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Fluorine in PDB 2vh6: Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs

Enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs

All present enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs:
3.4.21.6;

Protein crystallography data

The structure of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs, PDB code: 2vh6 was solved by R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, C.W.Chung, M.A.Convery, 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, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.959, 72.309, 78.976, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 24.2

Other elements in 2vh6:

The structure of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs (pdb code 2vh6). 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: Pyrrolidin-2-Ones with Biaryl P4 Motifs, PDB code: 2vh6:

Fluorine binding site 1 out of 1 in 2vh6

Go back to Fluorine Binding Sites List in 2vh6
Fluorine binding site 1 out of 1 in the Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 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: Pyrrolidin-2-Ones with Biaryl P4 Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1245

b:52.6
occ:1.00
 F A:GSV1245 0.0 52.6 1.0
C22 A:GSV1245 1.3 51.2 1.0
C15 A:GSV1245 2.4 49.5 1.0
C26 A:GSV1245 2.4 50.0 1.0
O3 A:GSV1245 2.7 45.5 1.0
N2 A:GSV1245 2.8 49.3 1.0
C50 A:GSV1245 2.9 48.1 1.0
OH A:TYR99 3.5 44.8 1.0
CZ A:TYR99 3.6 43.9 1.0
C27 A:GSV1245 3.6 50.6 1.0
C21 A:GSV1245 3.7 46.7 1.0
O A:HOH2109 3.7 41.1 1.0
CE2 A:TYR99 3.8 44.3 1.0
CB A:TRP215 3.9 34.5 1.0
C14 A:GSV1245 4.0 47.0 1.0
C12 A:GSV1245 4.1 46.0 1.0
C24 A:GSV1245 4.1 49.1 1.0
CE1 A:TYR99 4.3 46.9 1.0
N1 A:GSV1245 4.4 44.7 1.0
C13 A:GSV1245 4.4 46.4 1.0
CD2 A:TYR99 4.5 42.7 1.0
CA A:TRP215 4.9 33.7 1.0
CG A:TRP215 4.9 36.8 1.0
C28 A:GSV1245 4.9 51.4 1.0
O37 A:GSV1245 4.9 55.5 1.0

Reference:

R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, C.W.Chung, M.A.Convery, H.A.Kelly, N.Paul 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. Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs. Bioorg.Med.Chem.Lett. V. 18 23 2008.
ISSN: ISSN 0960-894X
PubMed: 18054228
DOI: 10.1016/J.BMCL.2007.11.023
Page generated: Mon Jul 14 14:31:53 2025

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