Fluorine in PDB 3qt7: Crystal Structure of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp

All present enzymatic activity of Crystal Structure of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp:
4.1.1.33;

The structure of Crystal Structure of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp, PDB code: 3qt7 was solved by M.L.Barta, A.D.Skaff, W.J.Mcwhorter, H.M.Miziorko, B.V.Geisbrecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.70 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.798, 101.491, 155.563, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.5

The binding sites of Fluorine atom in the Crystal Structure of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp (pdb code 3qt7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp, PDB code: 3qt7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp


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 Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp within 5.0Å range: probe atom residue distance (Å) B Occ A:F328 b:32.7 occ:1.00 FAI A:FM0328 0.0 32.7 1.0 CAJ A:FM0328 1.3 27.2 1.0 CAQ A:FM0328 2.4 19.3 1.0 OAE A:FM0328 2.7 18.2 1.0 CAL A:FM0328 2.9 22.8 1.0 N A:ALA284 3.1 14.9 1.0 CB A:ASP283 3.5 17.9 1.0 CB A:ALA284 3.5 22.8 1.0 C A:ASP283 3.5 27.6 1.0 CZ3 A:TRP19 3.6 24.4 1.0 CA A:ASP283 3.6 22.3 1.0 O A:HOH462 3.7 30.0 1.0 CAM A:FM0328 3.7 16.2 1.0 CA A:ALA284 3.7 23.5 1.0 OD1 A:ASP283 3.9 17.2 1.0 CAK A:FM0328 4.0 26.1 1.0 CG A:ASP283 4.1 24.0 1.0 CE3 A:TRP19 4.1 21.9 1.0 CB A:SER192 4.4 30.5 1.0 O A:ASP283 4.4 22.1 1.0 CH2 A:TRP19 4.4 21.6 1.0 O A:HOH390 4.4 27.3 1.0 SD A:MET243 4.7 31.0 1.0 CE A:MET243 4.8 20.8 1.0 OAN A:FM0328 5.0 35.1 1.0 CAP A:FM0328 5.0 20.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp


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 Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp within 5.0Å range: probe atom residue distance (Å) B Occ B:F328 b:27.4 occ:1.00 FAI B:FM0328 0.0 27.4 1.0 CAJ B:FM0328 1.3 24.2 1.0 CAQ B:FM0328 2.4 25.9 1.0 OAE B:FM0328 2.8 17.5 1.0 CAL B:FM0328 2.8 28.7 1.0 N B:ALA284 3.0 22.2 1.0 CB B:ALA284 3.4 19.1 1.0 C B:ASP283 3.4 21.1 1.0 CZ3 B:TRP19 3.5 20.3 1.0 CB B:ASP283 3.5 17.4 1.0 CA B:ASP283 3.6 25.2 1.0 CA B:ALA284 3.7 23.0 1.0 CAM B:FM0328 3.7 24.6 1.0 CAK B:FM0328 4.0 28.6 1.0 CE3 B:TRP19 4.0 17.0 1.0 OD1 B:ASP283 4.1 22.3 1.0 CG B:ASP283 4.2 23.9 1.0 CH2 B:TRP19 4.2 20.9 1.0 O B:ASP283 4.3 24.7 1.0 CB B:SER192 4.3 22.8 1.0 CE B:MET243 4.5 21.6 1.0 SD B:MET243 4.7 34.4 1.0 CAP B:FM0328 4.9 23.1 1.0

M.L.Barta, D.A.Skaff, W.J.Mcwhorter, T.J.Herdendorf, H.M.Miziorko, B.V.Geisbrecht. Crystal Structures of Staphylococcus Epidermidis Mevalonate Diphosphate Decarboxylase Bound to Inhibitory Analogs Reveal New Insight Into Substrate Binding and Catalysis. J.Biol.Chem. V. 286 23900 2011.
ISSN: ISSN 0021-9258
PubMed: 21561869
DOI: 10.1074/JBC.M111.242016