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Calcium in PDB 4na9: Factor Viia in Complex with the Inhibitor 3'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid

Enzymatic activity of Factor Viia in Complex with the Inhibitor 3'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid

All present enzymatic activity of Factor Viia in Complex with the Inhibitor 3'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor 3'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid, PDB code: 4na9 was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.53 / 2.24
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.210, 95.210, 115.710, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 24.5

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor 3'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid (pdb code 4na9). 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'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid, PDB code: 4na9:

Calcium binding site 1 out of 1 in 4na9

Go back to Calcium Binding Sites List in 4na9
Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor 3'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid


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'-Amino-5'-[(2S,4R)-6- Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]Biphenyl-2- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:22.7
occ:1.00
 O H:GLU75 2.1 37.7 1.0
O H:HOH401 2.3 23.6 1.0
O H:ASP72 2.3 18.6 1.0
OE1 H:GLU80 2.4 21.7 1.0
O H:HOH402 2.4 31.9 1.0
OE1 H:GLU70 2.4 23.2 1.0
C H:GLU75 3.3 37.0 1.0
CD H:GLU70 3.4 28.9 1.0
C H:ASP72 3.5 20.6 1.0
CD H:GLU80 3.5 36.1 1.0
OE2 H:GLU70 3.7 27.5 1.0
CG H:GLU80 4.0 28.2 1.0
N H:ASP72 4.0 17.4 1.0
CA H:HIS76 4.0 30.9 1.0
N H:HIS76 4.1 31.0 1.0
O H:HOH413 4.2 19.6 1.0
CA H:ASP72 4.2 18.1 1.0
N H:GLU75 4.3 38.2 1.0
CA H:GLU75 4.3 36.8 1.0
N H:ASP77 4.4 31.8 1.0
N H:LEU73 4.4 18.5 1.0
O H:HOH440 4.5 21.9 1.0
OE2 H:GLU80 4.5 20.6 1.0
CB H:ASP72 4.6 20.4 1.0
CA H:LEU73 4.6 20.8 1.0
N H:HIS71 4.6 20.4 1.0
C H:HIS76 4.7 35.0 1.0
CG H:GLU70 4.8 18.8 1.0
C H:LEU73 4.9 29.1 1.0
CB H:GLU75 4.9 38.4 1.0
OD1 H:ASP77 5.0 37.2 1.0

Reference:

M.L.Quan, P.C.Wong, C.Wang, F.Woerner, J.M.Smallheer, F.A.Barbera, J.M.Bozarth, R.L.Brown, M.R.Harpel, J.M.Luettgen, P.E.Morin, T.Peterson, V.Ramamurthy, A.R.Rendina, K.A.Rossi, C.A.Watson, A.Wei, G.Zhang, D.Seiffert, R.R.Wexler. Tetrahydroquinoline Derivatives As Potent and Selective Factor Xia Inhibitors. J.Med.Chem. V. 57 955 2014.
ISSN: ISSN 0022-2623
PubMed: 24405333
DOI: 10.1021/JM401670X
Page generated: Sun Jul 14 10:58:46 2024

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