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Calcium in PDB 2y7x: The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs

Enzymatic activity of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs

All present enzymatic activity of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs:
3.4.21.6;

Protein crystallography data

The structure of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs, PDB code: 2y7x was solved by N.S.Watson, C.Adams, D.Belton, D.Brown, C.L.Burns-Kurtis, L.Chaudry, C.Chan, M.A.Convery, D.E.Davies, A.M.Exall, J.D.Harling, W.R.Irving, S.Irvine, S.Kleanthous, I.M.Mclay, A.J.Pateman, A.N.Patikis, T.J.Roethka, S.Senger, G.J.Stelman, J.R.Toomey, R.I.West, C.Whittaker, P.Zhou, R.J.Young, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.859, 71.599, 78.279, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23

Other elements in 2y7x:

The structure of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Fluorine (F) 1 atom
Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs (pdb code 2y7x). 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 The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs, PDB code: 2y7x:

Calcium binding site 1 out of 1 in 2y7x

Go back to Calcium Binding Sites List in 2y7x
Calcium binding site 1 out of 1 in the The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1247

b:47.2
occ:1.00
 O A:HOH2048 2.1 50.9 1.0
O A:GLN75 2.3 53.7 1.0
O A:ASN72 2.3 45.6 1.0
OD1 A:ASP70 2.3 43.6 1.0
OE2 A:GLU80 2.3 46.2 1.0
OE2 A:GLU77 2.3 48.2 1.0
CD A:GLU77 3.4 56.4 1.0
C A:ASN72 3.4 44.7 1.0
CD A:GLU80 3.4 48.2 1.0
CG A:ASP70 3.5 40.9 1.0
C A:GLN75 3.5 57.3 1.0
CG A:GLU77 3.7 56.7 1.0
CG A:GLU80 3.7 46.2 1.0
O A:HOH2041 3.8 60.1 1.0
OD2 A:ASP70 4.0 41.0 1.0
N A:ASN72 4.0 41.3 1.0
CA A:ASN72 4.2 43.3 1.0
N A:GLU77 4.2 57.2 1.0
CA A:GLU76 4.2 58.6 1.0
N A:THR73 4.3 46.9 1.0
N A:GLU76 4.3 57.8 1.0
N A:GLN75 4.3 58.0 1.0
CA A:THR73 4.4 50.1 1.0
OE1 A:GLU77 4.5 59.4 1.0
CA A:GLN75 4.5 58.0 1.0
OE1 A:GLU80 4.5 46.0 1.0
CB A:ASN72 4.5 42.6 1.0
CB A:ASP70 4.6 39.5 1.0
CB A:GLU77 4.6 56.2 1.0
N A:ARG71 4.6 38.6 1.0
C A:GLU76 4.7 58.0 1.0
CA A:ASP70 4.7 39.8 1.0
C A:THR73 4.8 52.4 1.0
OE1 A:GLU76 4.8 70.8 1.0
N A:GLU74 5.0 55.2 1.0

Reference:

N.S.Watson, C.Adams, D.Belton, D.Brown, C.L.Burns-Kurtis, L.Chaudry, C.Chan, M.A.Convery, D.E.Davies, A.M.Exall, J.D.Harling, S.Irvine, W.R.Irving, S.Kleanthous, I.M.Mclay, A.J.Pateman, A.N.Patikis, T.J.Roethke, S.Senger, G.J.Stelman, J.R.Toomey, R.I.West, C.Whittaker, P.Zhou, R.J.Young. The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs. Bioorg.Med.Chem.Lett. V. 21 1588 2011.
ISSN: ISSN 0960-894X
PubMed: 21349711
DOI: 10.1016/J.BMCL.2011.01.129
Page generated: Fri Jul 12 19:25:11 2024

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