Chlorine in PDB 7mdc: Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid

All present enzymatic activity of Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid:
3.5.2.6;

The structure of Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid, PDB code: 7mdc was solved by J.A.Velilla, M.R.Volpe, R.Gaudet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.58 / 2.70
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	96.718, 96.718, 183.382, 90, 90, 90
R / Rfree (%)	19.3 / 23.6

The binding sites of Chlorine atom in the Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid (pdb code 7mdc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid, PDB code: 7mdc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:83.3 occ:1.00 CD2 A:HIS279 3.6 54.9 1.0 CA A:HIS279 4.0 55.4 1.0 CB A:HIS279 4.1 47.6 1.0 CG A:HIS279 4.2 51.0 1.0 O A:LEU278 4.3 56.4 1.0 C A:HIS279 4.6 60.0 1.0 CB A:LYS281 4.7 62.4 1.0 N A:ARG280 4.7 50.5 1.0 NE2 A:HIS279 4.8 57.9 1.0 N A:LYS281 4.9 61.8 1.0

Chlorine binding site 2 out of 3 in the Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl613 b:90.5 occ:1.00 NH1 A:ARG213 3.0 83.3 1.0 O A:HOH706 3.3 59.9 1.0 CZ A:ARG213 3.6 80.4 1.0 NH2 A:ARG213 3.7 89.5 1.0 CG2 A:THR202 3.9 43.9 1.0 CB A:THR202 4.1 52.2 1.0 NZ A:LYS204 4.2 87.8 1.0 CD A:LYS204 4.3 69.9 1.0 O A:HOH870 4.4 62.8 1.0 OE2 A:GLU212 4.7 74.4 1.0 CA A:THR202 4.7 51.5 1.0 CE A:LYS204 4.8 80.4 1.0 NE A:ARG213 4.8 75.3 1.0 O A:THR202 4.9 61.5 1.0 NE A:ARG113 5.0 75.6 1.0

Chlorine binding site 3 out of 3 in the Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Full-Length Wildtype Clbp Inhibited By Hexanoyl-D-Asparagine Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl614 b:73.4 occ:1.00 NZ A:LYS227 3.3 88.1 1.0 NH2 A:ARG255 3.5 63.1 1.0 CE A:LYS227 4.3 85.0 1.0 CZ A:ARG255 4.6 73.8 1.0 CD A:LYS227 4.7 72.3 1.0 C3 A:2PE607 4.9 88.6 1.0 NE A:ARG255 5.0 64.5 1.0

M.R.Volpe, J.A.Velilla, M.Daniel-Ivad, J.J.Yao, A.Stornetta, P.W.Villalta, H.C.Huang, D.A.Bachovchin, S.Balbo, R.Gaudet, E.P.Balskus. A Small Molecule Inhibitor Prevents Gut Bacterial Genotoxin Production. Nat.Chem.Biol. 2022.
ISSN: ESSN 1552-4469
PubMed: 36253549
DOI: 10.1038/S41589-022-01147-8