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Calcium in PDB 4nga: Factor Viia in Complex with the Inhibitor (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide

Enzymatic activity of Factor Viia in Complex with the Inhibitor (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide

All present enzymatic activity of Factor Viia in Complex with the Inhibitor (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide, PDB code: 4nga was solved by A.Wei, R.Anumula, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.93 / 2.15
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.130, 95.130, 117.060, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.8

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide (pdb code 4nga). 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 (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide, PDB code: 4nga:

Calcium binding site 1 out of 1 in 4nga

Go back to Calcium Binding Sites List in 4nga
Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide


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 (2R)-2-[(1-Aminoisoquinolin- 6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N-[2-(Propan-2- Ylsulfonyl)Benzyl]Ethanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:31.3
occ:1.00
 O H:GLU75 2.2 44.6 1.0
OE1 H:GLU70 2.3 29.9 1.0
O H:ASP72 2.3 29.4 1.0
OE2 H:GLU80 2.3 28.8 1.0
O H:HOH402 2.4 34.0 1.0
O H:HOH401 2.5 30.1 1.0
CD H:GLU70 3.3 34.0 1.0
C H:GLU75 3.4 41.4 1.0
CD H:GLU80 3.4 43.3 1.0
C H:ASP72 3.4 31.2 1.0
OE2 H:GLU70 3.6 33.7 1.0
CG H:GLU80 3.8 33.0 1.0
N H:ASP72 4.0 28.0 1.0
O H:HOH405 4.2 21.9 1.0
CA H:HIS76 4.2 32.0 1.0
N H:HIS76 4.2 33.6 1.0
CA H:ASP72 4.2 28.3 1.0
N H:LEU73 4.4 28.2 1.0
N H:GLU75 4.4 37.8 1.0
CA H:GLU75 4.5 38.3 1.0
N H:ASP77 4.5 31.2 1.0
O H:HOH425 4.5 29.2 1.0
OE1 H:GLU80 4.5 24.8 1.0
N H:HIS71 4.5 25.2 1.0
O H:HOH587 4.6 36.5 1.0
CA H:LEU73 4.6 28.5 1.0
O H:HOH538 4.6 47.2 1.0
CG H:GLU70 4.6 30.3 1.0
CB H:ASP72 4.7 30.2 1.0
C H:HIS76 4.8 35.2 1.0
CG H:GLU75 4.9 57.2 1.0
C H:LEU73 4.9 34.8 1.0
C H:HIS71 5.0 30.2 1.0

Reference:

X.Zhang, W.Jiang, S.Jacutin-Porte, P.W.Glunz, Y.Zou, X.Chen, A.H.Nirschl, N.R.Wurtz, J.M.Luettgen, A.R.Rendina, G.Luo, T.M.Harper, A.Wei, R.Anumula, D.L.Cheney, R.M.Knabb, P.C.Wong, R.R.Wexler, E.S.Priestley. Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective Tf-Fviia Inhibitors Acs Med.Chem.Lett. V. 5 188 2014.
ISSN: ISSN 1948-5875
Page generated: Sun Jul 14 11:03:46 2024

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