Atomistry » Fluorine » PDB 4uwg-4whq » 4wf4
Atomistry »
  Fluorine »
    PDB 4uwg-4whq »
      4wf4 »

Fluorine in PDB 4wf4: Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4

Enzymatic activity of Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4

All present enzymatic activity of Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4:
1.8.4.2;

Protein crystallography data

The structure of Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4, PDB code: 4wf4 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) 36.62 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 124.183, 47.196, 62.505, 90.00, 96.07, 90.00
R / Rfree (%) 17.7 / 20.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4 (pdb code 4wf4). 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 E.Coli Dsba Co-Crystallised in Complex with Compound 4, PDB code: 4wf4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4wf4

Go back to Fluorine Binding Sites List in 4wf4
Fluorine binding site 1 out of 3 in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex 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 Co-Crystallised in Complex with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:33.6
occ:1.00
F14 B:WF4201 0.0 33.6 1.0
C13 B:WF4201 1.3 34.7 1.0
F15 B:WF4201 2.1 41.5 1.0
F16 B:WF4201 2.1 37.6 1.0
C12 B:WF4201 2.4 26.2 1.0
C11 B:WF4201 2.8 22.4 1.0
O A:GLY65 3.5 33.9 1.0
C17 B:WF4201 3.6 24.4 1.0
CB A:LEU68 3.7 17.3 1.0
O B:THR168 3.7 21.6 1.0
CD2 A:LEU68 3.7 16.2 1.0
CG B:MET171 4.0 19.8 1.0
CZ A:PHE29 4.1 32.1 1.0
C10 B:WF4201 4.2 25.0 1.0
CG A:LEU68 4.3 17.4 1.0
C A:GLY65 4.4 32.6 1.0
C B:THR168 4.5 19.1 1.0
CE1 A:PHE29 4.6 35.3 1.0
CA B:MET171 4.7 18.2 1.0
CB B:THR168 4.7 29.3 1.0
C18 B:WF4201 4.7 30.6 1.0
CA B:THR168 4.8 18.7 1.0
CA A:GLY65 4.8 45.0 1.0
N B:MET171 4.8 17.4 1.0
CE2 A:PHE29 4.9 31.6 1.0
CA A:LEU68 4.9 15.6 1.0
N A:LEU68 4.9 17.6 1.0
CB B:MET171 4.9 16.5 1.0
CE B:MET171 5.0 26.1 1.0

Fluorine binding site 2 out of 3 in 4wf4

Go back to Fluorine Binding Sites List in 4wf4
Fluorine binding site 2 out of 3 in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex 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 Co-Crystallised in Complex with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:41.5
occ:1.00
F15 B:WF4201 0.0 41.5 1.0
C13 B:WF4201 1.3 34.7 1.0
F16 B:WF4201 2.1 37.6 1.0
F14 B:WF4201 2.1 33.6 1.0
C12 B:WF4201 2.3 26.2 1.0
C17 B:WF4201 2.8 24.4 1.0
CG B:MET171 3.2 19.8 1.0
CA B:MET171 3.5 18.2 1.0
C11 B:WF4201 3.6 22.4 1.0
CD2 B:LEU40 3.6 21.1 1.0
CB B:MET171 3.7 16.5 1.0
C18 B:WF4201 4.1 30.6 1.0
N B:MET171 4.3 17.4 1.0
CD1 B:LEU40 4.3 18.1 1.0
SD B:MET171 4.3 23.0 1.0
CG B:LEU40 4.5 16.5 1.0
C B:MET171 4.6 18.9 1.0
O B:MET171 4.6 18.9 1.0
CB B:PHE174 4.6 16.6 1.0
C10 B:WF4201 4.7 25.0 1.0
CE B:MET171 4.8 26.1 1.0
CD2 B:PHE174 4.8 14.7 1.0
CD2 A:LEU68 4.8 16.2 1.0
CG B:PHE174 4.9 17.8 1.0
C B:ASN170 4.9 24.1 1.0
O B:ASN170 5.0 23.9 1.0
C09 B:WF4201 5.0 29.8 1.0

Fluorine binding site 3 out of 3 in 4wf4

Go back to Fluorine Binding Sites List in 4wf4
Fluorine binding site 3 out of 3 in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex 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 Co-Crystallised in Complex with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:37.6
occ:1.00
F16 B:WF4201 0.0 37.6 1.0
C13 B:WF4201 1.3 34.7 1.0
F15 B:WF4201 2.1 41.5 1.0
F14 B:WF4201 2.1 33.6 1.0
C12 B:WF4201 2.4 26.2 1.0
C17 B:WF4201 3.1 24.4 1.0
C11 B:WF4201 3.3 22.4 1.0
O B:THR168 3.5 21.6 1.0
CA B:THR168 3.6 18.7 1.0
C B:THR168 3.6 19.1 1.0
CA B:MET171 3.7 18.2 1.0
O B:ASN170 3.8 23.9 1.0
CB B:PHE174 3.8 16.6 1.0
N B:MET171 3.8 17.4 1.0
C B:ASN170 3.9 24.1 1.0
CB B:THR168 4.0 29.3 1.0
CG B:MET171 4.3 19.8 1.0
CG B:PHE174 4.3 17.8 1.0
C18 B:WF4201 4.4 30.6 1.0
N B:ASN170 4.4 21.4 1.0
N B:SER169 4.5 20.2 0.4
CB B:MET171 4.5 16.5 1.0
N B:SER169 4.5 20.2 0.6
CG2 B:THR168 4.5 25.5 1.0
C10 B:WF4201 4.5 25.0 1.0
O B:ASP167 4.6 26.1 0.4
O B:ASP167 4.6 26.6 0.6
C B:MET171 4.7 18.9 1.0
CA B:ASN170 4.7 21.5 1.0
O B:MET171 4.8 18.9 1.0
CB A:LEU68 4.8 17.3 1.0
N B:THR168 4.8 20.0 1.0
C B:SER169 4.9 24.4 0.6
C B:SER169 4.9 24.1 0.4
CD1 B:PHE174 4.9 17.9 1.0
CD2 B:PHE174 4.9 14.7 1.0
CD2 A:LEU68 4.9 16.2 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