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Fluorine in PDB 2xbw: Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor

Enzymatic activity of Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor

All present enzymatic activity of Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor, PDB code: 2xbw was solved by D.W.Banner, J.Benz, D.Schlatter, S.Thomi, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.45 / 1.72
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 105.680, 105.680, 49.650, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 21.8

Other elements in 2xbw:

The structure of Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid 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 Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor (pdb code 2xbw). 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 Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor, PDB code: 2xbw:

Fluorine binding site 1 out of 1 in 2xbw

Go back to Fluorine Binding Sites List in 2xbw
Fluorine binding site 1 out of 1 in the Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Xa in Complex with A Pyrrolidine-3,4-Dicarboxylic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1245

b:21.1
occ:1.00
 F30 A:4551245 0.0 21.1 1.0
C16 A:4551245 1.3 20.4 1.0
C15 A:4551245 2.3 21.4 1.0
C13 A:4551245 2.4 18.2 1.0
N12 A:4551245 2.6 21.6 1.0
O A:HOH2091 3.0 53.2 1.0
O A:HOH2186 3.5 33.0 1.0
OH A:TYR99 3.6 22.0 1.0
C11 A:4551245 3.6 18.0 1.0
CZ A:TYR99 3.6 21.7 1.0
C25 A:4551245 3.6 19.2 1.0
CE2 A:TYR99 3.7 20.5 1.0
C5 A:4551245 3.8 24.8 1.0
CB A:TRP215 3.8 15.6 1.0
O A:HOH2227 3.9 67.7 1.0
C24 A:4551245 4.1 17.3 1.0
O A:HOH2193 4.3 38.4 1.0
CE1 A:TYR99 4.3 21.0 1.0
CD2 A:TYR99 4.4 20.0 1.0
O21 A:4551245 4.4 25.8 1.0
O A:HOH2090 4.4 37.1 1.0
C2 A:4551245 4.6 24.5 1.0
O20 A:4551245 4.6 26.5 1.0
CA A:TRP215 4.7 16.4 1.0
O A:SER214 4.7 19.9 1.0
N6 A:4551245 4.8 18.9 1.0
CD1 A:TYR99 4.9 19.9 1.0
CG A:TRP215 5.0 15.9 1.0

Reference:

L.Anselm, D.W.Banner, J.Benz, K.Groebke Zbinden, J.Himber, H.Hilpert, W.Huber, B.Kuhn, J.L.Mary, M.B.Otteneder, N.Panday, F.Ricklin, M.Stahl, S.Thomi, W.Haap. Discovery of A Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} As A Clinical Candidate. Bioorg.Med.Chem. V. 20 5313 2010.
ISSN: ISSN 0968-0896
PubMed: 20650636
DOI: 10.1016/J.BMCL.2010.06.126
Page generated: Wed Jul 31 16:36:45 2024

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