Fluorine in PDB 8eg6: Hucaspase-6 in Complex with Inhibitor 2A

The structure of Hucaspase-6 in Complex with Inhibitor 2A, PDB code: 8eg6 was solved by Y.Zhao, P.Fan, J.Liu, Y.Wang, K.Van Horn, D.Wang, D.Medina-Cleghorn, P.Lee, C.Bryant, C.Altobelli, P.Jaishankar, R.A.Ng, A.J.Ambrose, Y.Tang, M.R.Arkin, A.R.Renslo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.38 / 1.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.58, 60.73, 101.7, 90, 91.04, 90
R / Rfree (%)	16.5 / 20.1

The structure of Hucaspase-6 in Complex with Inhibitor 2A also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Hucaspase-6 in Complex with Inhibitor 2A (pdb code 8eg6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Hucaspase-6 in Complex with Inhibitor 2A, PDB code: 8eg6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:33.1 occ:1.00 F1 B:US9401 0.0 33.1 1.0 C6 B:US9401 1.3 34.1 1.0 F2 B:US9401 2.1 32.4 1.0 F3 B:US9401 2.2 37.2 1.0 O2 B:US9401 2.3 32.8 1.0 C5 B:US9401 2.8 28.4 1.0 C7 B:US9401 3.1 24.4 1.0 CB B:ARG220 3.2 30.7 1.0 N B:SER226 3.6 22.2 1.0 CD B:ARG220 3.7 45.2 1.0 C4 B:US9401 3.7 29.8 1.0 CA B:SER226 3.8 19.4 1.0 CB B:SER226 3.8 19.0 1.0 O A:ARG65 3.9 24.6 1.0 CG B:ARG220 4.0 35.9 1.0 C B:GLY225 4.0 26.5 1.0 C8 B:US9401 4.2 25.2 1.0 OD2 A:ASP70 4.4 21.4 1.0 O B:GLY225 4.5 22.8 1.0 CA B:ARG220 4.5 27.3 1.0 CA B:GLY225 4.5 27.5 1.0 O A:HOH313 4.6 21.2 1.0 C A:GLY66 4.7 21.5 1.0 C3 B:US9401 4.7 29.7 1.0 N A:THR67 4.7 21.8 1.0 NH2 A:ARG64 4.7 18.4 1.0 CA A:GLY66 4.8 23.2 1.0 C A:ARG65 4.8 24.4 1.0 OG B:SER226 4.8 19.9 1.0 C2 B:US9401 4.9 26.6 1.0 O A:HOH397 4.9 46.1 1.0

Fluorine binding site 2 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:32.4 occ:1.00 F2 B:US9401 0.0 32.4 1.0 C6 B:US9401 1.3 34.1 1.0 F1 B:US9401 2.1 33.1 1.0 F3 B:US9401 2.1 37.2 1.0 O2 B:US9401 2.2 32.8 1.0 C5 B:US9401 2.7 28.4 1.0 O A:ARG65 3.0 24.6 1.0 C4 B:US9401 3.0 29.8 1.0 C A:ARG64 3.3 23.7 1.0 O A:ARG64 3.5 23.3 1.0 O A:HOH397 3.5 46.1 1.0 CA A:ARG64 3.6 22.1 1.0 CD B:ARG220 3.6 45.2 1.0 C A:ARG65 3.7 24.4 1.0 CB A:ARG64 3.7 21.2 1.0 C7 B:US9401 3.8 24.4 1.0 N A:ARG65 3.8 23.5 1.0 C3 B:US9401 4.2 29.7 1.0 N A:THR67 4.2 21.8 1.0 CA A:ARG65 4.4 27.4 1.0 N A:GLY66 4.4 22.6 1.0 NH2 A:ARG64 4.5 18.4 1.0 CG A:ARG64 4.5 20.8 1.0 CB B:ARG220 4.5 30.7 1.0 CZ A:ARG64 4.6 18.0 1.0 CG B:ARG220 4.6 35.9 1.0 C A:GLY66 4.6 21.5 1.0 CA A:GLY66 4.6 23.2 1.0 NE B:ARG220 4.7 53.3 1.0 NE A:ARG64 4.7 19.8 1.0 CB A:THR67 4.8 19.7 1.0 C8 B:US9401 4.8 25.2 1.0 CA A:THR67 4.9 19.9 1.0 C2 B:US9401 5.0 26.6 1.0 O A:HOH407 5.0 37.0 1.0 N A:ARG64 5.0 23.8 1.0

Fluorine binding site 3 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:37.2 occ:1.00 F3 B:US9401 0.0 37.2 1.0 C6 B:US9401 1.3 34.1 1.0 F2 B:US9401 2.1 32.4 1.0 F1 B:US9401 2.2 33.1 1.0 O2 B:US9401 2.2 32.8 1.0 O A:HOH313 3.1 21.2 1.0 N A:THR67 3.3 21.8 1.0 NH2 A:ARG64 3.3 18.4 1.0 CA A:THR67 3.3 19.9 1.0 CB A:THR67 3.4 19.7 1.0 C5 B:US9401 3.5 28.4 1.0 CZ A:ARG64 3.7 18.0 1.0 C A:GLY66 3.8 21.5 1.0 O A:ARG64 3.8 23.3 1.0 OD2 A:ASP70 3.9 21.4 1.0 OG1 A:THR67 3.9 20.6 1.0 NH1 A:ARG64 4.0 19.0 1.0 O A:ARG65 4.2 24.6 1.0 CB A:ARG64 4.2 21.2 1.0 O A:GLY66 4.3 23.6 1.0 C A:ARG64 4.3 23.7 1.0 C7 B:US9401 4.3 24.4 1.0 C4 B:US9401 4.4 29.8 1.0 CA A:GLY66 4.5 23.2 1.0 NE A:ARG64 4.5 19.8 1.0 C A:ARG65 4.6 24.4 1.0 N B:SER226 4.6 22.2 1.0 CA A:ARG64 4.6 22.1 1.0 CG2 A:THR67 4.7 19.5 1.0 CG A:ASP70 4.7 21.6 1.0 N A:GLY66 4.7 22.6 1.0 CB B:SER226 4.7 19.0 1.0 C A:THR67 4.8 22.1 1.0

Fluorine binding site 4 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ D:F401 b:41.5 occ:1.00 F1 D:US9401 0.0 41.5 1.0 C6 D:US9401 1.3 46.0 1.0 F2 D:US9401 2.1 45.0 1.0 F3 D:US9401 2.2 50.3 1.0 O2 D:US9401 2.2 43.0 1.0 C5 D:US9401 2.7 37.1 1.0 CB D:ARG220 3.1 37.7 1.0 C7 D:US9401 3.1 33.0 1.0 N D:SER226 3.4 24.9 1.0 CD D:ARG220 3.5 47.0 1.0 C4 D:US9401 3.5 35.5 1.0 CA D:SER226 3.7 24.7 1.0 C D:GLY225 3.7 28.9 1.0 CB D:SER226 3.8 22.7 1.0 CG D:ARG220 3.8 41.2 1.0 O C:ARG65 4.0 33.4 1.0 C8 D:US9401 4.2 31.8 1.0 O D:GLY225 4.2 29.0 1.0 CA D:GLY225 4.2 35.4 1.0 CA D:ARG220 4.3 34.1 1.0 OD2 C:ASP70 4.5 30.3 1.0 C3 D:US9401 4.5 35.4 1.0 O C:HOH208 4.7 22.1 1.0 NH2 D:ARG220 4.8 55.9 1.0 NE D:ARG220 4.8 55.2 1.0 C C:GLY66 4.8 29.2 1.0 NH2 C:ARG64 4.8 19.0 1.0 C2 D:US9401 4.8 32.6 1.0 N C:THR67 4.8 27.4 1.0 OG D:SER226 4.9 24.2 1.0 C C:ARG65 4.9 30.3 1.0 CA C:GLY66 4.9 29.6 1.0

Fluorine binding site 5 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ D:F401 b:45.0 occ:1.00 F2 D:US9401 0.0 45.0 1.0 C6 D:US9401 1.3 46.0 1.0 F3 D:US9401 2.1 50.3 1.0 F1 D:US9401 2.1 41.5 1.0 O2 D:US9401 2.2 43.0 1.0 C5 D:US9401 2.9 37.1 1.0 C4 D:US9401 3.0 35.5 1.0 O C:ARG65 3.2 33.4 1.0 C C:ARG64 3.2 26.3 1.0 O C:ARG64 3.2 24.9 1.0 CA C:ARG64 3.5 25.8 1.0 CB C:ARG64 3.6 24.3 1.0 NH2 D:ARG220 3.7 55.9 1.0 C C:ARG65 3.7 30.3 1.0 N C:ARG65 3.8 31.4 1.0 CD D:ARG220 3.9 47.0 1.0 N C:THR67 3.9 27.4 1.0 C7 D:US9401 4.0 33.0 1.0 NH2 C:ARG64 4.2 19.0 1.0 C3 D:US9401 4.3 35.4 1.0 CZ C:ARG64 4.3 19.9 1.0 N C:GLY66 4.4 30.3 1.0 C C:GLY66 4.4 29.2 1.0 CB C:THR67 4.4 25.4 1.0 CG C:ARG64 4.4 22.5 1.0 CA C:ARG65 4.5 35.7 1.0 CA C:THR67 4.5 24.7 1.0 CA C:GLY66 4.5 29.6 1.0 NE C:ARG64 4.6 20.9 1.0 NH1 C:ARG64 4.7 21.1 1.0 CZ D:ARG220 4.7 61.8 1.0 CB D:ARG220 4.7 37.7 1.0 NE D:ARG220 4.8 55.2 1.0 O C:HOH208 4.8 22.1 1.0 CG D:ARG220 4.9 41.2 1.0 N C:ARG64 4.9 26.3 1.0

Fluorine binding site 6 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ D:F401 b:50.3 occ:1.00 F3 D:US9401 0.0 50.3 1.0 C6 D:US9401 1.3 46.0 1.0 F2 D:US9401 2.1 45.0 1.0 F1 D:US9401 2.2 41.5 1.0 O2 D:US9401 2.2 43.0 1.0 O C:HOH208 3.0 22.1 1.0 N C:THR67 3.3 27.4 1.0 CA C:THR67 3.3 24.7 1.0 OD2 C:ASP70 3.4 30.3 1.0 C5 D:US9401 3.5 37.1 1.0 NH2 C:ARG64 3.6 19.0 1.0 CB C:THR67 3.6 25.4 1.0 C C:GLY66 3.6 29.2 1.0 N D:SER226 4.0 24.9 1.0 O C:GLY66 4.0 30.1 1.0 OG1 C:THR67 4.0 23.0 1.0 CZ C:ARG64 4.1 19.9 1.0 O C:ARG64 4.1 24.9 1.0 CG C:ASP70 4.2 28.0 1.0 C7 D:US9401 4.3 33.0 1.0 NH1 C:ARG64 4.3 21.1 1.0 C4 D:US9401 4.3 35.5 1.0 CB D:SER226 4.3 22.7 1.0 O C:ARG65 4.3 33.4 1.0 CA C:GLY66 4.4 29.6 1.0 CA D:GLY225 4.5 35.4 1.0 C D:GLY225 4.5 28.9 1.0 CA D:SER226 4.6 24.7 1.0 C C:ARG64 4.7 26.3 1.0 CB C:ARG64 4.7 24.3 1.0 C C:THR67 4.7 26.4 1.0 C C:ARG65 4.7 30.3 1.0 N C:GLY66 4.8 30.3 1.0 OG D:SER226 4.9 24.2 1.0 OD1 C:ASP70 4.9 29.4 1.0 CB C:ASP70 4.9 26.0 1.0 CG2 C:THR67 4.9 24.5 1.0 NE C:ARG64 4.9 20.9 1.0

Fluorine binding site 7 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ F:F401 b:27.1 occ:1.00 F1 F:US9401 0.0 27.1 1.0 C6 F:US9401 1.3 32.4 1.0 F2 F:US9401 2.1 31.2 1.0 F3 F:US9401 2.1 31.8 1.0 O2 F:US9401 2.2 30.4 1.0 C5 F:US9401 2.8 27.6 1.0 CB F:ARG220 3.2 25.5 1.0 C7 F:US9401 3.2 26.9 1.0 N F:SER226 3.4 19.5 1.0 O F:HOH514 3.5 39.1 1.0 CD F:ARG220 3.6 32.9 1.0 C4 F:US9401 3.7 29.4 1.0 CA F:SER226 3.7 17.8 1.0 C F:GLY225 3.7 22.7 1.0 CB F:SER226 3.8 19.3 1.0 O E:ARG65 3.9 25.4 1.0 CG F:ARG220 4.0 27.3 1.0 CA F:GLY225 4.2 28.3 1.0 O F:GLY225 4.3 22.4 1.0 C8 F:US9401 4.4 24.9 1.0 OD2 E:ASP70 4.4 25.7 1.0 CA F:ARG220 4.4 23.0 1.0 C3 F:US9401 4.7 26.4 1.0 C E:GLY66 4.7 20.7 1.0 N E:THR67 4.7 19.9 1.0 C E:ARG65 4.8 24.5 1.0 O E:HOH313 4.8 19.0 1.0 NE F:ARG220 4.8 43.9 1.0 NH2 E:ARG64 4.8 16.9 1.0 OG F:SER226 4.9 19.1 1.0 CA E:GLY66 4.9 22.3 1.0 NH2 F:ARG220 4.9 41.1 1.0 C2 F:US9401 4.9 23.4 1.0

Fluorine binding site 8 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ F:F401 b:31.2 occ:1.00 F2 F:US9401 0.0 31.2 1.0 C6 F:US9401 1.3 32.4 1.0 F1 F:US9401 2.1 27.1 1.0 F3 F:US9401 2.1 31.8 1.0 O2 F:US9401 2.2 30.4 1.0 C5 F:US9401 2.8 27.6 1.0 C4 F:US9401 2.9 29.4 1.0 O E:ARG65 3.1 25.4 1.0 C E:ARG64 3.2 22.2 1.0 O E:ARG64 3.4 19.6 1.0 CA E:ARG64 3.4 21.2 1.0 CB E:ARG64 3.5 19.9 1.0 NH2 F:ARG220 3.7 41.1 1.0 N E:ARG65 3.7 25.1 1.0 C E:ARG65 3.8 24.5 1.0 CD F:ARG220 3.8 32.9 1.0 C7 F:US9401 4.0 26.9 1.0 N E:THR67 4.1 19.9 1.0 C3 F:US9401 4.2 26.4 1.0 O F:HOH514 4.3 39.1 1.0 NH2 E:ARG64 4.4 16.9 1.0 CZ E:ARG64 4.4 15.3 1.0 CG E:ARG64 4.4 18.7 1.0 CA E:ARG65 4.5 27.9 1.0 N E:GLY66 4.5 22.3 1.0 CZ F:ARG220 4.5 48.3 1.0 NE F:ARG220 4.6 43.9 1.0 CB E:THR67 4.6 19.6 1.0 NE E:ARG64 4.6 16.6 1.0 C E:GLY66 4.6 20.7 1.0 CB F:ARG220 4.7 25.5 1.0 CA E:THR67 4.7 20.1 1.0 CA E:GLY66 4.7 22.3 1.0 NH1 E:ARG64 4.8 17.4 1.0 CG F:ARG220 4.9 27.3 1.0 N E:ARG64 4.9 22.6 1.0 C8 F:US9401 4.9 24.9 1.0 C2 F:US9401 5.0 23.4 1.0

Fluorine binding site 9 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ F:F401 b:31.8 occ:1.00 F3 F:US9401 0.0 31.8 1.0 C6 F:US9401 1.3 32.4 1.0 F2 F:US9401 2.1 31.2 1.0 F1 F:US9401 2.1 27.1 1.0 O2 F:US9401 2.2 30.4 1.0 O E:HOH313 3.1 19.0 1.0 N E:THR67 3.3 19.9 1.0 CA E:THR67 3.3 20.1 1.0 CB E:THR67 3.4 19.6 1.0 NH2 E:ARG64 3.5 16.9 1.0 C5 F:US9401 3.5 27.6 1.0 OD2 E:ASP70 3.6 25.7 1.0 C E:GLY66 3.7 20.7 1.0 CZ E:ARG64 3.9 15.3 1.0 O E:ARG64 3.9 19.6 1.0 OG1 E:THR67 4.0 18.8 1.0 NH1 E:ARG64 4.1 17.4 1.0 O E:GLY66 4.2 21.2 1.0 O E:ARG65 4.2 25.4 1.0 N F:SER226 4.2 19.5 1.0 C4 F:US9401 4.3 29.4 1.0 C7 F:US9401 4.4 26.9 1.0 CG E:ASP70 4.4 22.5 1.0 CB E:ARG64 4.4 19.9 1.0 C E:ARG64 4.4 22.2 1.0 CB F:SER226 4.4 19.3 1.0 CA E:GLY66 4.5 22.3 1.0 C E:ARG65 4.6 24.5 1.0 NE E:ARG64 4.7 16.6 1.0 CA F:GLY225 4.7 28.3 1.0 O F:HOH514 4.7 39.1 1.0 CG2 E:THR67 4.8 17.9 1.0 N E:GLY66 4.8 22.3 1.0 C E:THR67 4.8 20.5 1.0 C F:GLY225 4.8 22.7 1.0 CA F:SER226 4.8 17.8 1.0 CA E:ARG64 4.8 21.2 1.0

Fluorine binding site 10 out of 12 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ H:F401 b:42.5 occ:1.00 F1 H:US9401 0.0 42.5 1.0 C6 H:US9401 1.3 42.7 1.0 F3 H:US9401 2.1 45.0 1.0 F2 H:US9401 2.1 41.4 1.0 O2 H:US9401 2.2 40.1 1.0 C5 H:US9401 2.8 33.4 1.0 CB H:ARG220 3.2 29.5 1.0 C7 H:US9401 3.2 33.4 1.0 N H:SER226 3.3 23.9 1.0 CA H:SER226 3.6 23.3 1.0 C H:GLY225 3.6 30.9 1.0 CD H:ARG220 3.7 39.8 1.0 O H:HOH505 3.7 43.0 1.0 C4 H:US9401 3.7 30.7 1.0 CB H:SER226 3.7 22.5 1.0 CG H:ARG220 4.0 34.4 1.0 CA H:GLY225 4.1 34.0 1.0 O H:GLY225 4.1 29.5 1.0 OD2 G:ASP70 4.3 23.4 1.0 O G:ARG65 4.3 30.3 1.0 C8 H:US9401 4.4 30.4 1.0 CA H:ARG220 4.4 28.1 1.0 C G:GLY66 4.7 26.6 1.0 O G:HOH316 4.7 20.9 1.0 C3 H:US9401 4.7 32.9 1.0 NE H:ARG220 4.7 46.3 1.0 N G:THR67 4.8 26.4 1.0 OG H:SER226 4.8 20.4 1.0 NH2 G:ARG64 4.8 20.0 1.0 NH2 H:ARG220 4.8 48.6 1.0 CA G:GLY66 4.9 28.8 1.0 C2 H:US9401 5.0 32.7 1.0

K.S.Van Horn, D.Wang, D.Medina-Cleghorn, P.S.Lee, C.Bryant, C.Altobelli, P.Jaishankar, K.K.Leung, R.A.Ng, A.J.Ambrose, Y.Tang, M.R.Arkin, A.R.Renslo. Engaging A Non-Catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37104712
DOI: 10.1021/JACS.2C12240