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Fluorine in PDB 2vvu: Aminopyrrolidine Factor Xa Inhibitor

Enzymatic activity of Aminopyrrolidine Factor Xa Inhibitor

All present enzymatic activity of Aminopyrrolidine Factor Xa Inhibitor:
3.4.21.6;

Protein crystallography data

The structure of Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vvu was solved by K.Groebke-Zbinden, D.W.Banner, J.M.Benz, F.Blasco, G.Decoret, J.Himber, B.Kuhn, N.Panday, F.Ricklin, P.Risch, D.Schlatter, M.Stahl, R.Unger, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.89 / 2.3
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.890, 74.670, 76.970, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 30.9

Other elements in 2vvu:

The structure of Aminopyrrolidine Factor Xa Inhibitor also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aminopyrrolidine Factor Xa Inhibitor (pdb code 2vvu). 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 Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vvu:

Fluorine binding site 1 out of 1 in 2vvu

Go back to Fluorine Binding Sites List in 2vvu
Fluorine binding site 1 out of 1 in the Aminopyrrolidine Factor Xa Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aminopyrrolidine Factor Xa Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1244

b:43.1
occ:1.00
F3 A:H221244 0.0 43.1 1.0
C17 A:H221244 1.3 40.7 1.0
C11 A:H221244 2.3 32.9 1.0
C16 A:H221244 2.4 45.3 1.0
O27 A:H221244 2.6 43.3 1.0
N15 A:H221244 2.7 49.5 1.0
C14 A:H221244 2.8 40.0 1.0
C9 A:H221244 3.6 30.9 1.0
O A:HOH2127 3.6 33.6 1.0
C28 A:H221244 3.6 34.5 1.0
OH A:TYR99 3.7 46.2 1.0
CZ A:TYR99 3.8 44.8 1.0
CB A:TRP215 3.8 27.9 1.0
CE2 A:TYR99 3.9 51.0 1.0
C26 A:H221244 4.1 31.7 1.0
C22 A:H221244 4.1 42.4 1.0
C20 A:H221244 4.4 36.3 1.0
CE1 A:TYR99 4.4 44.3 1.0
N4 A:H221244 4.7 54.3 1.0
CD2 A:TYR99 4.7 38.4 1.0
N1 A:H221244 4.7 41.1 1.0
CA A:TRP215 4.8 35.3 1.0
O A:GLY216 4.9 40.9 1.0
CG A:TRP215 4.9 38.7 1.0

Reference:

K.G.Zbinden, L.Anselm, D.W.Banner, J.M.Benz, F.Blasco, G.Decoret, J.Himber, B.Kuhn, N.Panday, F.Ricklin, P.Risch, D.Schlatter, M.Stahl, S.Thomi, R.Unger, W.Haap. Design of Novel Aminopyrrolidine Factor Xa Inhibitors From A Screening Hit. Eur.J.Med.Chem. V. 44 2787 2009.
ISSN: ISSN 0223-5234
PubMed: 19200624
DOI: 10.1016/J.EJMECH.2008.12.025
Page generated: Sun Dec 13 11:40:44 2020

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