Chlorine in PDB 6vj8: Crystal Structure of Glpg in Complex with Peptide Chloromethylketone Inhibitor

The structure of Crystal Structure of Glpg in Complex with Peptide Chloromethylketone Inhibitor, PDB code: 6vj8 was solved by S.Urban, S.Cho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 2.30
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	110.049, 110.049, 127.311, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 25.2

The binding sites of Chlorine atom in the Crystal Structure of Glpg in Complex with Peptide Chloromethylketone Inhibitor (pdb code 6vj8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Glpg in Complex with Peptide Chloromethylketone Inhibitor, PDB code: 6vj8:

Chlorine binding site 1 out of 1 in the Crystal Structure of Glpg in Complex with Peptide Chloromethylketone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Glpg in Complex with Peptide Chloromethylketone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:60.9 occ:1.00 CL B:QZA501 0.0 60.9 1.0 C1 B:QZA501 1.7 88.2 1.0 C B:QZA501 2.6 55.7 1.0 CA B:QZA501 3.0 59.6 1.0 OG A:SER201 3.0 48.9 1.0 CE A:MET249 3.2 85.0 1.0 NE2 A:HIS254 3.3 82.2 1.0 N B:QZA501 3.4 56.1 1.0 CB A:SER201 3.4 52.7 1.0 CE1 A:HIS254 3.8 86.1 1.0 O B:QZA501 4.0 59.5 1.0 C B:MET500 4.0 56.9 1.0 SD A:MET249 4.0 85.9 1.0 O B:MET500 4.2 60.3 1.0 CH2 A:TRP236 4.2 90.5 1.0 CZ3 A:TRP236 4.3 82.4 1.0 O A:HOH318 4.3 83.7 1.0 CD2 A:HIS254 4.4 89.1 1.0 CB B:QZA501 4.6 55.7 1.0 NE2 A:HIS150 4.7 57.2 1.0 CD2 A:HIS150 4.7 55.9 1.0 OD1 A:ASN154 4.8 53.2 1.0 CB B:MET500 4.9 62.6 1.0 CA A:SER201 4.9 51.3 1.0 ND1 A:HIS254 5.0 84.9 1.0

S.Gandhi, R.P.Baker, S.Cho, S.Stanchev, K.Strisovsky, S.Urban. Designed Parasite-Selective Rhomboid Inhibitors Block Invasion and Clear Blood-Stage Malaria. Cell Chem Biol V. 27 1410 2020.
ISSN: ESSN 2451-9456
PubMed: 32888502
DOI: 10.1016/J.CHEMBIOL.2020.08.011