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Fluorine in PDB 2q1j: The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors

Enzymatic activity of The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors

All present enzymatic activity of The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors:
3.4.21.6;

Protein crystallography data

The structure of The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors, PDB code: 2q1j was solved by J.T.Kohrt, K.J.Filipski, W.L.Cody, C.F.Bigge, E.Zhang, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.896, 72.741, 78.335, 90.00, 90.00, 90.00
R / Rfree (%) 23 / 27.2

Other elements in 2q1j:

The structure of The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors 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 The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors (pdb code 2q1j). 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 The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors, PDB code: 2q1j:

Fluorine binding site 1 out of 1 in 2q1j

Go back to Fluorine Binding Sites List in 2q1j
Fluorine binding site 1 out of 1 in the The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:46.6
occ:1.00
 F1 A:FXI801 0.0 46.6 1.0
C16 A:FXI801 1.3 44.5 1.0
C17 A:FXI801 2.4 44.7 1.0
C15 A:FXI801 2.4 43.1 1.0
N1 A:FXI801 2.8 41.2 1.0
O A:GLY216 3.2 30.6 1.0
CA A:GLU217 3.6 33.7 1.0
C14 A:FXI801 3.7 43.8 1.0
C18 A:FXI801 3.7 46.1 1.0
C1 A:FXI801 3.7 38.3 1.0
C A:GLY216 3.7 30.6 1.0
N A:GLU217 3.9 31.9 1.0
C19 A:FXI801 4.1 45.1 1.0
CG A:GLU217 4.1 35.0 1.0
O1 A:FXI801 4.2 41.3 1.0
CB A:GLU217 4.3 34.1 1.0
CE3 A:TRP215 4.5 29.4 1.0
CE2 A:PHE174 4.6 43.9 1.0
C10 A:FXI801 4.7 37.7 1.0
N A:GLY219 4.7 33.1 1.0
C A:GLU217 4.7 32.7 1.0
N A:GLY216 4.8 28.8 1.0
CA A:GLY216 4.8 30.0 1.0
N2 A:FXI801 4.9 35.8 1.0
C21 A:FXI801 4.9 47.1 1.0
C29 A:FXI801 5.0 52.4 1.0

Reference:

J.T.Kohrt, K.J.Filipski, W.L.Cody, C.F.Bigge, F.La, K.Welch, T.Dahring, J.W.Bryant, D.Leonard, G.Bolton, L.Narasimhan, E.Zhang, J.T.Peterson, S.Haarer, V.Sahasrabudhe, N.Janiczek, S.Desiraju, M.Hena, C.Fiakpui, N.Saraswat, R.Sharma, S.Sun, S.N.Maiti, R.Leadley, J.J.Edmunds. The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors Bioorg.Med.Chem. V. 14 4379 2006.
ISSN: ISSN 0968-0896
PubMed: 16529937
DOI: 10.1016/J.BMC.2006.02.040
Page generated: Wed Jul 31 15:39:50 2024

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