Calcium in PDB 4isi: Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide

Enzymatic activity of Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide

All present enzymatic activity of Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide:
3.4.21.21;

Protein crystallography data

The structure of Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide, PDB code: 4isi was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.42 / 1.94
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.420, 95.420, 117.100, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 23

Other elements in 4isi:

The structure of Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide (pdb code 4isi). 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 Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide, PDB code: 4isi:

Calcium binding site 1 out of 1 in 4isi

Go back to Calcium Binding Sites List in 4isi
Calcium binding site 1 out of 1 in the Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Factor Viia in Complex with the Inhibitor (6S)-N-(4- Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo- 4,6,7,8-Tetrahydropyrrolo[1,2-A]Pyrazine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:20.8
occ:1.00
 O H:GLU75 2.5 31.0 1.0
OE1 H:GLU70 2.5 18.3 1.0
O H:ASP72 2.5 19.5 1.0
OE1 H:GLU80 2.5 20.7 1.0
O H:HOH429 2.6 21.1 1.0
O H:HOH569 2.7 19.3 1.0
CD H:GLU70 3.4 20.0 1.0
C H:GLU75 3.5 29.2 1.0
C H:ASP72 3.5 18.9 1.0
CD H:GLU80 3.5 20.2 1.0
OE2 H:GLU70 3.7 21.0 1.0
CG H:GLU80 3.9 17.5 1.0
N H:ASP72 3.9 19.5 1.0
CA H:HIS76 4.1 26.5 1.0
N H:HIS76 4.2 27.2 1.0
O H:HOH408 4.2 23.6 1.0
CA H:ASP72 4.2 20.4 1.0
N H:GLU75 4.4 26.6 1.0
O H:HOH449 4.5 25.7 1.0
N H:ASP77 4.5 26.2 1.0
N H:LEU73 4.5 19.9 1.0
N H:HIS71 4.5 16.3 1.0
CA H:GLU75 4.5 29.6 1.0
CB H:ASP72 4.6 22.0 1.0
OE2 H:GLU80 4.6 19.4 1.0
CA H:LEU73 4.6 20.9 1.0
C H:HIS76 4.8 27.0 1.0
CG H:GLU70 4.8 16.4 1.0
C H:LEU73 4.9 21.7 1.0
C H:HIS71 5.0 19.2 1.0

Reference:

X.Zhang, P.W.Glunz, W.Jiang, A.Schmitt, M.Newman, F.A.Barbera, J.M.Bozarth, A.R.Rendina, A.Wei, X.Wen, K.A.Rossi, J.M.Luettgen, P.C.Wong, R.M.Knabb, R.R.Wexler, E.Scott Priestley. Design and Synthesis of Bicyclic Pyrazinone and Pyrimidinone Amides As Potent Tf-Fviia Inhibitors. Bioorg.Med.Chem.Lett. V. 23 1604 2013.
ISSN: ISSN 0960-894X
PubMed: 23416003
DOI: 10.1016/J.BMCL.2013.01.094
Page generated: Sat Dec 12 04:52:19 2020

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