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

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

All present enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl 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 Monoaryl P4 Motifs, PDB code: 2wyj was solved by S.Kleanthous, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, L.Chaudry, C.Chan, M.Clarte, M.A.Convery, J.D.Harling, E.Hortense, W.R.Irving, S.Irvine, A.J.Pateman, A.Patikis, I.L.Pinto, D.R.Pollard, T.J.Roethka, S.Senger, G.P.Shah, G.J.Stelman, J.R.Toomey, N.S.Watson, C.Whittaker, P.Zhou, R.J.Young, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.40 / 2.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.564, 72.485, 78.177, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.5

Other elements in 2wyj:

The structure of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl 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 Monoaryl P4 Motifs (pdb code 2wyj). 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 Monoaryl P4 Motifs, PDB code: 2wyj:

Fluorine binding site 1 out of 1 in 2wyj

Go back to Fluorine Binding Sites List in 2wyj
Fluorine binding site 1 out of 1 in the Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl 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 Monoaryl P4 Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1244

b:59.2
occ:1.00
 F1 A:8981244 0.0 59.2 1.0
C21 A:8981244 1.3 55.2 1.0
C24 A:8981244 2.3 57.2 1.0
C15 A:8981244 2.4 56.1 1.0
O3 A:8981244 2.5 56.5 1.0
N2 A:8981244 2.8 58.8 1.0
C50 A:8981244 2.9 58.0 1.0
OH A:TYR99 3.5 54.0 1.0
CZ A:TYR99 3.5 57.0 1.0
C27 A:8981244 3.6 57.4 1.0
C22 A:8981244 3.7 55.2 1.0
CE2 A:TYR99 3.7 54.1 1.0
CB A:TRP215 3.9 44.8 1.0
C14 A:8981244 4.1 57.8 1.0
C26 A:8981244 4.1 53.9 1.0
O A:HOH2064 4.2 47.5 1.0
CE1 A:TYR99 4.2 56.5 1.0
C12 A:8981244 4.3 58.2 1.0
CD2 A:TYR99 4.5 55.2 1.0
C13 A:8981244 4.7 58.2 1.0
N1 A:8981244 4.8 56.1 1.0
CG A:TRP215 4.8 46.9 1.0
C28 A:8981244 4.8 58.4 1.0
C7 A:8981244 4.9 58.8 1.0
CD1 A:TYR99 4.9 57.5 1.0
CA A:TRP215 5.0 44.1 1.0

Reference:

S.Kleanthous, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, L.Chaudry, C.Chan, M.Clarte, M.A.Convery, J.D.Harling, E.Hortense, W.R.Irving, S.Irvine, A.J.Pateman, A.Patikis, I.L.Pinto, D.R.Pollard, T.J.Roethka, S.Senger, G.P.Shah, G.J.Stelman, J.R.Toomey, N.S.Watson, C.Whittaker, P.Zhou, R.J.Young. Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett. V. 20 618 2010.
ISSN: ISSN 0960-894X
PubMed: 20006499
DOI: 10.1016/J.BMCL.2009.11.077
Page generated: Wed Jul 31 16:31:07 2024

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