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

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

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

Resolution Low / High (Å)	58.28 / 1.90
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.018, 77.697, 115.945, 90.00, 113.34, 90.00
R / Rfree (%)	17.1 / 20.4

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Ampc Beta-Lactamase with Inhibitor (pdb code 6dpx). 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 Inhibitor, PDB code: 6dpx:
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 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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:31.6 occ:0.57 CL1 A:H7G401 0.0 31.6 0.6 C18 A:H7G401 1.8 38.2 1.0 C20 A:H7G401 2.7 34.3 1.0 C17 A:H7G401 2.8 31.1 1.0 O21 A:H7G401 3.0 29.3 1.0 N A:ALA318 3.6 23.3 1.0 CA A:GLY317 3.7 23.9 1.0 C A:GLY317 3.8 24.3 1.0 CB A:ALA318 3.9 25.1 1.0 OG1 A:THR316 4.0 30.5 1.0 N A:GLY317 4.0 20.9 1.0 C14 A:H7G401 4.0 34.8 1.0 C16 A:H7G401 4.1 37.0 1.0 O A:THR316 4.1 21.7 1.0 C A:THR316 4.2 26.3 1.0 CB A:SER64 4.2 25.2 1.0 OG A:SER64 4.3 31.8 1.0 CA A:ALA318 4.4 26.4 1.0 ND2 A:ASN346 4.5 39.7 1.0 O A:GLY317 4.5 23.5 1.0 C15 A:H7G401 4.6 38.8 1.0 CB A:THR316 4.7 25.1 1.0 OD1 A:ASN346 4.7 35.4 1.0 OD1 A:ASN289 4.8 44.1 1.0 OH A:TYR150 5.0 28.8 1.0

Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure of Ampc Beta-Lactamase with 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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:43.2 occ:0.33 CL1 B:H7G401 0.0 43.2 0.3 C18 B:H7G401 1.8 50.0 1.0 C20 B:H7G401 2.7 40.7 1.0 C17 B:H7G401 2.8 42.0 1.0 O21 B:H7G401 2.9 38.0 0.7 O B:HOH612 3.6 33.2 1.0 N B:ALA318 3.9 30.7 1.0 C14 B:H7G401 4.0 40.7 1.0 C16 B:H7G401 4.1 35.0 1.0 CB B:ALA318 4.1 32.0 1.0 OG B:SER64 4.2 36.9 1.0 C B:GLY317 4.2 32.1 1.0 CA B:GLY317 4.2 30.2 1.0 CB B:SER64 4.3 31.7 1.0 OG1 B:THR316 4.4 29.6 1.0 O B:THR316 4.5 25.2 1.0 N B:GLY317 4.5 27.4 1.0 ND2 B:ASN346 4.5 34.4 1.0 C15 B:H7G401 4.6 44.3 1.0 CA B:ALA318 4.6 33.8 1.0 C B:THR316 4.7 25.0 1.0 OD1 B:ASN289 4.7 37.3 1.0 OD1 B:ASN346 4.8 29.8 1.0 O B:GLY317 4.9 32.1 1.0 OH B:TYR150 4.9 27.7 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