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Calcium in PDB 5tqg: Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione

Enzymatic activity of Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione

All present enzymatic activity of Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione, PDB code: 5tqg was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.58 / 1.90
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.800, 95.800, 117.100, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 20.4

Other elements in 5tqg:

The structure of Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione (pdb code 5tqg). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione, PDB code: 5tqg:

Calcium binding site 1 out of 1 in 5tqg

Go back to Calcium Binding Sites List in 5tqg
Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Factor Viia in Complex with the Inhibitor (5R,11R)-11-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-16-(Cyclopropylsulfonyl)-7-(2,2- Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6, 10~]Icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:21.0
occ:1.00
 O H:GLU75 2.3 30.0 1.0
OE1 H:GLU80 2.3 22.9 1.0
OE1 H:GLU70 2.3 21.6 1.0
O H:ASP72 2.4 19.9 1.0
O H:HOH430 2.4 23.7 1.0
O H:HOH592 2.5 21.5 1.0
CD H:GLU70 3.3 25.6 1.0
CD H:GLU80 3.4 26.7 1.0
C H:GLU75 3.5 28.6 1.0
C H:ASP72 3.5 19.6 1.0
OE2 H:GLU70 3.7 24.6 1.0
CG H:GLU80 3.8 21.5 1.0
N H:ASP72 4.0 17.0 1.0
O H:HOH467 4.1 21.7 1.0
CA H:HIS76 4.2 23.0 1.0
N H:HIS76 4.2 23.6 1.0
CA H:ASP72 4.2 17.7 1.0
OE2 H:GLU80 4.5 20.1 1.0
N H:GLU75 4.5 25.4 1.0
O H:HOH518 4.5 22.9 1.0
N H:ASP77 4.5 23.7 1.0
N H:LEU73 4.5 18.5 1.0
CA H:GLU75 4.5 26.0 1.0
N H:HIS71 4.6 18.8 1.0
O H:HOH408 4.6 28.4 1.0
O H:HOH434 4.6 35.2 1.0
CB H:ASP72 4.7 19.6 1.0
CG H:GLU70 4.7 18.1 1.0
CA H:LEU73 4.7 18.5 1.0
C H:HIS76 4.8 26.9 1.0
C H:LEU73 5.0 23.8 1.0

Reference:

J.M.Richter, D.L.Cheney, J.A.Bates, A.Wei, J.M.Luettgen, A.R.Rendina, T.M.Harper, R.Narayanan, P.C.Wong, D.Seiffert, R.R.Wexler, E.S.Priestley. Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic Fviia Inhibitors. Acs Med Chem Lett V. 8 67 2017.
ISSN: ISSN 1948-5875
PubMed: 28105277
DOI: 10.1021/ACSMEDCHEMLETT.6B00375
Page generated: Mon Jul 15 11:22:45 2024

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