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Calcium in PDB 4jyu: 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- (Phenylsulfonyl)Ethanamide

Enzymatic activity of 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- (Phenylsulfonyl)Ethanamide

All present enzymatic activity of 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- (Phenylsulfonyl)Ethanamide:
3.4.21.21;

Protein crystallography data

The structure of 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- (Phenylsulfonyl)Ethanamide, PDB code: 4jyu 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) 24.18 / 1.80
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.200, 95.200, 117.500, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 19.2

Calcium Binding Sites:

The binding sites of Calcium atom in 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- (Phenylsulfonyl)Ethanamide (pdb code 4jyu). 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 (2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)Phenyl]-N- (Phenylsulfonyl)Ethanamide, PDB code: 4jyu:

Calcium binding site 1 out of 1 in 4jyu

Go back to Calcium Binding Sites List in 4jyu
Calcium binding site 1 out of 1 in 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- (Phenylsulfonyl)Ethanamide


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

b:18.4
occ:1.00
 O H:GLU75 2.3 28.7 1.0
OE2 H:GLU80 2.3 20.1 1.0
OE1 H:GLU70 2.3 16.2 1.0
O H:ASP72 2.4 17.5 1.0
O H:HOH666 2.4 22.9 1.0
O H:HOH665 2.5 16.9 1.0
CD H:GLU70 3.3 19.2 1.0
CD H:GLU80 3.4 21.4 1.0
C H:GLU75 3.5 26.9 1.0
C H:ASP72 3.5 17.1 1.0
OE2 H:GLU70 3.7 21.7 1.0
CG H:GLU80 3.8 16.4 1.0
N H:ASP72 4.0 16.8 1.0
O H:HOH418 4.2 17.6 1.0
CA H:HIS76 4.2 21.9 1.0
CA H:ASP72 4.2 16.4 1.0
N H:HIS76 4.3 21.6 1.0
N H:GLU75 4.4 23.0 1.0
O H:HOH429 4.4 21.9 1.0
N H:LEU73 4.4 16.4 1.0
N H:ASP77 4.5 21.0 1.0
CA H:GLU75 4.5 23.6 1.0
OE1 H:GLU80 4.5 17.9 1.0
N H:HIS71 4.5 13.7 1.0
O H:HOH457 4.5 26.9 1.0
O H:HOH490 4.6 30.7 1.0
CB H:ASP72 4.6 17.8 1.0
CA H:LEU73 4.6 16.4 1.0
CG H:GLU70 4.7 14.4 1.0
CG H:GLU75 4.7 41.7 1.0
C H:HIS76 4.8 25.4 1.0
C H:LEU73 4.9 21.8 1.0
OD1 H:ASP77 5.0 19.1 1.0
C H:HIS71 5.0 17.6 1.0

Reference:

P.W.Glunz, X.Zhang, Y.Zou, I.Delucca, A.H.Nirschl, X.Cheng, C.A.Weigelt, D.L.Cheney, A.Wei, R.Anumula, J.M.Luettgen, A.R.Rendina, M.Harpel, G.Luo, R.Knabb, P.C.Wong, R.R.Wexler, E.S.Priestley. Nonbenzamidine Acylsulfonamide Tissue Factor-Factor Viia Inhibitors. Bioorg.Med.Chem.Lett. V. 23 5244 2013.
ISSN: ISSN 0960-894X
PubMed: 23845220
DOI: 10.1016/J.BMCL.2013.06.027
Page generated: Sun Jul 14 08:42:21 2024

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