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Fluorine in PDB 4wf5: Crystal Structure of E.Coli Dsba Soaked with Compound 4

Enzymatic activity of Crystal Structure of E.Coli Dsba Soaked with Compound 4

All present enzymatic activity of Crystal Structure of E.Coli Dsba Soaked with Compound 4:
1.8.4.2;

Protein crystallography data

The structure of Crystal Structure of E.Coli Dsba Soaked with Compound 4, PDB code: 4wf5 was solved by L.A.Adams, P.Sharma, B.Mohanty, O.V.Ilyichova, M.D.Mulcair, M.L.Williams, E.C.Gleeson, M.Totsika, B.C.Doak, S.Caria, K.Rimmer, S.R.Shouldice, M.Vazirani, S.J.Headey, B.R.Plumb, J.L.Martin, B.Heras, J.S.Simpson, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.46 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 118.246, 63.401, 74.402, 90.00, 126.19, 90.00
R / Rfree (%) 16 / 19.6

Other elements in 4wf5:

The structure of Crystal Structure of E.Coli Dsba Soaked with Compound 4 also contains other interesting chemical elements:

Copper (Cu) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of E.Coli Dsba Soaked with Compound 4 (pdb code 4wf5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of E.Coli Dsba Soaked with Compound 4, PDB code: 4wf5:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4wf5

Go back to Fluorine Binding Sites List in 4wf5
Fluorine binding site 1 out of 6 in the Crystal Structure of E.Coli Dsba Soaked with Compound 4


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 E.Coli Dsba Soaked with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:31.2
occ:1.00
 F14 A:WF4201 0.0 31.2 1.0
C13 A:WF4201 1.3 35.7 1.0
F16 A:WF4201 2.1 27.3 1.0
F15 A:WF4201 2.1 30.4 1.0
C12 A:WF4201 2.4 22.1 1.0
C11 A:WF4201 3.1 20.9 1.0
C17 A:WF4201 3.3 24.9 1.0
O A:THR168 3.4 30.2 1.0
CA A:MET171 3.5 22.6 1.0
CB A:PHE174 3.5 21.0 1.0
CG A:PHE174 3.8 17.7 1.0
CA A:THR168 3.9 29.3 1.0
N A:MET171 3.9 24.4 1.0
O A:ASN170 3.9 25.1 1.0
C A:THR168 3.9 28.1 1.0
CB A:THR168 4.0 26.8 1.0
C A:ASN170 4.0 25.3 1.0
O A:HOH462 4.1 24.7 1.0
CB A:MET171 4.1 22.6 1.0
CD2 A:PHE174 4.2 18.1 1.0
C10 A:WF4201 4.4 26.9 1.0
CD1 A:PHE174 4.5 19.4 1.0
CG2 A:THR168 4.5 28.8 1.0
C18 A:WF4201 4.6 22.9 1.0
C A:MET171 4.6 21.3 1.0
O A:MET171 4.6 20.3 1.0
N A:ASN170 4.9 28.1 1.0
F15 A:WF4202 4.9 39.9 1.0
CA A:ASN170 5.0 26.6 1.0
CA A:PHE174 5.0 22.3 1.0

Fluorine binding site 2 out of 6 in 4wf5

Go back to Fluorine Binding Sites List in 4wf5
Fluorine binding site 2 out of 6 in the Crystal Structure of E.Coli Dsba Soaked with Compound 4


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 E.Coli Dsba Soaked with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:30.4
occ:1.00
 F15 A:WF4201 0.0 30.4 1.0
C13 A:WF4201 1.4 35.7 1.0
F16 A:WF4201 2.1 27.3 1.0
F14 A:WF4201 2.1 31.2 1.0
C12 A:WF4201 2.4 22.1 1.0
C11 A:WF4201 2.8 20.9 1.0
F15 A:WF4202 3.1 39.9 1.0
C17 A:WF4201 3.6 24.9 1.0
C17 A:WF4202 3.6 23.1 1.0
CA B:GLY66 3.7 20.1 1.0
O B:GLY65 3.9 20.7 1.0
O A:HOH462 3.9 24.7 1.0
C12 A:WF4202 4.0 24.8 1.0
C13 A:WF4202 4.1 37.5 1.0
N B:GLY66 4.1 18.9 1.0
CB A:MET171 4.2 22.6 1.0
C10 A:WF4201 4.2 26.9 1.0
C B:GLY65 4.2 19.4 1.0
CA A:MET171 4.4 22.6 1.0
C18 A:WF4202 4.4 25.9 1.0
O A:THR168 4.5 30.2 1.0
F14 A:WF4202 4.5 38.8 1.0
C B:GLY66 4.7 22.2 1.0
N B:ASP67 4.7 21.8 1.0
C18 A:WF4201 4.7 22.9 1.0
N A:MET171 4.8 24.4 1.0

Fluorine binding site 3 out of 6 in 4wf5

Go back to Fluorine Binding Sites List in 4wf5
Fluorine binding site 3 out of 6 in the Crystal Structure of E.Coli Dsba Soaked with Compound 4


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 E.Coli Dsba Soaked with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:27.3
occ:1.00
 F16 A:WF4201 0.0 27.3 1.0
C13 A:WF4201 1.3 35.7 1.0
F14 A:WF4201 2.1 31.2 1.0
F15 A:WF4201 2.1 30.4 1.0
C12 A:WF4201 2.4 22.1 1.0
C17 A:WF4201 2.9 24.9 1.0
F15 A:WF4202 3.6 39.9 1.0
CD2 A:PHE174 3.6 18.1 1.0
C11 A:WF4201 3.6 20.9 1.0
CD1 A:LEU40 3.7 18.6 1.0
CA A:MET171 3.7 22.6 1.0
CB A:MET171 3.8 22.6 1.0
F14 A:WF4202 3.9 38.8 1.0
C12 A:WF4202 4.0 24.8 1.0
CG A:PHE174 4.0 17.7 1.0
C13 A:WF4202 4.0 37.5 1.0
C17 A:WF4202 4.1 23.1 1.0
CD2 A:LEU40 4.2 20.4 1.0
CB A:PHE174 4.2 21.0 1.0
CE2 A:PHE174 4.2 18.2 1.0
C18 A:WF4201 4.2 22.9 1.0
O A:MET171 4.4 20.3 1.0
C11 A:WF4202 4.5 32.2 1.0
CG A:LEU40 4.6 18.8 1.0
C A:MET171 4.6 21.3 1.0
N A:MET171 4.7 24.4 1.0
C18 A:WF4202 4.8 25.9 1.0
C10 A:WF4201 4.8 26.9 1.0
CD1 A:PHE174 4.8 19.4 1.0

Fluorine binding site 4 out of 6 in 4wf5

Go back to Fluorine Binding Sites List in 4wf5
Fluorine binding site 4 out of 6 in the Crystal Structure of E.Coli Dsba Soaked with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of E.Coli Dsba Soaked with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:38.8
occ:1.00
 F14 A:WF4202 0.0 38.8 1.0
C13 A:WF4202 1.3 37.5 1.0
F16 A:WF4202 2.1 27.7 1.0
F15 A:WF4202 2.1 39.9 1.0
C12 A:WF4202 2.4 24.8 1.0
C11 A:WF4202 2.8 32.2 1.0
CG A:LEU40 3.2 18.8 1.0
CD2 A:LEU40 3.3 20.4 1.0
CD1 A:LEU40 3.4 18.6 1.0
C17 A:WF4202 3.6 23.1 1.0
CE A:MET171 3.9 23.6 1.0
F16 A:WF4201 3.9 27.3 1.0
CB A:GLN35 3.9 17.2 1.0
C10 A:WF4202 4.2 29.6 1.0
OE1 A:GLN35 4.2 30.8 1.0
CG1 A:VAL39 4.3 24.1 1.0
F15 A:WF4201 4.5 30.4 1.0
CB A:VAL39 4.6 21.8 1.0
CE2 B:PHE29 4.6 14.7 1.0
CB A:LEU40 4.6 19.9 1.0
O A:GLN35 4.7 18.2 1.0
CG A:GLN35 4.7 20.8 1.0
C13 A:WF4201 4.8 35.7 1.0
C18 A:WF4202 4.8 25.9 1.0
C A:GLN35 4.8 17.2 1.0
CA A:GLN35 4.9 16.9 1.0
CD A:GLN35 4.9 26.2 1.0

Fluorine binding site 5 out of 6 in 4wf5

Go back to Fluorine Binding Sites List in 4wf5
Fluorine binding site 5 out of 6 in the Crystal Structure of E.Coli Dsba Soaked with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of E.Coli Dsba Soaked with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:39.9
occ:1.00
 F15 A:WF4202 0.0 39.9 1.0
C13 A:WF4202 1.4 37.5 1.0
F14 A:WF4202 2.1 38.8 1.0
F16 A:WF4202 2.1 27.7 1.0
C12 A:WF4202 2.4 24.8 1.0
C17 A:WF4202 2.8 23.1 1.0
F15 A:WF4201 3.1 30.4 1.0
C B:GLY65 3.4 19.4 1.0
O B:GLY65 3.4 20.7 1.0
CA B:GLY65 3.5 18.5 1.0
F16 A:WF4201 3.6 27.3 1.0
C11 A:WF4202 3.6 32.2 1.0
CE A:MET171 3.7 23.6 1.0
CE2 B:PHE29 3.9 14.7 1.0
C13 A:WF4201 3.9 35.7 1.0
N B:GLY66 4.0 18.9 1.0
C18 A:WF4202 4.2 25.9 1.0
CZ B:PHE29 4.4 15.8 1.0
N B:GLY65 4.5 19.6 1.0
CD2 B:PHE29 4.5 15.0 1.0
CB A:MET171 4.6 22.6 1.0
CA B:GLY66 4.7 20.1 1.0
CD2 A:LEU40 4.7 20.4 1.0
C12 A:WF4201 4.7 22.1 1.0
C10 A:WF4202 4.7 29.6 1.0
CD1 A:LEU40 4.9 18.6 1.0
F14 A:WF4201 4.9 31.2 1.0

Fluorine binding site 6 out of 6 in 4wf5

Go back to Fluorine Binding Sites List in 4wf5
Fluorine binding site 6 out of 6 in the Crystal Structure of E.Coli Dsba Soaked with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of E.Coli Dsba Soaked with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:27.7
occ:1.00
 F16 A:WF4202 0.0 27.7 1.0
C13 A:WF4202 1.3 37.5 1.0
F14 A:WF4202 2.1 38.8 1.0
F15 A:WF4202 2.1 39.9 1.0
C12 A:WF4202 2.4 24.8 1.0
OE1 A:GLN35 3.1 30.8 1.0
C11 A:WF4202 3.2 32.2 1.0
C17 A:WF4202 3.3 23.1 1.0
CE2 B:PHE29 3.5 14.7 1.0
CD2 B:PHE29 3.5 15.0 1.0
CA B:GLY65 3.6 18.5 1.0
CD A:GLN35 3.6 26.2 1.0
CG A:GLN35 3.6 20.8 1.0
CB A:GLN35 3.6 17.2 1.0
O B:HOH394 3.8 17.5 1.0
N B:GLY65 4.1 19.6 1.0
C B:GLY65 4.3 19.4 1.0
C10 A:WF4202 4.5 29.6 1.0
CZ B:PHE29 4.5 15.8 1.0
CG B:PHE29 4.5 15.1 1.0
C18 A:WF4202 4.5 25.9 1.0
CE A:MET171 4.6 23.6 1.0
O B:GLY65 4.7 20.7 1.0
NE2 A:GLN35 4.7 27.4 1.0
CG1 A:VAL39 4.7 24.1 1.0
CA A:GLN35 4.8 16.9 1.0
N B:GLY66 4.9 18.9 1.0

Reference:

L.A.Adams, P.Sharma, B.Mohanty, O.V.Ilyichova, M.D.Mulcair, M.L.Williams, E.C.Gleeson, M.Totsika, B.C.Doak, S.Caria, K.Rimmer, J.Horne, S.R.Shouldice, M.Vazirani, S.J.Headey, B.R.Plumb, J.L.Martin, B.Heras, J.S.Simpson, M.J.Scanlon. Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia Coli Dsba Angew.Chem.Int.Ed.Engl. 2014.
ISSN: ESSN 1521-3773
PubMed: 25556635
DOI: 10.1002/ANIE.201410341
Page generated: Thu Aug 1 06:21:59 2024

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