Fluorine in PDB 6eum: Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307

All present enzymatic activity of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307:
3.5.2.6;

The structure of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307, PDB code: 6eum was solved by D.Stepanovs, M.A.Mcdonough, C.J.Schofield, D.Zhang, A.El-Husseiny, J.Brem, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.53 / 1.18
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	53.180, 61.440, 70.180, 90.00, 93.20, 90.00
R / Rfree (%)	12.8 / 15.1

The structure of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307 (pdb code 6eum). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307, PDB code: 6eum:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307 within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:25.3 occ:0.75 F A:BY5304 0.0 25.3 0.8 C4 A:BY5304 1.4 20.7 0.8 C3 A:BY5304 2.4 21.5 0.8 C5 A:BY5304 2.4 24.6 0.8 C2 A:BY5304 2.8 21.1 0.8 O A:HOH416 3.0 35.3 1.0 CE1 A:HIS118 3.1 15.2 1.0 CB A:ASN210 3.3 27.4 1.0 CG A:ASN210 3.4 29.5 1.0 OD1 A:ASN210 3.6 31.0 1.0 C8 A:BY5304 3.6 24.9 0.8 O A:HOH501 3.6 21.1 1.0 C6 A:BY5304 3.6 24.6 0.8 ND1 A:HIS118 3.7 15.9 1.0 NE2 A:HIS118 3.8 17.1 1.0 C1 A:BY5304 3.8 18.4 0.8 O A:ASN210 3.8 22.6 1.0 ND2 A:ASN210 3.9 35.6 1.0 C7 A:BY5304 4.1 25.2 0.8 CE1 A:HIS179 4.1 14.5 1.0 C A:ASN210 4.4 22.7 1.0 ZN A:ZN302 4.4 15.7 1.0 CA A:ASN210 4.4 24.6 1.0 CG A:HIS118 4.5 15.4 1.0 NE2 A:HIS179 4.5 14.6 1.0 CD2 A:HIS118 4.5 16.5 1.0 S A:BY5304 4.6 17.8 0.8 F1 A:BY5304 4.7 26.5 0.8 C A:BY5304 4.7 18.3 0.8 O1 A:BY5304 4.8 23.8 0.8 OD2 A:ASP213 4.9 22.0 1.0 O A:HOH412 4.9 38.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307 within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:26.5 occ:0.75 F1 A:BY5304 0.0 26.5 0.8 C8 A:BY5304 1.3 24.9 0.8 C7 A:BY5304 2.3 25.2 0.8 C3 A:BY5304 2.4 21.5 0.8 F2 A:BY5304 2.7 28.9 0.8 C2 A:BY5304 2.9 21.1 0.8 S A:BY5304 3.1 17.8 0.8 C1 A:BY5304 3.2 18.4 0.8 CZ3 A:TRP89 3.5 24.9 1.0 C4 A:BY5304 3.6 20.7 0.8 C6 A:BY5304 3.6 24.6 0.8 CH2 A:TRP89 3.6 25.2 1.0 C5 A:BY5304 4.1 24.6 0.8 OD1 A:ASP120 4.3 19.7 1.0 CG A:ASP120 4.3 17.7 1.0 C A:BY5304 4.4 18.3 0.8 CB A:ASP120 4.7 17.5 1.0 ZN A:ZN301 4.7 17.2 0.8 OD A:CSO198 4.7 25.5 0.2 OD2 A:ASP120 4.7 20.2 1.0 F A:BY5304 4.7 25.3 0.8 CE3 A:TRP89 4.7 23.2 1.0 CZ2 A:TRP89 4.9 23.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with Dz- 307 within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:28.9 occ:0.75 F2 A:BY5304 0.0 28.9 0.8 C7 A:BY5304 1.4 25.2 0.8 C8 A:BY5304 2.3 24.9 0.8 C6 A:BY5304 2.4 24.6 0.8 F1 A:BY5304 2.7 26.5 0.8 C5 A:BY5304 3.6 24.6 0.8 C3 A:BY5304 3.6 21.5 0.8 O A:HOH514 3.7 31.6 1.0 CB A:ALA119 3.8 20.4 1.0 CZ3 A:TRP89 3.9 24.9 1.0 N A:ALA119 4.0 18.3 1.0 C4 A:BY5304 4.1 20.7 0.8 CA A:ALA119 4.4 17.4 1.0 N A:ASP120 4.4 18.0 1.0 CB A:HIS118 4.5 18.1 1.0 CE3 A:TRP89 4.5 23.2 1.0 CH2 A:TRP89 4.8 25.2 1.0 C2 A:BY5304 4.9 21.1 0.8 S A:BY5304 4.9 17.8 0.8 C A:ALA119 4.9 18.0 1.0 C A:HIS118 4.9 17.4 1.0 OD1 A:ASP120 4.9 19.7 1.0

D.Zhang, M.S.Markoulides, D.Stepanovs, A.M.Rydzik, A.El-Hussein, C.Bon, J.J.A.G.Kamps, K.D.Umland, P.M.Collins, S.T.Cahill, D.Y.Wang, F.Von Delft, J.Brem, M.A.Mcdonough, C.J.Schofield. Structure Activity Relationship Studies on Rhodanines and Derived Enethiol Inhibitors of Metallo-Beta-Lactamases. Bioorg. Med. Chem. V. 26 2928 2018.
ISSN: ESSN 1464-3391
PubMed: 29655609
DOI: 10.1016/J.BMC.2018.02.043