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Fluorine in PDB 2y7x: The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs

Enzymatic activity of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs

All present enzymatic activity of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs:
3.4.21.6;

Protein crystallography data

The structure of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs, PDB code: 2y7x was solved by N.S.Watson, C.Adams, D.Belton, D.Brown, C.L.Burns-Kurtis, L.Chaudry, C.Chan, M.A.Convery, D.E.Davies, A.M.Exall, J.D.Harling, W.R.Irving, S.Irvine, S.Kleanthous, I.M.Mclay, A.J.Pateman, A.N.Patikis, T.J.Roethka, S.Senger, G.J.Stelman, J.R.Toomey, R.I.West, 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) 20.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.859, 71.599, 78.279, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23

Other elements in 2y7x:

The structure of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs (pdb code 2y7x). 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 Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs, PDB code: 2y7x:

Fluorine binding site 1 out of 1 in 2y7x

Go back to Fluorine Binding Sites List in 2y7x
Fluorine binding site 1 out of 1 in the The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs


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 Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1246

b:49.4
occ:1.00
 F1 A:MZA1246 0.0 49.4 1.0
C7 A:MZA1246 1.3 48.2 1.0
C8 A:MZA1246 2.4 48.5 1.0
C6 A:MZA1246 2.4 47.3 1.0
O3 A:MZA1246 2.6 48.5 1.0
N2 A:MZA1246 2.8 48.2 1.0
C5 A:MZA1246 2.9 45.7 1.0
C25 A:MZA1246 3.0 49.1 1.0
O A:HOH2196 3.5 40.8 1.0
O A:HOH2195 3.6 59.2 1.0
C9 A:MZA1246 3.6 47.3 1.0
C11 A:MZA1246 3.7 47.5 1.0
CB A:TRP215 3.7 39.5 1.0
CE2 A:TYR99 3.8 44.3 1.0
O A:HOH2076 3.8 48.6 1.0
CZ A:TYR99 4.0 43.1 1.0
OH A:TYR99 4.0 41.2 1.0
C12 A:MZA1246 4.1 48.0 1.0
C10 A:MZA1246 4.2 45.0 1.0
C14 A:MZA1246 4.3 47.5 1.0
C1 A:MZA1246 4.3 47.9 1.0
O A:HOH2001 4.4 71.5 1.0
CD2 A:TYR99 4.4 40.3 1.0
CG A:TRP215 4.6 41.4 1.0
C13 A:MZA1246 4.7 47.5 1.0
CA A:TRP215 4.7 39.4 1.0
CE1 A:TYR99 4.7 42.6 1.0
N3 A:MZA1246 4.8 44.0 1.0
C3 A:MZA1246 4.9 46.3 1.0
O A:HOH2198 5.0 59.0 1.0

Reference:

N.S.Watson, C.Adams, D.Belton, D.Brown, C.L.Burns-Kurtis, L.Chaudry, C.Chan, M.A.Convery, D.E.Davies, A.M.Exall, J.D.Harling, S.Irvine, W.R.Irving, S.Kleanthous, I.M.Mclay, A.J.Pateman, A.N.Patikis, T.J.Roethke, S.Senger, G.J.Stelman, J.R.Toomey, R.I.West, C.Whittaker, P.Zhou, R.J.Young. The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs. Bioorg.Med.Chem.Lett. V. 21 1588 2011.
ISSN: ISSN 0960-894X
PubMed: 21349711
DOI: 10.1016/J.BMCL.2011.01.129
Page generated: Sun Dec 13 11:42:10 2020

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