Fluorine in PDB 6dpy: 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: 6dpy was solved by I.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.64 / 1.91
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.436, 77.562, 115.670, 90.00, 113.13, 90.00
R / Rfree (%)	19.4 / 23.2

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

Fluorine 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 Fluorine with other atoms in the F 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:F401 b:37.4 occ:0.69 F19 A:H7A401 0.0 37.4 0.7 C18 A:H7A401 1.4 34.2 0.7 C20 A:H7A401 2.4 32.0 0.7 C17 A:H7A401 2.4 32.1 0.7 ND2 A:ASN343 3.2 27.5 1.0 C21 A:H7A401 3.7 31.8 0.7 C16 A:H7A401 3.7 30.7 0.7 CB A:ALA318 3.7 24.9 1.0 C15 A:H7A401 4.2 33.8 0.7 CG A:ASN343 4.3 28.7 1.0 O A:THR319 4.5 28.7 1.0 OD1 A:ASN343 4.6 31.9 1.0 C22 A:H7A401 4.6 35.1 0.7 C A:ALA318 4.7 24.3 1.0 C02 A:H7A401 4.7 36.6 0.7 O A:ALA318 4.8 29.0 1.0 C23 A:H7A401 4.8 31.7 0.7 CA A:ALA318 4.8 28.9 1.0 C A:THR319 5.0 27.7 1.0 C11 A:H7A401 5.0 33.4 0.7

Fluorine 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 Fluorine with other atoms in the F 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:F401 b:45.2 occ:0.33 F19 B:H7A401 0.0 45.2 0.3 C18 B:H7A401 1.4 49.1 1.0 C20 B:H7A401 2.4 46.7 1.0 C17 B:H7A401 2.4 47.6 1.0 O B:HOH610 3.3 49.2 1.0 ND2 B:ASN343 3.5 41.8 1.0 C21 B:H7A401 3.6 47.3 1.0 C16 B:H7A401 3.7 48.1 1.0 CB B:ALA318 3.9 34.0 1.0 C15 B:H7A401 4.2 48.3 1.0 O24 B:H7A401 4.4 42.4 1.0 CG B:ASN343 4.5 42.5 1.0 C22 B:H7A401 4.6 41.8 1.0 C23 B:H7A401 4.6 38.8 1.0 O B:THR319 4.7 41.4 1.0 C02 B:H7A401 4.7 40.0 1.0 OD1 B:ASN343 4.8 44.1 1.0 C B:ALA318 4.9 36.6 1.0 C01 B:H7A401 4.9 37.4 1.0 O B:ALA318 4.9 35.6 1.0 CA B:ALA318 5.0 37.9 1.0 C11 B:H7A401 5.0 48.0 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