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Fluorine in PDB 5i46: Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione

Enzymatic activity of Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione

All present enzymatic activity of Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione, PDB code: 5i46 was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.98 / 2.06
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.300, 95.300, 117.300, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 23.9

Other elements in 5i46:

The structure of Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione (pdb code 5i46). 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 Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione, PDB code: 5i46:

Fluorine binding site 1 out of 1 in 5i46

Go back to Fluorine Binding Sites List in 5i46
Fluorine binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Viia in Complex with the Inhibitor (2R,15R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13- Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19- Hexaene-3,12-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F301

b:33.6
occ:1.00
 F39 H:67O301 0.0 33.6 1.0
C29 H:67O301 1.4 29.9 1.0
H68 H:67O301 2.2 31.6 0.0
C28 H:67O301 2.3 29.5 1.0
C30 H:67O301 2.3 28.7 1.0
H62 H:67O301 2.6 28.8 0.0
O38 H:67O301 2.7 31.6 1.0
O H:HOH432 3.1 42.7 1.0
O H:HIS57 3.1 32.2 1.0
CB H:ASP60 3.3 30.7 1.0
C31 H:67O301 3.6 28.9 1.0
C27 H:67O301 3.6 29.4 1.0
CE H:LYS60A 3.8 75.3 1.0
H61 H:MES306 3.8 37.1 0.0
CG H:LYS60A 3.8 46.2 1.0
CD H:LYS60A 3.9 60.0 1.0
O H:HOH416 4.1 29.7 1.0
C32 H:67O301 4.1 29.1 1.0
CG H:ASP60 4.1 32.8 1.0
OD2 H:ASP60 4.2 33.0 1.0
CA H:ASP60 4.2 28.8 1.0
N H:LYS60A 4.3 33.0 1.0
N H:ASP60 4.3 27.9 1.0
C H:HIS57 4.3 31.9 1.0
O H:HOH461 4.4 32.8 1.0
NZ H:LYS60A 4.4 85.8 1.0
C H:ASP60 4.6 35.6 1.0
C6 H:MES306 4.6 37.0 1.0
CB H:LYS60A 4.7 35.1 1.0
H52 H:MES306 4.8 38.2 0.0
N33 H:67O301 4.8 28.8 1.0
O1 H:MES306 4.8 35.6 1.0
C26 H:67O301 4.9 29.7 1.0
H64 H:67O301 4.9 28.9 0.0
H61 H:67O301 5.0 29.8 0.0

Reference:

P.W.Glunz, L.Mueller, D.L.Cheney, V.Ladziata, Y.Zou, N.R.Wurtz, A.Wei, P.C.Wong, R.R.Wexler, E.S.Priestley. Atropisomer Control in Macrocyclic Factor Viia Inhibitors. J.Med.Chem. V. 59 4007 2016.
ISSN: ISSN 0022-2623
PubMed: 27015008
DOI: 10.1021/ACS.JMEDCHEM.6B00244
Page generated: Thu Aug 1 10:05:51 2024

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