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Fluorine in PDB 2vh0: Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs

Enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs

All present enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs:
3.4.21.6;

Protein crystallography data

The structure of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs, PDB code: 2vh0 was solved by R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, M.A.Convery, H.Diallo, E.Hortense, W.R.Irving, H.A.Kelly, N.P.King, S.Kleanthous, A.M.Mason, A.J.Pateman, A.Patikis, I.L.Pinto, D.R.Pollard, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, H.E.Weston, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.542, 72.156, 78.657, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.6

Other elements in 2vh0:

The structure of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Calcium (Ca) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs (pdb code 2vh0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs, PDB code: 2vh0:

Fluorine binding site 1 out of 1 in 2vh0

Go back to Fluorine Binding Sites List in 2vh0
Fluorine binding site 1 out of 1 in the Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1247

b:41.0
occ:1.00
 F1 A:GSI1247 0.0 41.0 1.0
C22 A:GSI1247 1.3 35.8 1.0
C15 A:GSI1247 2.4 32.3 1.0
C26 A:GSI1247 2.4 32.8 1.0
O3 A:GSI1247 2.6 34.9 1.0
N2 A:GSI1247 2.7 36.3 1.0
C50 A:GSI1247 2.9 36.4 1.0
O A:HOH2055 3.1 40.0 1.0
OH A:TYR99 3.3 36.4 1.0
CZ A:TYR99 3.4 33.9 1.0
O A:HOH2156 3.5 36.5 1.0
CE2 A:TYR99 3.6 33.7 1.0
C27 A:GSI1247 3.6 36.3 1.0
C21 A:GSI1247 3.7 34.7 1.0
CB A:TRP215 3.8 23.3 1.0
C14 A:GSI1247 3.9 33.0 1.0
CE1 A:TYR99 4.1 37.5 1.0
C24 A:GSI1247 4.1 31.8 1.0
C12 A:GSI1247 4.2 36.8 1.0
CD2 A:TYR99 4.4 33.4 1.0
C13 A:GSI1247 4.5 34.6 1.0
N1 A:GSI1247 4.6 37.9 1.0
CA A:TRP215 4.7 23.6 1.0
N4 A:GSI1247 4.8 37.2 1.0
CD1 A:TYR99 4.8 37.0 1.0
CG A:TRP215 4.9 22.9 1.0
CG A:TYR99 4.9 35.2 1.0

Reference:

R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, M.A.Convery, H.Diallo, E.Hortense, W.R.Irving, H.A.Kelly, N.P.King, S.Kleanthous, A.M.Mason, A.J.Pateman, A.N.Patikis, I.L.Pinto, D.R.Pollard, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, H.E.Weston, P.Zhou. Structure and Property Based Design of Factor Xa Inhibitors: Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs. Bioorg. Med. Chem. Lett. V. 18 28 2008.
ISSN: ESSN 1464-3405
PubMed: 18053714
DOI: 10.1016/J.BMCL.2007.11.019
Page generated: Wed Jul 31 16:16:16 2024

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