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Chlorine in PDB 3cen: Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide

Enzymatic activity of Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide

All present enzymatic activity of Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide, PDB code: 3cen was solved by C.-H.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.70 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.900, 72.500, 78.800, 90.00, 90.00, 90.00
R / Rfree (%) 25 / 29.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide (pdb code 3cen). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide, PDB code: 3cen:

Chlorine binding site 1 out of 1 in 3cen

Go back to Chlorine Binding Sites List in 3cen
Chlorine binding site 1 out of 1 in the Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa in Complex with the Inhibitor N-(2-(((5-Chloro-2- Pyridinyl) Amino)Sulfonyl)Phenyl)-4-(2-Oxo-1(2H)- Pyridinyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:20.8
occ:1.00
 CL31 A:FXA1 0.0 20.8 1.0
C28 A:FXA1 1.8 24.1 1.0
C29 A:FXA1 2.8 24.5 1.0
C27 A:FXA1 2.9 14.5 1.0
CB A:ALA190 3.7 19.2 1.0
N A:ILE227 3.7 18.0 1.0
CA A:GLY226 3.7 20.2 1.0
O A:TRP215 3.7 21.7 1.0
CZ A:TYR228 3.7 18.0 1.0
CG1 A:VAL213 3.7 16.7 1.0
O A:ILE227 3.8 17.2 1.0
OH A:TYR228 3.9 18.3 1.0
CE1 A:TYR228 3.9 16.6 1.0
C A:GLY226 4.0 17.8 1.0
N30 A:FXA1 4.1 28.1 1.0
CE2 A:TYR228 4.2 18.0 1.0
C26 A:FXA1 4.3 29.3 1.0
OD1 A:ASP189 4.3 24.3 1.0
C A:ILE227 4.4 16.9 1.0
O A:HOH428 4.4 19.6 1.0
C A:TRP215 4.4 22.8 1.0
CD1 A:TYR228 4.4 16.4 1.0
N A:TRP215 4.6 20.3 1.0
N A:SER214 4.6 17.8 1.0
CA A:ILE227 4.6 18.4 1.0
CD2 A:TYR228 4.7 16.9 1.0
C25 A:FXA1 4.7 30.2 1.0
CA A:ALA190 4.8 21.2 1.0
CB A:VAL213 4.8 15.2 1.0
CA A:VAL213 4.8 16.8 1.0
CG A:TYR228 4.8 15.8 1.0
N A:ALA190 4.8 21.4 1.0
O A:GLY226 4.9 19.2 1.0
CA A:TRP215 5.0 22.9 1.0

Reference:

J.R.Corte, T.Fang, D.J.P.Pinto, W.Han, Z.Hu, X.-J.Jiang, Y.-L.Li, J.F.Gauuan, M.Hadden, D.Orton, A.R.Rendina, J.M.Luettgen, P.C.Wong, K.He, P.Morin, C.-H.Chang, D.L.Cheney, R.M.Knabb, R.R.Wexler, P.Y.S.Lam. Structure-Activity Relationships of Anthranilamide-Based Factor Xa Inhibitors Containing Piperidinone and Pyridinone P4 Moieties Bioorg.Med.Chem.Lett. V. 18 2845 2008.
ISSN: ISSN 0960-894X
PubMed: 18424044
DOI: 10.1016/J.BMCL.2008.03.092
Page generated: Sat Jul 20 17:27:47 2024

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