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Chlorine in PDB 2p94: Factor Xa in Complex with the Inhibitor 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide

Enzymatic activity of Factor Xa in Complex with the Inhibitor 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide

All present enzymatic activity of Factor Xa in Complex with the Inhibitor 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide, PDB code: 2p94 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) 34.52 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.029, 72.546, 78.489, 90.00, 90.00, 90.00
R / Rfree (%) 29.5 / 33

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xa in Complex with the Inhibitor 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide (pdb code 2p94). 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 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide, PDB code: 2p94:

Chlorine binding site 1 out of 1 in 2p94

Go back to Chlorine Binding Sites List in 2p94
Chlorine binding site 1 out of 1 in the Factor Xa in Complex with the Inhibitor 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide


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 3-Chloro-N-((1R,2S)- 2-(4-(2-Oxopyridin-1(2H)-Yl)Benzamido)Cyclohexyl)-1H- Indole-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:21.5
occ:1.00
 CL17 A:ME41 0.0 21.5 1.0
C14 A:ME41 1.8 24.7 1.0
C15 A:ME41 2.8 23.6 1.0
C13 A:ME41 3.0 23.0 1.0
N A:ILE227 3.5 22.4 1.0
CA A:GLY226 3.6 25.1 1.0
C18 A:ME41 3.6 20.2 1.0
CZ A:TYR228 3.7 23.5 1.0
CE1 A:TYR228 3.7 22.4 1.0
CG1 A:VAL213 3.7 20.6 1.0
O A:TRP215 3.7 28.1 1.0
C A:GLY226 3.8 23.5 1.0
CB A:ALA190 3.8 27.6 1.0
O A:ILE227 3.9 20.2 1.0
OH A:TYR228 3.9 22.6 1.0
N16 A:ME41 4.0 24.4 1.0
C12 A:ME41 4.1 24.0 1.0
CE2 A:TYR228 4.2 22.6 1.0
CD1 A:TYR228 4.2 24.4 1.0
C A:ILE227 4.3 22.1 1.0
C A:TRP215 4.4 28.3 1.0
CA A:ILE227 4.5 22.3 1.0
N A:SER214 4.6 20.5 1.0
N A:TRP215 4.6 25.4 1.0
CD2 A:TYR228 4.6 22.9 1.0
CG A:TYR228 4.6 24.5 1.0
CA A:VAL213 4.7 20.1 1.0
CB A:VAL213 4.7 21.9 1.0
O A:HOH267 4.7 21.3 1.0
O A:GLY226 4.8 23.7 1.0
N A:GLY226 5.0 26.9 1.0
CA A:TRP215 5.0 27.2 1.0

Reference:

J.X.Qiao, C.-H.Chang, D.L.Cheney, P.E.Morin, G.Z.Wang, S.R.King, T.C.Wang, A.R.Rendina, J.M.Luettgen, R.M.Knabb, R.R.Wexler, P.Y.S.Lam. Sar and X-Ray Structures of Enantiopure 1,2-Cis-(1R,2S)-Cyclopentyldiamine and Cyclohexyldiamine Derivatives As Inhibitors of Coagulation Factor Xa Bioorg.Med.Chem.Lett. V. 17 4419 2007.
ISSN: ISSN 0960-894X
PubMed: 17588746
DOI: 10.1016/J.BMCL.2007.06.029
Page generated: Sat Jul 20 10:02:28 2024

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