Fluorine in PDB 4jkv: Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent

The structure of Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent, PDB code: 4jkv was solved by C.Wang, H.Wu, V.Katritch, G.W.Han, X.Huang, W.Liu, F.Y.Siu, B.L.Roth, V.Cherezov, 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)	42.12 / 2.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.444, 98.177, 84.293, 90.00, 103.27, 90.00
R / Rfree (%)	20 / 23.1

The binding sites of Fluorine atom in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent (pdb code 4jkv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent, PDB code: 4jkv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


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 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:72.4 occ:1.00 F1 A:1KS601 0.0 72.4 1.0 C1 A:1KS601 1.3 71.1 1.0 C7 A:1KS601 2.3 69.9 1.0 C2 A:1KS601 2.5 69.9 1.0 NZ A:LYS395 3.4 95.8 1.0 O A:HOH725 3.5 61.6 1.0 CG A:LYS395 3.7 61.6 1.0 C3 A:1KS601 3.7 67.4 1.0 C6 A:1KS601 3.7 67.2 1.0 CE2 A:PHE484 3.8 68.5 1.0 CD2 A:PHE484 3.9 64.9 1.0 CZ A:PHE484 4.1 67.7 1.0 CA A:LYS395 4.1 46.1 1.0 C5 A:1KS601 4.2 66.1 1.0 CD A:LYS395 4.4 77.8 1.0 CE A:LYS395 4.4 88.0 1.0 O A:LYS395 4.4 49.2 1.0 CG A:PHE484 4.4 62.6 1.0 CB A:LYS395 4.5 48.7 1.0 CE1 A:PHE484 4.5 68.8 1.0 CD1 A:PHE484 4.7 67.6 1.0 C A:LYS395 4.8 50.2 1.0 O A:TYR394 4.9 52.1 1.0 F2 A:1KS601 5.0 71.6 1.0 C4 A:1KS601 5.0 67.0 1.0

Fluorine binding site 2 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


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 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:71.6 occ:1.00 F2 A:1KS601 0.0 71.6 1.0 C4 A:1KS601 1.3 67.0 1.0 F4 A:1KS601 2.1 64.0 1.0 F3 A:1KS601 2.2 68.0 1.0 C3 A:1KS601 2.3 67.4 1.0 C2 A:1KS601 2.7 69.9 1.0 N A:GLU481 3.1 50.7 1.0 C A:TRP480 3.2 56.0 1.0 CA A:GLU481 3.3 48.9 1.0 O A:TRP480 3.4 56.7 1.0 CG A:GLU481 3.4 52.4 1.0 CB A:TRP480 3.5 51.2 1.0 C5 A:1KS601 3.7 66.1 1.0 CG A:GLN477 3.9 49.6 1.0 CB A:GLU481 3.9 48.4 1.0 CA A:TRP480 4.0 52.6 1.0 C1 A:1KS601 4.2 71.1 1.0 O A:GLN477 4.3 55.4 1.0 CB A:PHE484 4.4 60.3 1.0 C8 A:1KS601 4.4 65.5 1.0 NE2 A:GLN477 4.4 56.3 1.0 CD A:GLN477 4.4 65.6 1.0 C A:GLU481 4.6 55.0 1.0 CD A:GLU481 4.7 64.0 1.0 C6 A:1KS601 4.8 67.2 1.0 CG A:PHE484 4.8 62.6 1.0 CG A:TRP480 4.8 53.3 1.0 O1 A:1KS601 4.9 67.1 1.0 OE2 A:GLU481 4.9 51.6 1.0 CD1 A:PHE484 4.9 67.6 1.0 CD1 A:LEU221 4.9 58.9 1.0 N1 A:1KS601 4.9 62.8 1.0 F1 A:1KS601 5.0 72.4 1.0 C9 A:1KS601 5.0 62.2 1.0 O A:GLU481 5.0 55.0 1.0

Fluorine binding site 3 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:68.0 occ:1.00 F3 A:1KS601 0.0 68.0 1.0 C4 A:1KS601 1.3 67.0 1.0 F4 A:1KS601 2.1 64.0 1.0 F2 A:1KS601 2.2 71.6 1.0 C3 A:1KS601 2.3 67.4 1.0 C5 A:1KS601 3.0 66.1 1.0 C8 A:1KS601 3.1 65.5 1.0 CD1 A:LEU221 3.1 58.9 1.0 O1 A:1KS601 3.1 67.1 1.0 C2 A:1KS601 3.4 69.9 1.0 CG A:PRO513 3.6 61.1 1.0 CD A:PRO513 3.7 58.1 1.0 CB A:TRP480 3.8 51.2 1.0 N1 A:1KS601 3.9 62.8 1.0 O A:TRP480 4.1 56.7 1.0 C A:TRP480 4.3 56.0 1.0 C6 A:1KS601 4.3 67.2 1.0 CD1 A:PHE484 4.4 67.6 1.0 CG A:LEU221 4.5 59.9 1.0 C9 A:1KS601 4.6 62.2 1.0 CA A:TRP480 4.6 52.6 1.0 CB A:PHE484 4.7 60.3 1.0 C1 A:1KS601 4.7 71.1 1.0 C10 A:1KS601 4.7 59.5 1.0 N A:GLU481 4.7 50.7 1.0 CG A:TRP480 4.8 53.3 1.0 CG A:PHE484 4.9 62.6 1.0

Fluorine binding site 4 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:64.0 occ:1.00 F4 A:1KS601 0.0 64.0 1.0 C4 A:1KS601 1.3 67.0 1.0 F3 A:1KS601 2.1 68.0 1.0 F2 A:1KS601 2.1 71.6 1.0 C3 A:1KS601 2.4 67.4 1.0 C5 A:1KS601 3.1 66.1 1.0 C8 A:1KS601 3.1 65.5 1.0 N1 A:1KS601 3.1 62.8 1.0 C9 A:1KS601 3.2 62.2 1.0 CD A:GLN477 3.3 65.6 1.0 CG A:GLN477 3.3 49.6 1.0 C2 A:1KS601 3.5 69.9 1.0 NE2 A:GLN477 3.6 56.3 1.0 OE1 A:GLN477 3.7 65.1 1.0 O1 A:1KS601 3.8 67.1 1.0 CG A:PRO513 3.9 61.1 1.0 CB A:TRP480 4.0 51.2 1.0 C10 A:1KS601 4.1 59.5 1.0 O A:TYR394 4.2 52.1 1.0 CE3 A:TRP480 4.2 53.1 1.0 C14 A:1KS601 4.3 57.3 1.0 C6 A:1KS601 4.4 67.2 1.0 CD A:PRO513 4.6 58.1 1.0 CB A:GLN477 4.7 49.6 1.0 CG A:GLU481 4.7 52.4 1.0 C1 A:1KS601 4.7 71.1 1.0 N A:GLU481 4.8 50.7 1.0 CG A:TRP480 4.8 53.3 1.0 C A:TRP480 4.8 56.0 1.0 CD2 A:TRP480 4.9 52.9 1.0

Fluorine binding site 5 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:68.0 occ:1.00 F1 B:1KS601 0.0 68.0 1.0 C1 B:1KS601 1.3 60.3 1.0 C7 B:1KS601 2.3 57.1 1.0 C2 B:1KS601 2.4 57.5 1.0 NZ B:LYS395 3.3 81.5 1.0 C6 B:1KS601 3.7 55.4 1.0 C3 B:1KS601 3.7 55.1 1.0 O B:HOH731 3.7 66.4 1.0 O B:HOH745 3.7 47.9 1.0 CE2 B:PHE484 3.8 59.9 1.0 CG B:LYS395 3.8 54.8 1.0 CD2 B:PHE484 3.9 57.8 1.0 CZ B:PHE484 4.0 57.9 1.0 CA B:LYS395 4.1 44.3 1.0 C5 B:1KS601 4.2 53.6 1.0 CG B:PHE484 4.3 55.8 1.0 CE1 B:PHE484 4.3 60.2 1.0 CD1 B:PHE484 4.4 59.8 1.0 O B:LYS395 4.4 47.5 1.0 CE B:LYS395 4.5 77.8 1.0 CD B:LYS395 4.5 69.8 1.0 CB B:LYS395 4.5 46.0 1.0 O B:TYR394 4.8 50.1 1.0 C B:LYS395 4.8 47.4 1.0 C4 B:1KS601 4.9 58.4 1.0 CD2 B:LEU303 5.0 58.2 1.0 F4 B:1KS601 5.0 61.6 1.0

Fluorine binding site 6 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:60.2 occ:1.00 F2 B:1KS601 0.0 60.2 1.0 C4 B:1KS601 1.3 58.4 1.0 F3 B:1KS601 2.1 58.1 1.0 F4 B:1KS601 2.1 61.6 1.0 C3 B:1KS601 2.3 55.1 1.0 C5 B:1KS601 3.1 53.6 1.0 O1 B:1KS601 3.1 55.0 1.0 C8 B:1KS601 3.2 54.5 1.0 CD1 B:LEU221 3.2 57.9 1.0 C2 B:1KS601 3.3 57.5 1.0 CG B:PRO513 3.7 58.0 1.0 CD B:PRO513 3.7 55.2 1.0 CB B:TRP480 3.9 53.1 1.0 O B:TRP480 3.9 56.5 1.0 CD1 B:PHE484 4.1 59.8 1.0 C B:TRP480 4.1 56.4 1.0 N1 B:1KS601 4.1 55.6 1.0 CB B:PHE484 4.3 53.9 1.0 C6 B:1KS601 4.3 55.4 1.0 CG B:PHE484 4.6 55.8 1.0 N B:GLU481 4.6 49.8 1.0 CA B:TRP480 4.6 54.2 1.0 C1 B:1KS601 4.6 60.3 1.0 CG B:LEU221 4.6 57.2 1.0 C9 B:1KS601 4.9 53.4 1.0 CG B:TRP480 4.9 55.4 1.0 C10 B:1KS601 5.0 56.0 1.0 CA B:GLU481 5.0 48.0 1.0

Fluorine binding site 7 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:58.1 occ:1.00 F3 B:1KS601 0.0 58.1 1.0 C4 B:1KS601 1.3 58.4 1.0 F2 B:1KS601 2.1 60.2 1.0 F4 B:1KS601 2.2 61.6 1.0 C3 B:1KS601 2.3 55.1 1.0 C8 B:1KS601 3.0 54.5 1.0 C5 B:1KS601 3.0 53.6 1.0 N1 B:1KS601 3.2 55.6 1.0 C9 B:1KS601 3.4 53.4 1.0 CG B:GLN477 3.5 57.0 1.0 C2 B:1KS601 3.5 57.5 1.0 O1 B:1KS601 3.6 55.0 1.0 NE2 B:GLN477 3.6 50.5 1.0 CD B:GLN477 3.6 66.4 1.0 CG B:PRO513 3.7 58.0 1.0 CB B:TRP480 4.1 53.1 1.0 C10 B:1KS601 4.1 56.0 1.0 O B:TYR394 4.3 50.1 1.0 C6 B:1KS601 4.3 55.4 1.0 C14 B:1KS601 4.3 54.8 1.0 OE1 B:GLN477 4.4 70.1 1.0 CE3 B:TRP480 4.5 55.0 1.0 CD B:PRO513 4.5 55.2 1.0 C1 B:1KS601 4.7 60.3 1.0 CG B:GLU481 4.8 50.9 1.0 C B:TRP480 4.8 56.4 1.0 N B:GLU481 4.8 49.8 1.0 CB B:GLN477 4.9 49.9 1.0 CB B:PRO513 4.9 54.4 1.0 CG B:TRP480 5.0 55.4 1.0

Fluorine binding site 8 out of 8 in the Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of the Human Smoothened 7TM Receptor in Complex with An Antitumor Agent within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:61.6 occ:1.00 F4 B:1KS601 0.0 61.6 1.0 C4 B:1KS601 1.3 58.4 1.0 F2 B:1KS601 2.1 60.2 1.0 F3 B:1KS601 2.2 58.1 1.0 C3 B:1KS601 2.3 55.1 1.0 C2 B:1KS601 2.7 57.5 1.0 N B:GLU481 3.0 49.8 1.0 CA B:GLU481 3.2 48.0 1.0 C B:TRP480 3.2 56.4 1.0 CG B:GLU481 3.4 50.9 1.0 O B:TRP480 3.4 56.5 1.0 CB B:TRP480 3.7 53.1 1.0 C5 B:1KS601 3.7 53.6 1.0 CB B:GLU481 3.9 48.1 1.0 CA B:TRP480 4.1 54.2 1.0 C1 B:1KS601 4.2 60.3 1.0 CB B:PHE484 4.2 53.9 1.0 CG B:GLN477 4.2 57.0 1.0 NE2 B:GLN477 4.2 50.5 1.0 O B:GLN477 4.3 53.6 1.0 C8 B:1KS601 4.4 54.5 1.0 C B:GLU481 4.5 50.5 1.0 CD B:GLN477 4.6 66.4 1.0 CD B:GLU481 4.7 64.8 1.0 CG B:PHE484 4.7 55.8 1.0 CD1 B:PHE484 4.8 59.8 1.0 O1 B:1KS601 4.8 55.0 1.0 C6 B:1KS601 4.8 55.4 1.0 OE2 B:GLU481 4.9 56.9 1.0 O B:GLU481 4.9 49.6 1.0 O B:HOH731 5.0 66.4 1.0 F1 B:1KS601 5.0 68.0 1.0 O B:TYR394 5.0 50.1 1.0

C.Wang, H.Wu, V.Katritch, G.W.Han, X.P.Huang, W.Liu, F.Y.Siu, B.L.Roth, V.Cherezov, R.C.Stevens. Structure of the Human Smoothened Receptor Bound to An Antitumour Agent. Nature V. 497 338 2013.
ISSN: ISSN 0028-0836
PubMed: 23636324
DOI: 10.1038/NATURE12167