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Calcium in PDB 2p16: Factor Xa in Complex with the Inhibitor Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide

Enzymatic activity of Factor Xa in Complex with the Inhibitor Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide

All present enzymatic activity of Factor Xa in Complex with the Inhibitor Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide, PDB code: 2p16 was solved by R.Alexander, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.44 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.400, 72.800, 79.400, 90.00, 90.00, 90.00
R / Rfree (%) 25.5 / 31.9

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Xa in Complex with the Inhibitor Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide (pdb code 2p16). 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 Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide, PDB code: 2p16:

Calcium binding site 1 out of 1 in 2p16

Go back to Calcium Binding Sites List in 2p16
Calcium binding site 1 out of 1 in the Factor Xa in Complex with the Inhibitor Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide


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 Apixaban (Bms- 562247) Aka 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxo-1- Piperidinyl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3, 4- C]Pyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca301

b:40.1
occ:1.00
 O A:ASN72 2.5 24.8 1.0
OE1 A:GLU80 2.7 33.6 1.0
OD2 A:ASP70 2.8 30.7 1.0
O A:GLN75 3.0 57.3 1.0
OE1 A:GLU77 3.0 66.0 1.0
C A:ASN72 3.5 29.2 1.0
C A:GLN75 3.6 56.5 1.0
CD A:GLU80 3.6 35.1 1.0
CG A:ASP70 3.7 28.9 1.0
CA A:GLU76 3.8 57.1 1.0
CG A:GLU80 3.8 31.8 1.0
CD A:GLU77 3.9 65.2 1.0
N A:GLU76 4.0 57.1 1.0
N A:GLU77 4.0 55.3 1.0
OD1 A:ASP70 4.0 30.1 1.0
N A:ASN72 4.2 26.7 1.0
CG A:GLU77 4.3 60.9 1.0
CA A:ASN72 4.3 28.9 1.0
C A:GLU76 4.4 55.8 1.0
N A:THR73 4.5 31.8 1.0
OE1 A:GLN75 4.5 60.4 1.0
CB A:ASN72 4.5 30.2 1.0
N A:GLN75 4.6 52.8 1.0
CA A:THR73 4.6 38.0 1.0
CA A:GLN75 4.7 55.8 1.0
N A:ARG71 4.8 22.8 1.0
OE2 A:GLU80 4.8 36.3 1.0
CB A:ASP70 4.8 25.6 1.0
C A:THR73 4.9 40.7 1.0
CB A:GLU77 4.9 56.8 1.0
OE2 A:GLU77 4.9 67.1 1.0
CA A:ASP70 5.0 24.0 1.0

Reference:

D.J.Pinto, M.J.Orwat, S.Koch, K.A.Rossi, R.S.Alexander, A.Smallwood, P.C.Wong, A.R.Rendina, J.M.Luettgen, R.M.Knabb, K.He, B.Xin, R.R.Wexler, P.Y.Lam. Discovery of 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxopiperidin-1- Yl)Phenyl)-4,5,6,7-Tetrahydro- 1H-Pyrazolo[3,4-C]Pyridine-3-Carboxamide (Apixaban, Bms-562247), A Highly Potent, Selective, Efficacious, and Orally Bioavailable Inhibitor of Blood Coagulation Factor Xa. J.Med.Chem. V. 50 5339 2007.
ISSN: ISSN 0022-2623
PubMed: 17914785
DOI: 10.1021/JM070245N
Page generated: Fri Jul 12 14:55:44 2024

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