Chlorine in PDB 6xro: Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2

All present enzymatic activity of Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2:
3.4.21.105;

The structure of Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2, PDB code: 6xro 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)	45.08 / 2.30
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	111.710, 111.710, 124.380, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 24.7

The structure of Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2 (pdb code 6xro). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2, PDB code: 6xro:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2


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 Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:38.2 occ:1.00 OG A:SER193 3.2 25.7 1.0 N A:ASN251 3.3 25.9 1.0 NE2 A:GLN189 3.4 24.1 1.0 O A:HOH632 3.6 52.7 1.0 CB A:ASN251 3.7 35.2 1.0 ND2 A:ASN251 3.7 47.1 1.0 O A:MET249 3.8 34.3 1.0 O A:HOH643 3.8 50.5 1.0 OE1 A:GLN189 3.9 23.2 1.0 N A:GLY252 3.9 20.8 1.0 CA A:ASN251 3.9 35.8 1.0 CD A:GLN189 4.1 24.9 1.0 CB A:SER193 4.1 27.3 1.0 CG A:ASN251 4.1 43.4 1.0 CE2 B:TYR499 4.1 36.2 1.0 CD2 B:TYR499 4.2 33.6 1.0 C A:ALA250 4.2 22.1 1.0 CA A:ALA250 4.3 24.0 1.0 C A:ASN251 4.4 30.6 1.0 C A:MET249 4.8 31.4 1.0 CB A:PHE192 5.0 45.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Glpg in Complex with Peptide Boronate Inhibitor, Ac-Krfrsmqysa-B(Oh)2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:46.2 occ:1.00 NE1 A:TRP159 3.1 38.3 1.0 CB A:ARG92 3.3 57.9 1.0 N A:ALA93 3.4 57.8 1.0 CZ2 A:TRP159 3.6 55.9 1.0 CB A:ALA93 3.6 37.9 1.0 CE2 A:TRP159 3.7 49.7 1.0 CG A:ARG92 3.8 56.5 1.0 CA A:ARG92 4.0 69.9 1.0 N A:ARG92 4.0 59.1 1.0 C A:ARG92 4.1 69.1 1.0 CA A:ALA93 4.1 62.5 1.0 CD1 A:TRP159 4.3 43.0 1.0 CG A:GLU91 4.5 40.2 1.0 C A:GLU91 4.6 62.1 1.0 CH2 A:TRP159 4.8 54.8 1.0 CD2 A:TRP159 5.0 49.4 1.0 CA A:GLU91 5.0 70.8 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