Chlorine in PDB 5d63: Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation

The structure of Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation, PDB code: 5d63 was solved by G.Cordara, U.Krengel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.42 / 1.65
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.066, 121.066, 99.950, 90.00, 90.00, 120.00
R / Rfree (%)	16.2 / 18.7

The structure of Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation (pdb code 5d63). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation, PDB code: 5d63:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl315 b:44.8 occ:1.00 N A:SER129 3.1 13.3 1.0 OG A:SER129 3.2 14.8 1.0 CA A:ASP128 3.7 11.9 1.0 O A:GLY127 3.7 13.1 1.0 CB A:SER129 3.8 14.4 1.0 C A:ASP128 3.9 11.3 1.0 OD1 A:ASP128 4.0 14.8 1.0 CA A:SER129 4.0 12.2 1.0 C A:GLY127 4.4 10.8 1.0 N A:ASP128 4.6 11.5 1.0 CB A:ASP128 4.6 12.8 1.0 CG A:ASP128 4.6 17.2 1.0 O A:HOH537 4.7 21.0 1.0 N A:SER130 4.8 11.4 1.0 C A:SER129 4.9 12.8 1.0

Chlorine binding site 2 out of 3 in the Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl316 b:34.9 occ:1.00 N A:GLY145 2.9 11.8 1.0 O A:HOH618 3.4 20.5 1.0 CA A:GLU144 3.5 11.4 1.0 C A:GLU144 3.7 11.9 1.0 CB A:GLU144 3.7 11.9 1.0 CA A:GLY145 3.8 14.2 1.0 N A:GLU144 4.8 12.3 1.0 O A:ASP143 4.8 11.9 1.0 O A:GLU144 4.9 13.0 1.0 C A:GLY145 4.9 14.5 1.0 N A:ASN146 4.9 11.8 1.0

Chlorine binding site 3 out of 3 in the Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Moa-Z-Vad-Fmk Inhibitor Complex, Direct/Inverted Dual Orientation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl317 b:45.0 occ:1.00 OE2 A:GLU51 2.3 13.2 0.3 O A:HOH544 2.8 12.9 1.0 OE1 A:GLU51 3.2 15.8 0.7 O A:ASN237 3.2 13.6 1.0 CD A:GLU51 3.3 12.3 0.3 O A:HOH652 3.4 22.7 1.0 CD2 A:LEU49 3.5 22.2 1.0 CG A:GLU51 3.5 12.1 0.3 CB A:ALA91 3.8 19.6 1.0 NH2 A:ARG5 4.1 12.7 1.0 C A:ASN237 4.1 12.8 1.0 O A:HOH616 4.1 13.2 1.0 CA A:GLY238 4.2 12.0 1.0 CD A:GLU51 4.3 14.5 0.7 OE1 A:GLU51 4.4 12.8 0.3 N A:GLY238 4.5 12.1 1.0 CG A:LEU49 4.6 17.6 1.0 O A:HOH547 4.7 11.8 1.0 CB A:GLU51 4.8 12.2 0.3 CG A:GLU51 4.8 15.1 0.7 CB A:GLU51 4.8 13.7 0.7 OH A:TYR70 4.9 13.6 1.0 CA A:ALA91 5.0 16.4 1.0

G.Cordara, A.Van Eerde, E.M.Grahn, H.C.Winter, I.J.Goldstein, U.Krengel. An Unusual Member of the Papain Superfamily: Mapping the Catalytic Cleft of the Marasmius Oreades Agglutinin (Moa) with A Caspase Inhibitor. Plos One V. 11 49407 2016.
ISSN: ESSN 1932-6203
PubMed: 26901797
DOI: 10.1371/JOURNAL.PONE.0149407