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Calcium in PDB 5u6j: Factor Viia in Complex with the Inhibitor 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide

Enzymatic activity of Factor Viia in Complex with the Inhibitor 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide

All present enzymatic activity of Factor Viia in Complex with the Inhibitor 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide, PDB code: 5u6j was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.53 / 2.30
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.430, 95.430, 117.670, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 22

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide (pdb code 5u6j). 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 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide, PDB code: 5u6j:

Calcium binding site 1 out of 1 in 5u6j

Go back to Calcium Binding Sites List in 5u6j
Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide


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 3-{[(2R)-17-Ethyl-4-Methyl- 3,12-Dioxo-7-[(Propan-2-Yl)Sulfonyl]-13-Oxa-4,11- Diazatricyclo[14.2.2.1~6,10~]Henicosa-1(18),6(21),7,9,16,19-Hexaen-2- Yl]Amino}Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:23.6
occ:1.00
 O H:GLU75 2.1 37.3 1.0
OE1 H:GLU80 2.3 23.7 1.0
O H:ASP72 2.3 23.1 1.0
O H:HOH445 2.3 32.4 1.0
OE1 H:GLU70 2.4 24.3 1.0
O H:HOH493 2.5 24.1 1.0
C H:GLU75 3.3 34.5 1.0
CD H:GLU70 3.3 30.7 1.0
CD H:GLU80 3.4 36.2 1.0
C H:ASP72 3.4 23.9 1.0
OE2 H:GLU70 3.6 24.2 1.0
CG H:GLU80 3.9 24.0 1.0
N H:ASP72 4.0 20.4 1.0
O H:HOH435 4.1 15.5 1.0
CA H:HIS76 4.1 27.3 1.0
N H:HIS76 4.1 28.0 1.0
CA H:ASP72 4.2 20.4 1.0
CA H:GLU75 4.4 31.1 1.0
N H:GLU75 4.4 31.7 1.0
N H:LEU73 4.4 20.1 1.0
OE2 H:GLU80 4.5 20.9 1.0
O H:HOH410 4.5 32.6 1.0
O H:HOH466 4.5 24.6 1.0
O H:HOH414 4.5 40.7 1.0
N H:ASP77 4.5 26.7 1.0
CB H:ASP72 4.6 22.0 1.0
N H:HIS71 4.6 19.6 1.0
CA H:LEU73 4.7 20.4 1.0
CG H:GLU70 4.7 18.5 1.0
C H:HIS76 4.8 30.3 1.0
CB H:GLU75 4.9 32.6 1.0
C H:LEU73 4.9 28.1 1.0
C H:HIS71 5.0 22.9 1.0
OD1 H:ASP77 5.0 32.4 1.0

Reference:

N.R.Wurtz, B.L.Parkhurst, I.Delucca, P.W.Glunz, W.Jiang, X.Zhang, D.L.Cheney, J.M.Bozarth, A.R.Rendina, A.Wei, T.Harper, J.M.Luettgen, Y.Wu, P.C.Wong, D.A.Seiffert, R.R.Wexler, E.S.Priestley. Neutral Macrocyclic Factor Viia Inhibitors. Bioorg. Med. Chem. Lett. V. 27 2650 2017.
ISSN: ESSN 1464-3405
PubMed: 28460818
DOI: 10.1016/J.BMCL.2017.04.008
Page generated: Mon Jul 15 11:27:42 2024

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