Fluorine in PDB 6w7o: Ternary Complex Structure - Btk Ciap Compound 17

All present enzymatic activity of Ternary Complex Structure - Btk Ciap Compound 17:
2.3.2.27; 2.7.10.2;

The structure of Ternary Complex Structure - Btk Ciap Compound 17, PDB code: 6w7o was solved by M.F.Calabrese, J.S.Schiemer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.34 / 2.17
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.980, 56.330, 98.120, 104.98, 100.89, 90.13
R / Rfree (%)	19.6 / 24

The structure of Ternary Complex Structure - Btk Ciap Compound 17 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Ternary Complex Structure - Btk Ciap Compound 17 (pdb code 6w7o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Ternary Complex Structure - Btk Ciap Compound 17, PDB code: 6w7o:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Ternary Complex Structure - Btk Ciap Compound 17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ternary Complex Structure - Btk Ciap Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:49.3 occ:1.00 F73 A:TL7701 0.0 49.3 1.0 C72 A:TL7701 1.4 48.0 1.0 C67 A:TL7701 2.3 46.6 1.0 C71 A:TL7701 2.3 47.8 1.0 O66 A:TL7701 2.7 46.1 1.0 CD A:LYS430 3.4 48.0 1.0 CG2 A:ILE472 3.4 36.4 1.0 CD2 A:LEU542 3.5 33.8 1.0 C70 A:TL7701 3.6 47.0 1.0 C68 A:TL7701 3.6 45.5 1.0 C63 A:TL7701 3.7 44.5 1.0 OD1 A:ASP539 3.8 35.1 1.0 CE A:LYS430 3.8 57.6 1.0 C69 A:TL7701 4.1 46.1 1.0 CD1 A:LEU542 4.2 32.4 1.0 C64 A:TL7701 4.3 43.5 1.0 CB A:ILE472 4.3 36.0 1.0 NZ A:LYS430 4.3 64.2 1.0 CG1 A:ILE472 4.4 36.4 1.0 CG A:LEU542 4.5 32.0 1.0 C62 A:TL7701 4.7 43.0 1.0 F74 A:TL7701 4.7 46.9 1.0 CG A:LYS430 4.7 42.8 1.0 CG A:ASP539 4.9 34.2 1.0 CB A:LYS430 4.9 36.7 1.0 CZ A:PHE442 5.0 35.3 1.0

Fluorine binding site 2 out of 4 in the Ternary Complex Structure - Btk Ciap Compound 17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ternary Complex Structure - Btk Ciap Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:46.9 occ:1.00 F74 A:TL7701 0.0 46.9 1.0 C70 A:TL7701 1.4 47.0 1.0 C69 A:TL7701 2.3 46.1 1.0 C71 A:TL7701 2.3 47.8 1.0 N A:PHE540 3.2 24.2 1.0 CE1 A:PHE540 3.2 31.1 1.0 CZ A:PHE540 3.2 30.2 1.0 CE2 A:PHE540 3.3 32.3 1.0 CD1 A:PHE540 3.3 30.4 1.0 CE A:MET449 3.3 32.7 1.0 CD2 A:PHE540 3.3 29.8 1.0 CG A:PHE540 3.3 27.4 1.0 N A:ASP539 3.5 23.9 1.0 CA A:ASP539 3.6 23.9 1.0 C72 A:TL7701 3.6 48.0 1.0 C68 A:TL7701 3.6 45.5 1.0 C A:ASP539 3.7 27.9 1.0 O A:PHE540 3.7 25.6 1.0 CA A:PHE540 4.0 23.8 1.0 C67 A:TL7701 4.1 46.6 1.0 CB A:PHE540 4.2 25.6 1.0 C A:PHE540 4.3 26.6 1.0 C A:SER538 4.4 26.4 1.0 CD1 A:LEU542 4.5 32.4 1.0 F73 A:TL7701 4.7 49.3 1.0 O A:ASP539 4.7 28.6 1.0 CA A:SER538 4.9 21.0 1.0 SD A:MET449 5.0 36.0 1.0

Fluorine binding site 3 out of 4 in the Ternary Complex Structure - Btk Ciap Compound 17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ternary Complex Structure - Btk Ciap Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:51.6 occ:1.00 F73 B:TL7701 0.0 51.6 1.0 C72 B:TL7701 1.4 50.0 1.0 C67 B:TL7701 2.3 47.9 1.0 C71 B:TL7701 2.3 49.7 1.0 O66 B:TL7701 2.8 46.1 1.0 CD1 B:LEU542 3.3 36.5 1.0 CD B:LYS430 3.5 51.5 1.0 CG2 B:ILE472 3.5 37.1 1.0 CD1 B:ILE472 3.5 38.7 1.0 C70 B:TL7701 3.6 50.4 1.0 C68 B:TL7701 3.6 46.7 1.0 OD1 B:ASP539 3.8 33.1 1.0 C63 B:TL7701 3.8 45.7 1.0 C69 B:TL7701 4.1 48.2 1.0 CE B:LYS430 4.2 62.5 1.0 CG B:LEU542 4.2 36.1 1.0 CB B:ILE472 4.3 36.0 1.0 C64 B:TL7701 4.4 44.1 1.0 CD2 B:LEU542 4.4 39.0 1.0 CG1 B:ILE472 4.5 36.1 1.0 F74 B:TL7701 4.7 51.8 1.0 CG B:LYS430 4.7 43.2 1.0 C62 B:TL7701 4.8 45.1 1.0 CG B:ASP539 4.9 33.6 1.0 CB B:LYS430 4.9 33.7 1.0 CZ B:PHE442 5.0 34.7 1.0

Fluorine binding site 4 out of 4 in the Ternary Complex Structure - Btk Ciap Compound 17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ternary Complex Structure - Btk Ciap Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:51.8 occ:1.00 F74 B:TL7701 0.0 51.8 1.0 C70 B:TL7701 1.4 50.4 1.0 C69 B:TL7701 2.3 48.2 1.0 C71 B:TL7701 2.4 49.7 1.0 N B:PHE540 3.1 23.8 1.0 CE B:MET449 3.2 30.2 1.0 CE1 B:PHE540 3.2 30.1 1.0 CZ B:PHE540 3.3 28.8 1.0 CD1 B:PHE540 3.3 29.3 1.0 CE2 B:PHE540 3.3 30.4 1.0 CG B:PHE540 3.4 25.9 1.0 CD2 B:PHE540 3.4 27.6 1.0 N B:ASP539 3.4 23.3 1.0 CA B:ASP539 3.5 23.4 1.0 C72 B:TL7701 3.6 50.0 1.0 C B:ASP539 3.6 26.9 1.0 C68 B:TL7701 3.6 46.7 1.0 O B:PHE540 3.7 23.7 1.0 CA B:PHE540 4.0 22.8 1.0 C67 B:TL7701 4.1 47.9 1.0 CB B:PHE540 4.3 24.3 1.0 C B:SER538 4.3 26.0 1.0 C B:PHE540 4.3 25.7 1.0 O B:ASP539 4.6 26.4 1.0 F73 B:TL7701 4.7 51.6 1.0 CA B:SER538 4.9 21.5 1.0 OD1 B:ASP539 4.9 33.1 1.0 CG B:LEU542 4.9 36.1 1.0 CB B:ASP539 5.0 24.9 1.0 SD B:MET449 5.0 34.0 1.0

M.F.Calabrese, J.S.Schiemer, R.Horst, Y.Meng, J.Montgomery, Y.Xu, X.Feng, K.Borzilleri, D.P.Uccello, C.Leverett, S.Brown, Y.Che, M.F.Brown, M.M.Hayward, A.M.Gilbert, M.C.Noe. Structural Characterization of Btk:Protac:Ciap Ternary Complexes: From Snapshots to Ensembles Nat.Chem.Biol. 2020.
ISSN: ESSN 1552-4469