.4 1.0 CG A:PHE484 4.9 38.9 1.0 NE2 A:GLN477 4.9 21.3 1.0 OE1 A:GLU481 4.9 86.4 1.0 S1 A:SG81201 5.0 53.3 1.0

C.Wang, H.Wu, T.Evron, E.Vardy, G.W.Han, X.P.Huang, S.J.Hufeisen, T.J.Mangano, D.J.Urban, V.Katritch, V.Cherezov, M.G.Caron, B.L.Roth, R.C.Stevens. Structural Basis For Smoothened Receptor Modulation and Chemoresistance to Anticancer Drugs. Nat Commun V. 5 4355 2014.
ISSN: ESSN 2041-1723
PubMed: 25008467
DOI: 10.1038/NCOMMS5355