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Fluorine in PDB 4dpu: Crystal Structure of Staphylococcus Epidermidis S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs

Enzymatic activity of Crystal Structure of Staphylococcus Epidermidis S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs

All present enzymatic activity of Crystal Structure of Staphylococcus Epidermidis S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs:
4.1.1.33;

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Epidermidis S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs, PDB code: 4dpu was solved by M.L.Barta, W.J.Mcwhorter, B.V.Geisbrecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.82 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.732, 103.140, 156.749, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 22.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Staphylococcus Epidermidis S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs (pdb code 4dpu). 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 S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs, PDB code: 4dpu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4dpu

Go back to Fluorine Binding Sites List in 4dpu
Fluorine binding site 1 out of 2 in the Crystal Structure of Staphylococcus Epidermidis S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs


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 S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:29.1
occ:0.99
FAI A:FM0401 0.0 29.1 1.0
CAJ A:FM0401 1.3 24.8 1.0
CAQ A:FM0401 2.4 24.4 1.0
CAL A:FM0401 2.8 23.0 1.0
OAE A:FM0401 2.9 23.5 1.0
N A:ALA284 3.1 19.0 1.0
CB A:ALA284 3.4 22.4 1.0
O A:HOH579 3.5 31.6 0.8
CZ3 A:TRP19 3.5 22.2 1.0
CB A:ASP283 3.6 22.4 1.0
C A:ASP283 3.6 25.2 1.0
CAM A:FM0401 3.7 23.9 1.0
CA A:ALA284 3.7 21.7 1.0
CA A:ASP283 3.8 25.3 1.0
CAK A:FM0401 3.9 26.2 1.0
CE3 A:TRP19 4.1 19.9 1.0
CB A:ALA192 4.1 23.0 1.0
OD1 A:ASP283 4.3 26.2 1.0
CG A:ASP283 4.4 26.6 1.0
CH2 A:TRP19 4.5 20.4 1.0
O A:ASP283 4.5 22.6 1.0
SD A:MET243 4.8 35.9 1.0
O A:HOH571 4.8 32.9 1.0
CE A:MET243 4.8 24.8 1.0
OAN A:FM0401 4.9 25.3 1.0
CAP A:FM0401 5.0 25.0 1.0

Fluorine binding site 2 out of 2 in 4dpu

Go back to Fluorine Binding Sites List in 4dpu
Fluorine binding site 2 out of 2 in the Crystal Structure of Staphylococcus Epidermidis S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs


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 S192A Mevalonate Diphosphate Decarboxylase Complexed with Inhibitor 6-Fmvapp and Atpgs within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:28.9
occ:1.00
FAI B:FM0401 0.0 28.9 1.0
CAJ B:FM0401 1.3 25.1 1.0
CAQ B:FM0401 2.4 25.9 1.0
CAL B:FM0401 2.8 21.1 1.0
OAE B:FM0401 2.9 24.3 1.0
N B:ALA284 3.1 21.1 1.0
CZ3 B:TRP19 3.5 21.6 1.0
CB B:ALA284 3.5 26.0 1.0
O B:HOH566 3.5 33.1 1.0
C B:ASP283 3.5 24.2 1.0
CB B:ASP283 3.6 21.4 1.0
CAM B:FM0401 3.7 22.4 1.0
CA B:ASP283 3.7 19.9 1.0
CA B:ALA284 3.7 22.7 1.0
CAK B:FM0401 3.9 21.5 1.0
OD1 B:ASP283 4.0 24.7 1.0
CE3 B:TRP19 4.0 19.2 1.0
CB B:ALA192 4.2 21.8 1.0
CG B:ASP283 4.2 24.8 1.0
CH2 B:TRP19 4.3 18.0 1.0
O B:ASP283 4.4 22.5 1.0
CE B:MET243 4.6 23.3 1.0
SD B:MET243 4.7 31.8 1.0
O B:HOH691 4.8 27.1 0.9
OAN B:FM0401 4.8 23.4 1.0
CAP B:FM0401 5.0 23.2 1.0

Reference:

M.L.Barta, W.J.Mcwhorter, H.M.Miziorko, B.V.Geisbrecht. Structural Basis For Nucleotide Binding and Reaction Catalysis in Mevalonate Diphosphate Decarboxylase. Biochemistry V. 51 5611 2012.
ISSN: ISSN 0006-2960
PubMed: 22734632
DOI: 10.1021/BI300591X
Page generated: Thu Aug 1 01:04:32 2024

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