Chlorine in PDB 4jr2: Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk

All present enzymatic activity of Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk:
3.4.22.60;

The structure of Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk, PDB code: 4jr2 was solved by N.D.Thomsen, J.A.Wells, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.87 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.493, 88.663, 88.891, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 19.7

The binding sites of Chlorine atom in the Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk (pdb code 4jr2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk, PDB code: 4jr2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:24.6 occ:1.00 O A:HOH546 2.9 28.1 1.0 O A:HOH566 3.1 37.1 1.0 N A:GLY89 3.1 15.7 1.0 NZ A:LYS76 3.2 27.1 1.0 N A:ASP91 3.3 15.4 1.0 CE A:LYS76 3.4 23.4 1.0 CB A:ASP91 3.6 17.4 1.0 N A:THR90 3.6 16.9 1.0 CG A:ASP91 3.6 22.5 1.0 OD2 A:ASP91 3.6 24.8 1.0 CD A:LYS76 3.8 18.9 1.0 CA A:GLY89 3.9 15.5 1.0 C A:GLY89 3.9 16.4 1.0 CA A:ASN88 3.9 16.8 1.0 C A:ASN88 4.0 16.5 1.0 CA A:ASP91 4.0 16.0 1.0 O A:ARG87 4.1 15.9 1.0 O A:HOH641 4.3 30.3 1.0 OD1 A:ASP91 4.3 22.1 1.0 C A:THR90 4.3 14.7 1.0 CG2 A:THR90 4.4 13.2 1.0 CA A:THR90 4.4 14.1 1.0 OD1 A:ASN88 4.6 28.4 1.0 CG A:LYS76 4.7 17.9 1.0 O A:GLY89 4.7 14.8 1.0 N A:LYS92 4.8 16.3 1.0 N A:ASN88 4.9 18.1 1.0 C A:ARG87 4.9 16.6 1.0 CB A:ASN88 4.9 20.8 1.0 C A:ASP91 5.0 17.1 1.0

Chlorine binding site 2 out of 2 in the Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Procaspase-7/Caspase-7 Heterodimer Bound to Ac-Devd-Cmk within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:24.2 occ:1.00 O B:HOH662 2.5 31.7 1.0 N B:GLY89 3.1 12.7 1.0 NZ B:LYS76 3.1 23.4 1.0 O B:HOH563 3.3 33.2 1.0 N B:ASP91 3.3 12.6 1.0 CE B:LYS76 3.4 20.9 1.0 CB B:ASP91 3.6 16.4 1.0 N B:THR90 3.6 11.2 1.0 CG B:ASP91 3.7 17.2 1.0 OD2 B:ASP91 3.8 20.9 1.0 CA B:GLY89 3.8 16.7 1.0 CD B:LYS76 3.8 15.2 1.0 C B:GLY89 3.9 13.0 1.0 CA B:ASN88 4.0 14.1 1.0 C B:ASN88 4.0 11.7 1.0 CA B:ASP91 4.0 14.5 1.0 O B:ARG87 4.1 12.2 1.0 O B:HOH614 4.2 36.2 1.0 O B:HOH596 4.2 34.7 1.0 C B:THR90 4.3 11.1 1.0 OD1 B:ASP91 4.3 15.7 1.0 O B:HOH589 4.4 35.5 1.0 CA B:THR90 4.4 10.1 1.0 CG2 B:THR90 4.4 12.7 1.0 OD1 B:ASN88 4.6 22.1 1.0 O B:GLY89 4.7 14.4 1.0 CG B:LYS76 4.7 11.4 1.0 N B:LYS92 4.7 14.0 1.0 C B:ARG87 4.8 13.7 1.0 N B:ASN88 4.9 13.9 1.0 C B:ASP91 4.9 15.5 1.0 CB B:ASN88 5.0 15.6 1.0

N.D.Thomsen, J.T.Koerber, J.A.Wells. Structural Snapshots Reveal Distinct Mechanisms of Procaspase-3 and -7 Activation. Proc.Natl.Acad.Sci.Usa V. 110 8477 2013.
ISSN: ISSN 0027-8424
PubMed: 23650375
DOI: 10.1073/PNAS.1306759110