Chlorine in PDB 3hd3: High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047

All present enzymatic activity of High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047:
3.4.22.51;

The structure of High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047, PDB code: 3hd3 was solved by I.D.Kerr, M.Debnath, L.S.Brinen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.93 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.687, 72.493, 60.930, 90.00, 89.79, 90.00
R / Rfree (%)	14.3 / 17.6

The binding sites of Chlorine atom in the High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047 (pdb code 3hd3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047, PDB code: 3hd3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl216 b:22.2 occ:1.00 CL22 A:25B216 0.0 22.2 1.0 C43 A:25B216 1.8 13.3 1.0 C44 A:25B216 2.7 9.2 1.0 C42 A:25B216 2.7 10.9 1.0 O A:HOH234 3.5 5.7 1.0 OG A:SER61 3.6 4.6 1.0 O A:HOH232 3.7 29.0 1.0 CB A:SER61 3.9 3.8 1.0 C45 A:25B216 4.0 12.8 1.0 C41 A:25B216 4.0 6.4 1.0 O A:HOH340 4.2 5.2 1.0 O A:SER64 4.4 5.7 1.0 O A:GLY65 4.5 3.5 1.0 C40 A:25B216 4.5 9.3 1.0 C A:GLY65 4.7 2.7 1.0

Chlorine binding site 2 out of 2 in the High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Crystal Structure of Cruzain Bound to the Vinyl Sulfone Inhibitor Smdc-256047 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl216 b:19.6 occ:1.00 CL22 B:25B216 0.0 19.6 1.0 C43 B:25B216 1.8 13.2 1.0 C44 B:25B216 2.7 10.1 1.0 C42 B:25B216 2.7 9.6 1.0 O B:HOH254 3.6 3.7 1.0 O A:ALA4 3.7 2.0 1.0 OG B:SER61 3.7 4.0 1.0 O A:HOH274 3.8 21.8 1.0 CB A:PRO2 3.9 4.7 1.0 C45 B:25B216 4.0 11.3 1.0 C41 B:25B216 4.1 8.5 1.0 CG A:PRO2 4.1 7.6 1.0 CB B:SER61 4.1 4.6 1.0 O A:HOH387 4.2 20.1 1.0 O B:HOH249 4.3 5.0 1.0 CG2 A:VAL5 4.5 5.2 1.0 O B:SER64 4.5 5.9 1.0 C40 B:25B216 4.5 7.7 1.0 O B:GLY65 4.7 3.4 1.0 O A:HOH389 4.8 8.8 1.0 C B:GLY65 4.8 2.6 1.0 NH1 A:ARG10 4.9 24.3 1.0 C A:ALA4 4.9 2.7 1.0 O A:HOH237 5.0 9.9 1.0

C.Bryant, I.D.Kerr, M.Debnath, K.K.Ang, J.Ratnam, R.S.Ferreira, P.Jaishankar, D.Zhao, M.R.Arkin, J.H.Mckerrow, L.S.Brinen, A.R.Renslo. Novel Non-Peptidic Vinylsulfones Targeting the S2 and S3 Subsites of Parasite Cysteine Proteases. Bioorg.Med.Chem.Lett. V. 19 6218 2009.
ISSN: ISSN 0960-894X
PubMed: 19773167
DOI: 10.1016/J.BMCL.2009.08.098