Chlorine 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:

Fluorine

(F)

12 atoms

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

Chlorine binding site 1 out of 5 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:48.7 occ:1.00 N A:ILE173 3.0 23.3 1.0 CA A:VAL172 3.4 20.3 1.0 O A:ILE173 3.6 23.9 1.0 NE2 E:HIS149 3.6 39.2 1.0 CB A:VAL172 3.7 20.0 1.0 C A:VAL172 3.7 22.9 1.0 CD2 E:HIS149 4.0 37.3 1.0 CA A:ILE173 4.0 26.0 1.0 O A:HOH459 4.0 37.7 1.0 CG1 A:VAL172 4.0 23.5 1.0 CE1 E:HIS149 4.1 40.0 1.0 CB A:ILE173 4.2 34.2 1.0 C A:ILE173 4.2 25.1 1.0 CG1 A:ILE173 4.6 41.3 1.0 O E:HOH443 4.7 44.3 1.0 CG E:HIS149 4.7 35.2 1.0 N A:VAL172 4.7 20.4 1.0 ND1 E:HIS149 4.7 40.4 1.0 O A:PRO171 4.7 18.8 1.0 O A:VAL172 4.9 20.0 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:47.9 occ:1.00 O F:HOH578 3.0 26.1 1.0 O F:GLU247 3.1 16.8 1.0 NZ B:LYS285 3.2 38.5 1.0 O A:HOH369 3.3 27.5 1.0 CB F:THR250 3.6 16.6 1.0 CA F:GLU247 3.7 20.4 1.0 CG2 F:THR250 3.8 17.1 1.0 CG B:LYS285 3.8 23.7 1.0 C F:GLU247 3.8 17.3 1.0 CD2 F:LEU251 3.9 28.8 1.0 CB F:GLU247 4.0 24.3 1.0 O A:PRO33 4.0 35.1 1.0 CG F:GLU247 4.4 31.5 1.0 OG1 F:THR250 4.4 15.4 1.0 CE B:LYS285 4.4 31.8 1.0 CD B:LYS285 4.4 26.3 1.0 CG F:LEU251 4.5 24.1 1.0 N F:LEU251 4.6 15.7 1.0 N B:LYS285 4.7 16.8 1.0 CA F:THR250 4.7 15.8 1.0 OE2 F:GLU247 4.8 38.3 1.0 C F:THR250 4.9 16.6 1.0 C B:LYS284 4.9 16.3 1.0

Chlorine binding site 3 out of 5 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl201 b:45.3 occ:1.00 O F:HOH515 2.6 31.7 1.0 N F:VAL275 3.0 16.1 1.0 OD2 E:ASP169 3.1 23.5 1.0 CB E:ASP169 3.4 19.3 1.0 CA F:GLN274 3.6 18.8 1.0 O F:HOH517 3.6 22.9 1.0 CG E:ASP169 3.7 21.2 1.0 CG1 F:VAL275 3.7 19.3 1.0 C F:GLN274 3.7 17.9 1.0 O F:VAL275 3.8 15.6 1.0 CG2 F:VAL212 4.0 17.0 0.5 CA F:VAL275 4.0 16.2 1.0 CG F:TYR216 4.2 23.9 1.0 CB F:VAL275 4.3 17.1 1.0 CD1 F:TYR216 4.3 24.8 1.0 C F:VAL275 4.4 14.7 1.0 CB F:TYR216 4.4 22.8 1.0 CD2 F:TYR216 4.4 25.6 1.0 O B:HOH537 4.5 30.2 1.0 O F:LYS273 4.5 17.3 1.0 N F:GLN274 4.5 17.9 1.0 CB B:PRO201 4.6 16.2 1.0 CB F:GLN274 4.7 20.1 1.0 CE1 F:TYR216 4.8 24.7 1.0 CA E:ASP169 4.8 19.4 1.0 C F:LYS273 4.8 17.5 1.0 CG F:GLN274 4.8 20.1 1.0 CE2 F:TYR216 4.9 26.2 1.0 OD1 E:ASP169 4.9 21.6 1.0 O F:GLN274 5.0 16.6 1.0 CG1 F:VAL212 5.0 16.9 0.5

Chlorine binding site 4 out of 5 in the Hucaspase-6 in Complex with Inhibitor 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl202 b:52.0 occ:1.00 O E:HOH315 2.7 40.0 1.0 N E:HIS168 3.0 25.5 1.0 NE2 E:GLN167 3.7 54.0 1.0 CA E:GLN167 3.7 29.0 1.0 C E:GLN167 3.8 26.7 1.0 CB E:HIS168 3.9 31.9 1.0 CA E:HIS168 3.9 27.2 1.0 O E:HIS168 3.9 26.2 1.0 CD E:GLN167 4.1 48.8 1.0 CD2 E:HIS168 4.1 36.6 1.0 O E:ASN166 4.3 26.9 1.0 CG E:HIS168 4.3 32.8 1.0 OE1 E:GLN167 4.3 56.7 1.0 CB E:GLN167 4.3 33.2 1.0 C E:HIS168 4.4 25.5 1.0 N E:GLN167 4.8 28.4 1.0 CG E:GLN167 4.9 43.4 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Hucaspase-6 in Complex with Inhibitor 2A within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl201 b:56.2 occ:1.00 O H:HOH510 2.6 32.3 1.0 OD2 G:ASP169 3.0 22.9 1.0 N H:VAL275 3.2 18.4 1.0 CB G:ASP169 3.4 23.6 1.0 CG G:ASP169 3.6 25.2 1.0 CA H:GLN274 3.7 20.8 1.0 CG1 H:VAL275 3.8 19.7 1.0 O H:VAL275 3.8 19.9 1.0 C H:GLN274 3.9 20.7 1.0 O H:HOH525 3.9 26.9 1.0 CG2 H:VAL212 4.0 30.3 1.0 CG H:TYR216 4.0 28.7 1.0 CA H:VAL275 4.2 18.3 1.0 CD1 H:TYR216 4.2 28.2 1.0 CB H:TYR216 4.3 24.9 1.0 O D:HOH538 4.3 40.7 1.0 CD2 H:TYR216 4.3 29.6 1.0 CB H:VAL275 4.4 19.2 1.0 C H:VAL275 4.5 17.4 1.0 O H:LYS273 4.5 23.0 1.0 N H:GLN274 4.6 21.0 1.0 CE1 H:TYR216 4.6 33.4 1.0 CB D:PRO201 4.7 23.1 1.0 CE2 H:TYR216 4.7 32.9 1.0 CB H:GLN274 4.7 22.3 1.0 OD1 G:ASP169 4.8 25.1 1.0 CA G:ASP169 4.8 22.6 1.0 CG H:GLN274 4.9 21.5 1.0 C H:LYS273 4.9 21.8 1.0 CZ H:TYR216 4.9 36.1 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