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Fluorine in PDB 2w3k: Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1

Enzymatic activity of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1

All present enzymatic activity of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1:
3.4.21.6;

Protein crystallography data

The structure of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1, PDB code: 2w3k was solved by E.Zhang, I.Mochalkin, A.Casimiro-Garcia, C.A.Van Huis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.359, 72.503, 78.399, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 25.5

Other elements in 2w3k:

The structure of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1 also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1 (pdb code 2w3k). 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 Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1, PDB code: 2w3k:

Fluorine binding site 1 out of 1 in 2w3k

Go back to Fluorine Binding Sites List in 2w3k
Fluorine binding site 1 out of 1 in the Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1


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 Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1245

b:44.2
occ:1.00
 F1 A:L1D1245 0.0 44.2 1.0
C27 A:L1D1245 1.3 43.0 1.0
C26 A:L1D1245 2.4 42.8 1.0
C28 A:L1D1245 2.4 43.5 1.0
N1 A:L1D1245 2.7 41.5 1.0
O A:GLY216 2.9 29.2 1.0
O3 A:L1D1245 3.5 42.4 1.0
CA A:GLU217 3.6 29.9 1.0
C31 A:L1D1245 3.6 42.8 1.0
C29 A:L1D1245 3.6 43.2 1.0
C A:GLY216 3.7 29.4 1.0
O A:HOH2096 3.8 52.2 1.0
C1 A:L1D1245 3.9 40.9 1.0
N A:GLU217 4.0 29.9 1.0
CG A:GLU217 4.0 30.2 1.0
C30 A:L1D1245 4.1 42.9 1.0
CB A:GLU217 4.3 29.8 1.0
N A:GLY219 4.5 34.6 1.0
N2 A:L1D1245 4.5 41.0 1.0
CE3 A:TRP215 4.6 29.2 1.0
O1 A:L1D1245 4.6 41.1 1.0
C A:GLU217 4.7 29.7 1.0
CE2 A:PHE174 4.7 37.0 1.0
C10 A:L1D1245 4.7 41.7 1.0
N4 A:L1D1245 4.8 43.4 1.0
C8 A:L1D1245 4.8 43.9 1.0
CA A:GLY216 4.9 29.1 1.0
N A:GLY216 4.9 29.2 1.0
CZ3 A:TRP215 5.0 29.3 1.0

Reference:

C.A.Van Huis, A.Casimiro-Garcia, C.F.Bigge, W.L.Cody, D.A.Dudley, K.J.Filipski, R.J.Heemstra, J.T.Kohrt, R.J.J.Leadley, L.S.Narasimhan, T.Mcclanahan, I.Mochalkin, M.Pamment, J.T.Peterson, V.Sahasrabudhe, R.P.Schaum, J.J.Edmunds. Exploration of 4,4-Disubstituted Pyrrolidine-1,2- Dicarboxamides As Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem. V. 17 2501 2009.
ISSN: ISSN 0968-0896
PubMed: 19231206
DOI: 10.1016/J.BMC.2009.01.063
Page generated: Sun Dec 13 11:40:51 2020

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