Atomistry » Fluorine » PDB 4uwg-4whq » 4wf5
Atomistry »
  Fluorine »
    PDB 4uwg-4whq »
      4wf5 »

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: Sun Dec 13 12:14:03 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy