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Calcium in PDB 5l2y: Factor Viia in Complex with the Inhibitor 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid

Enzymatic activity of Factor Viia in Complex with the Inhibitor 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid

All present enzymatic activity of Factor Viia in Complex with the Inhibitor 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid, PDB code: 5l2y was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.65 / 1.82
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.390, 95.390, 117.220, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 18.9

Other elements in 5l2y:

The structure of Factor Viia in Complex with the Inhibitor 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid also contains other interesting chemical elements:

Fluorine (F) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid (pdb code 5l2y). 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 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid, PDB code: 5l2y:

Calcium binding site 1 out of 1 in 5l2y

Go back to Calcium Binding Sites List in 5l2y
Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid


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 1-[(2R,15R)-2-[(1-Amino-4- Fluoroisoquinolin-6-Yl)Amino]-4,15,20-Trimethyl-3,12-Dioxo-13-Oxa-4, 11-Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6,8,10(21),16,19- Hexaen-7-Yl] Cyclobutane-1-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:18.2
occ:1.00
 O H:GLU75 2.2 25.4 1.0
OE1 H:GLU80 2.3 18.7 1.0
O H:ASP72 2.3 17.2 1.0
OE1 H:GLU70 2.3 17.1 1.0
O H:HOH409 2.3 20.5 1.0
O H:HOH594 2.4 19.4 1.0
CD H:GLU70 3.3 18.6 1.0
CD H:GLU80 3.4 20.9 1.0
C H:ASP72 3.4 16.8 1.0
C H:GLU75 3.5 25.5 1.0
OE2 H:GLU70 3.6 22.8 1.0
CG H:GLU80 3.8 17.2 1.0
N H:ASP72 4.0 15.8 1.0
O H:HOH453 4.2 16.3 1.0
CA H:HIS76 4.2 20.9 1.0
CA H:ASP72 4.2 15.9 1.0
N H:HIS76 4.2 21.2 1.0
O H:HOH522 4.4 19.1 1.0
N H:LEU73 4.4 16.0 1.0
N H:GLU75 4.5 22.2 1.0
OE2 H:GLU80 4.5 17.4 1.0
N H:ASP77 4.5 19.7 1.0
CA H:GLU75 4.5 22.6 1.0
N H:HIS71 4.5 14.5 1.0
O H:HOH403 4.5 25.6 1.0
O H:HOH503 4.6 31.6 1.0
CB H:ASP72 4.6 17.7 1.0
CA H:LEU73 4.7 15.8 1.0
CG H:GLU70 4.7 16.4 1.0
C H:HIS76 4.8 23.6 1.0
C H:LEU73 4.9 21.4 1.0
C H:HIS71 5.0 18.1 1.0

Reference:

V.U.Ladziata, P.W.Glunz, Y.Zou, X.Zhang, W.Jiang, S.Jacutin-Porte, D.L.Cheney, A.Wei, J.M.Luettgen, T.M.Harper, P.C.Wong, D.Seiffert, R.R.Wexler, E.S.Priestley. Synthesis and P1' Sar Exploration of Potent Macrocyclic Tissue Factor-Factor Viia Inhibitors. Bioorg.Med.Chem.Lett. V. 26 5051 2016.
ISSN: ESSN 1464-3405
PubMed: 27612545
DOI: 10.1016/J.BMCL.2016.08.088
Page generated: Sat Dec 12 05:35:06 2020

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