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Calcium in PDB 3cs7: Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One

Enzymatic activity of Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One

All present enzymatic activity of Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One, PDB code: 3cs7 was solved by R.S.Alexander, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.94 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.500, 72.600, 79.000, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 27.4

Other elements in 3cs7:

The structure of Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One (pdb code 3cs7). 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 Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One, PDB code: 3cs7:

Calcium binding site 1 out of 1 in 3cs7

Go back to Calcium Binding Sites List in 3cs7
Calcium binding site 1 out of 1 in the Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Factor Xa in Complex with the Inhibitor 1-(4-Methoxyphenyl)- 6-(4-(1-(Pyrrolidin-1-Ylmethyl)Cyclopropyl)Phenyl)-3- (Trifluoromethyl)-5,6-Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca301

b:47.4
occ:1.00
 O A:ASN72 2.6 28.0 1.0
O A:GLN75 2.7 59.1 1.0
OE2 A:GLU80 2.7 33.8 1.0
OD2 A:ASP70 2.7 32.4 1.0
O A:HOH314 2.8 33.2 1.0
C A:ASN72 3.5 29.7 1.0
CG A:ASP70 3.6 30.3 1.0
CD A:GLU80 3.7 35.3 1.0
C A:GLN75 3.7 58.3 1.0
N A:GLU77 3.8 57.1 1.0
OD1 A:ASP70 4.0 33.5 1.0
N A:ASN72 4.0 26.4 1.0
CG A:GLU80 4.1 33.8 1.0
CB A:GLU77 4.2 59.1 1.0
CA A:ASN72 4.2 28.7 1.0
N A:THR73 4.3 34.0 1.0
CB A:ASN72 4.4 29.2 1.0
CA A:GLU76 4.4 59.1 1.0
N A:GLU76 4.5 59.3 1.0
N A:GLN75 4.5 52.9 1.0
CA A:THR73 4.5 38.0 1.0
CG A:GLU77 4.6 63.9 1.0
C A:GLU76 4.6 58.2 1.0
CA A:GLU77 4.6 56.7 1.0
N A:ARG71 4.7 24.7 1.0
CA A:GLN75 4.7 57.0 1.0
CB A:ASP70 4.8 29.1 1.0
OE1 A:GLU80 4.8 36.7 1.0
CA A:ASP70 4.9 26.9 1.0
C A:THR73 4.9 41.1 1.0
CG A:GLN75 5.0 60.9 1.0

Reference:

J.X.Qiao, D.L.Cheney, R.S.Alexander, A.M.Smallwood, S.R.King, K.He, A.R.Rendina, J.M.Luettgen, R.M.Knabb, R.R.Wexler, P.Y.Lam. Achieving Structural Diversity Using the Perpendicular Conformation of Alpha-Substituted Phenylcyclopropanes to Mimic the Bioactive Conformation of Ortho-Substituted Biphenyl P4 Moieties: Discovery of Novel, Highly Potent Inhibitors of Factor Xa. Bioorg.Med.Chem.Lett. V. 18 4118 2008.
ISSN: ISSN 0960-894X
PubMed: 18550370
DOI: 10.1016/J.BMCL.2008.05.095
Page generated: Sat Jul 13 08:45:06 2024

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