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Chlorine in PDB 2ei6: Factor Xa in Complex with the Inhibitor (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine

Enzymatic activity of Factor Xa in Complex with the Inhibitor (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine

All present enzymatic activity of Factor Xa in Complex with the Inhibitor (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine, PDB code: 2ei6 was solved by M.Suzuki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.805, 72.971, 79.552, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 26.2

Other elements in 2ei6:

The structure of Factor Xa in Complex with the Inhibitor (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xa in Complex with the Inhibitor (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine (pdb code 2ei6). 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 (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine, PDB code: 2ei6:

Chlorine binding site 1 out of 1 in 2ei6

Go back to Chlorine Binding Sites List in 2ei6
Chlorine binding site 1 out of 1 in the Factor Xa in Complex with the Inhibitor (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine


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 (-)-Cis-N1-[(5- Chloroindol-2-Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7- Tetrahydrothiazolo[5,4-C]Pyridin-2-Yl)Carbonyl]-1,2- Cyclohexanediamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl700

b:47.0
occ:1.00
 CL1 A:D92700 0.0 47.0 1.0
C16 A:D92700 1.8 48.1 1.0
C17 A:D92700 2.7 48.4 1.0
C15 A:D92700 2.7 48.0 1.0
CZ A:TYR228 3.4 31.7 1.0
CG1 A:VAL213 3.5 28.9 1.0
OH A:TYR228 3.5 31.8 1.0
N A:ILE227 3.7 34.0 1.0
CA A:GLY226 3.7 34.9 1.0
O A:ILE227 3.7 31.6 1.0
CE1 A:TYR228 3.7 33.5 1.0
CB A:ALA190 3.8 37.8 1.0
CE2 A:TYR228 3.8 31.3 1.0
O A:TRP215 3.9 33.9 1.0
C A:GLY226 4.0 34.8 1.0
C18 A:D92700 4.0 48.4 1.0
C13 A:D92700 4.0 48.8 1.0
C A:ILE227 4.2 33.3 1.0
N A:SER214 4.3 32.5 1.0
CD1 A:TYR228 4.4 32.3 1.0
CD2 A:TYR228 4.4 30.3 1.0
CA A:VAL213 4.4 30.2 1.0
C A:TRP215 4.5 35.2 1.0
CB A:VAL213 4.5 30.3 1.0
O A:HOH701 4.5 35.9 1.0
C12 A:D92700 4.5 48.1 1.0
N A:TRP215 4.5 34.3 1.0
CA A:ILE227 4.6 35.2 1.0
CG A:TYR228 4.7 31.9 1.0
C A:VAL213 4.8 31.4 1.0
O A:GLY226 4.9 33.5 1.0
CA A:TRP215 5.0 35.4 1.0

Reference:

T.Nagata, T.Yoshino, N.Haginoya, K.Yoshikawa, Y.Isobe, T.Furugohri, H.Kanno. Cycloalkanediamine Derivatives As Novel Blood Coagulation Factor Xa Inhibitors. Bioorg.Med.Chem.Lett. V. 17 4683 2007.
ISSN: ISSN 0960-894X
PubMed: 17555959
DOI: 10.1016/J.BMCL.2007.05.068
Page generated: Sat Jul 20 06:48:51 2024

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