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Fluorine 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:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine 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:

Fluorine binding site 1 out of 1 in 5l2y

Go back to Fluorine Binding Sites List in 5l2y
Fluorine 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 Fluorine with other atoms in the F 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:F301

b:29.5
occ:1.00
 F40 H:70D301 0.0 29.5 1.0
C20 H:70D301 1.4 25.2 1.0
C16 H:70D301 2.4 21.6 1.0
C21 H:70D301 2.4 20.6 1.0
H61 H:70D301 2.5 17.6 0.0
H64 H:70D301 2.7 20.6 0.0
C15 H:70D301 2.8 17.7 1.0
N H:GLY219 3.0 33.7 1.0
O H:HOH597 3.0 31.4 1.0
C H:GLY219 3.2 33.9 1.0
O H:HOH707 3.3 23.4 1.0
C H:GLY216 3.4 30.1 1.0
CA H:GLY219 3.4 32.5 1.0
O H:GLY216 3.4 28.5 1.0
O H:GLY219 3.5 33.4 1.0
N H:CYS220 3.5 28.3 0.3
O H:HOH599 3.5 25.6 1.0
N H:CYS220 3.6 28.9 0.7
N22 H:70D301 3.7 22.0 1.0
C17 H:70D301 3.7 19.9 1.0
N H:GLN217 3.7 31.8 1.0
CA H:GLY216 3.8 22.0 1.0
C H:GLN217 3.9 39.0 1.0
N H:GLY216 4.0 19.8 1.0
CA H:CYS220 4.0 27.2 0.3
C23 H:70D301 4.1 20.7 1.0
C14 H:70D301 4.2 17.9 1.0
CA H:CYS220 4.2 28.2 0.7
CA H:GLN217 4.2 33.2 1.0
CB H:CYS220 4.3 26.5 0.3
H51 H:70D301 4.4 19.9 0.0
H56 H:70D301 4.4 19.1 0.0
O H:HOH527 4.7 28.0 1.0
O H:GLN217 4.8 42.3 1.0
C18 H:70D301 4.8 20.4 1.0
CB H:CYS220 4.9 27.9 0.7
C H:TRP215 4.9 21.1 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: Thu Aug 1 11:18:11 2024

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