Chlorine in PDB 6uvk: Oxa-48 Bound By Inhibitor Cdd-97

All present enzymatic activity of Oxa-48 Bound By Inhibitor Cdd-97:
3.5.2.6;

The structure of Oxa-48 Bound By Inhibitor Cdd-97, PDB code: 6uvk was solved by D.M.Taylor, L.Hu, B.V.V.Prasad, T.G.Palzkilll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.69 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	123.054, 123.054, 161.329, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 22.3

The binding sites of Chlorine atom in the Oxa-48 Bound By Inhibitor Cdd-97 (pdb code 6uvk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Oxa-48 Bound By Inhibitor Cdd-97, PDB code: 6uvk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Oxa-48 Bound By Inhibitor Cdd-97


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Oxa-48 Bound By Inhibitor Cdd-97 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:55.5 occ:1.00 NH1 C:ARG206 3.1 24.8 1.0 NH2 C:ARG206 3.3 29.4 1.0 CZ C:ARG206 3.6 26.3 1.0 CA C:GLN193 4.3 24.8 1.0 CD2 C:LEU196 4.3 32.9 1.0 CG C:GLN193 4.4 26.9 1.0 CB C:GLN193 4.4 24.9 1.0 O C:GLN193 4.8 24.1 1.0 CB C:LEU196 4.8 22.8 1.0 CG C:LEU196 4.9 27.0 1.0 NE C:ARG206 5.0 27.5 1.0 CD1 C:LEU196 5.0 23.6 1.0

Chlorine binding site 2 out of 3 in the Oxa-48 Bound By Inhibitor Cdd-97


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Oxa-48 Bound By Inhibitor Cdd-97 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:62.3 occ:1.00 C D:HIS109 4.1 32.6 1.0 O D:ASP108 4.1 31.2 1.0 N D:ASN110 4.1 27.9 1.0 CA D:HIS109 4.2 30.7 1.0 C D:ASP108 4.3 37.6 1.0 O D:HOH417 4.3 35.3 1.0 N D:HIS109 4.3 31.7 1.0 CG2 D:VAL92 4.3 37.0 1.0 ND2 D:ASN110 4.3 28.0 1.0 O D:HIS109 4.5 37.1 1.0 CB D:ASP108 4.6 35.8 1.0 CG1 D:VAL92 4.6 34.0 1.0 CG D:ASN110 4.6 32.2 1.0 CB D:ASN110 4.6 31.4 1.0 CA D:ASN110 5.0 27.4 1.0

Chlorine binding site 3 out of 3 in the Oxa-48 Bound By Inhibitor Cdd-97


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Oxa-48 Bound By Inhibitor Cdd-97 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl303 b:27.2 occ:1.00 NH1 D:ARG206 3.1 25.2 1.0 NH2 D:ARG206 3.2 31.6 1.0 CZ D:ARG206 3.6 27.0 1.0 CD2 D:LEU196 4.2 26.6 1.0 CA D:GLN193 4.3 25.1 1.0 CB D:GLN193 4.5 25.2 1.0 CG D:GLN193 4.5 25.6 1.0 CB D:LEU196 4.8 23.6 1.0 O D:GLN193 4.8 24.7 1.0 NE D:ARG206 4.9 32.9 1.0 CG D:LEU196 4.9 23.9 1.0

D.M.Taylor, J.Anglin, S.Park, M.N.Ucisik, J.C.Faver, N.Simmons, Z.Jin, M.Palaniappan, P.Nyshadham, F.Li, J.Campbell, L.Hu, B.Sankaran, B.V.V.Prasad, H.Huang, M.M.Matzuk, T.Palzkill. Identifying Oxacillinase-48 Carbapenemase Inhibitors Using Dna-Encoded Chemical Libraries. Acs Infect Dis. 2020.
ISSN: ESSN 2373-8227
PubMed: 32182432
DOI: 10.1021/ACSINFECDIS.0C00015