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Calcium in PDB 4zxx: Factor Viia in Complex with the Inhibitor N-{3-[(2R)-1-{(2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-Phenylacetyl}Pyrrolidin-2-Yl]-4- (Propan-2-Ylsulfonyl)Phenyl}Acetamide

Enzymatic activity of Factor Viia in Complex with the Inhibitor N-{3-[(2R)-1-{(2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-Phenylacetyl}Pyrrolidin-2-Yl]-4- (Propan-2-Ylsulfonyl)Phenyl}Acetamide

All present enzymatic activity of Factor Viia in Complex with the Inhibitor N-{3-[(2R)-1-{(2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-Phenylacetyl}Pyrrolidin-2-Yl]-4- (Propan-2-Ylsulfonyl)Phenyl}Acetamide:
3.4.21.21;

Protein crystallography data

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

Resolution Low / High (Å) 34.01 / 2.60
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.280, 95.280, 118.190, 90.00, 90.00, 90.00
R / Rfree (%) 21.8 / 24.8

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor N-{3-[(2R)-1-{(2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-Phenylacetyl}Pyrrolidin-2-Yl]-4- (Propan-2-Ylsulfonyl)Phenyl}Acetamide (pdb code 4zxx). 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 N-{3-[(2R)-1-{(2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-Phenylacetyl}Pyrrolidin-2-Yl]-4- (Propan-2-Ylsulfonyl)Phenyl}Acetamide, PDB code: 4zxx:

Calcium binding site 1 out of 1 in 4zxx

Go back to Calcium Binding Sites List in 4zxx
Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor N-{3-[(2R)-1-{(2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-Phenylacetyl}Pyrrolidin-2-Yl]-4- (Propan-2-Ylsulfonyl)Phenyl}Acetamide


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 N-{3-[(2R)-1-{(2R)-2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-Phenylacetyl}Pyrrolidin-2-Yl]-4- (Propan-2-Ylsulfonyl)Phenyl}Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:27.4
occ:1.00
 O H:GLU75 2.2 32.2 1.0
OE1 H:GLU80 2.2 19.2 1.0
OE1 H:GLU70 2.3 31.0 1.0
O H:ASP72 2.4 21.5 1.0
O H:HOH443 2.9 30.1 1.0
O H:HOH432 3.2 38.1 1.0
C H:GLU75 3.3 31.2 1.0
CD H:GLU70 3.3 33.6 1.0
CD H:GLU80 3.4 23.2 1.0
C H:ASP72 3.5 22.9 1.0
OE2 H:GLU70 3.6 34.5 1.0
CG H:GLU80 3.9 22.0 1.0
CA H:HIS76 4.0 23.9 1.0
O H:HOH410 4.0 14.4 1.0
N H:HIS76 4.0 25.4 1.0
N H:ASP72 4.0 17.8 1.0
CA H:ASP72 4.2 17.8 1.0
OE2 H:GLU80 4.4 11.2 1.0
CA H:GLU75 4.4 27.8 1.0
N H:ASP77 4.5 22.9 1.0
N H:LEU73 4.5 19.7 1.0
N H:GLU75 4.5 27.8 1.0
N H:HIS71 4.7 18.1 1.0
CG H:GLU70 4.7 19.2 1.0
CB H:ASP72 4.7 18.9 1.0
C H:HIS76 4.7 27.8 1.0
CA H:LEU73 4.7 19.2 1.0

Reference:

E.S.Priestley, D.L.Cheney, I.Delucca, A.Wei, J.M.Luettgen, A.R.Rendina, P.C.Wong, R.R.Wexler. Structure-Based Design of Macrocyclic Coagulation Factor Viia Inhibitors. J.Med.Chem. V. 58 6225 2015.
ISSN: ISSN 0022-2623
PubMed: 26151189
DOI: 10.1021/ACS.JMEDCHEM.5B00788
Page generated: Sun Jul 14 16:11:51 2024

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