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Calcium in PDB 4x8t: Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One

Enzymatic activity of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One

All present enzymatic activity of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One, PDB code: 4x8t was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.29 / 2.20
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.480, 94.480, 108.090, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 22.1

Other elements in 4x8t:

The structure of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One (pdb code 4x8t). 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 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One, PDB code: 4x8t:

Calcium binding site 1 out of 1 in 4x8t

Go back to Calcium Binding Sites List in 4x8t
Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One


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 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca302

b:34.2
occ:1.00
 OE1 H:GLU80 2.2 28.0 1.0
O H:ASP72 2.3 29.7 1.0
O H:GLU75 2.3 42.3 1.0
OE1 H:GLU70 2.3 32.5 1.0
O H:HOH419 2.3 32.3 1.0
O H:HOH401 2.4 36.6 1.0
CD H:GLU70 3.3 44.9 1.0
CD H:GLU80 3.3 45.5 1.0
C H:ASP72 3.4 30.7 1.0
C H:GLU75 3.4 40.4 1.0
OE2 H:GLU70 3.6 33.7 1.0
CG H:GLU80 3.8 31.5 1.0
N H:ASP72 4.0 29.5 1.0
CA H:HIS76 4.1 33.9 1.0
N H:HIS76 4.2 35.2 1.0
O H:HOH426 4.2 29.1 1.0
CA H:ASP72 4.2 29.4 1.0
N H:LEU73 4.4 27.5 1.0
OE2 H:GLU80 4.4 32.3 1.0
O H:HOH407 4.4 27.7 1.0
N H:ASP77 4.5 32.6 1.0
N H:GLU75 4.5 36.3 1.0
CA H:GLU75 4.5 35.4 1.0
O H:HOH460 4.6 36.6 1.0
O H:HOH402 4.6 31.9 1.0
CB H:ASP72 4.6 32.1 1.0
N H:HIS71 4.6 29.0 1.0
CG H:GLU70 4.6 29.3 1.0
CA H:LEU73 4.6 28.8 1.0
C H:HIS76 4.7 36.4 1.0
C H:LEU73 4.9 34.4 1.0
OD1 H:ASP77 5.0 31.7 1.0
C H:HIS71 5.0 31.9 1.0

Reference:

D.L.Cheney, J.M.Bozarth, W.J.Metzler, P.E.Morin, L.Mueller, J.A.Newitt, A.H.Nirschl, A.R.Rendina, J.K.Tamura, A.Wei, X.Wen, N.R.Wurtz, D.A.Seiffert, R.R.Wexler, E.S.Priestley. Discovery of Novel P1 Groups For Coagulation Factor Viia Inhibition Using Fragment-Based Screening. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25764119
DOI: 10.1021/JM501982K
Page generated: Sun Jul 14 14:32:13 2024

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