Chlorine in PDB 6dpt: X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor

All present enzymatic activity of X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor:
3.5.2.6;

The structure of X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor, PDB code: 6dpt was solved by I.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.87 / 1.79
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.166, 77.557, 115.510, 90.00, 113.04, 90.00
R / Rfree (%)	18.7 / 21.9

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor (pdb code 6dpt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor, PDB code: 6dpt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.9 occ:1.00 CL2 A:H7M401 0.0 46.9 1.0 C22 A:H7M401 1.8 44.3 1.0 C21 A:H7M401 2.7 41.7 1.0 C24 A:H7M401 2.8 36.9 1.0 O25 A:H7M401 3.2 30.1 1.0 OG1 A:THR316 3.5 31.3 1.0 O A:HOH592 3.5 45.9 1.0 CA A:GLY317 3.7 25.9 1.0 N A:ALA318 3.7 28.0 1.0 O A:THR316 3.7 25.8 1.0 C A:GLY317 3.8 26.8 1.0 N A:GLY317 3.8 24.3 1.0 C A:THR316 3.8 27.6 1.0 C20 A:H7M401 4.1 45.7 1.0 C18 A:H7M401 4.1 42.7 1.0 CB A:ALA318 4.1 29.1 1.0 CB A:THR316 4.2 26.7 1.0 ND2 A:ASN346 4.3 37.8 1.0 O A:HOH618 4.4 30.0 1.0 CB A:SER64 4.4 26.5 1.0 O A:GLY317 4.5 26.6 1.0 OD1 A:ASN346 4.5 35.4 1.0 OG A:SER64 4.5 30.8 1.0 CA A:ALA318 4.6 28.7 1.0 C19 A:H7M401 4.6 46.2 1.0 OD1 A:ASN289 4.6 44.9 1.0 CA A:THR316 4.7 25.0 1.0 CG A:ASN346 4.9 35.1 1.0 OH A:TYR150 4.9 28.8 1.0 NZ A:LYS315 5.0 29.4 1.0

Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of Ampc Beta-Lactamase with Nanomolar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:41.5 occ:0.55 CL2 B:H7M401 0.0 41.5 0.6 C22 B:H7M401 1.8 45.9 1.0 C24 B:H7M401 2.7 40.2 1.0 C21 B:H7M401 2.8 49.1 1.0 O25 B:H7M401 3.0 37.8 1.0 OG1 B:THR316 3.5 33.1 1.0 O B:HOH610 3.5 41.3 1.0 CA B:GLY317 3.5 31.5 1.0 C B:GLY317 3.6 32.4 1.0 N B:ALA318 3.6 31.1 1.0 N B:GLY317 3.6 29.7 1.0 C B:THR316 3.7 28.2 1.0 O B:THR316 3.8 27.0 1.0 CB B:THR316 4.0 30.6 1.0 CB B:ALA318 4.0 31.7 1.0 C18 B:H7M401 4.1 46.0 1.0 C20 B:H7M401 4.1 48.4 1.0 ND2 B:ASN346 4.2 36.7 1.0 O B:GLY317 4.2 32.5 1.0 OD1 B:ASN346 4.3 36.6 1.0 CA B:ALA318 4.4 36.5 1.0 CB B:SER64 4.5 30.1 1.0 OG B:SER64 4.5 36.2 1.0 CA B:THR316 4.6 31.6 1.0 C19 B:H7M401 4.6 43.8 1.0 CG B:ASN346 4.7 34.9 1.0 NH1 B:ARG349 4.7 37.4 1.0 OD1 B:ASN289 5.0 40.1 1.0

J.Lyu, S.Wang, T.E.Balius, I.Singh, A.Levit, Y.S.Moroz, M.J.O'meara, T.Che, E.Algaa, K.Tolmachova, A.A.Tolmachev, B.K.Shoichet, B.L.Roth, J.J.Irwin. Ultra-Large Library Docking For Discovering New Chemotypes. Nature V. 566 224 2019.
ISSN: ESSN 1476-4687
PubMed: 30728502
DOI: 10.1038/S41586-019-0917-9