Atomistry » Fluorine » PDB 6w2a-6wkd » 6w7o
Atomistry »
  Fluorine »
    PDB 6w2a-6wkd »
      6w7o »

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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 6w7o:

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

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

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 6w7o

Go back to Fluorine Binding Sites List in 6w7o
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 6w7o

Go back to Fluorine Binding Sites List in 6w7o
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 6w7o

Go back to Fluorine Binding Sites List in 6w7o
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 6w7o

Go back to Fluorine Binding Sites List in 6w7o
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

Reference:

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
Page generated: Tue Jul 15 17:04:13 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy