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Chlorine in PDB 1v3x: Factor Xa in Complex with the Inhibitor 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine

Enzymatic activity of Factor Xa in Complex with the Inhibitor 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine

All present enzymatic activity of Factor Xa in Complex with the Inhibitor 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine, PDB code: 1v3x 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 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.050, 71.927, 78.799, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 23.3

Other elements in 1v3x:

The structure of Factor Xa in Complex with the Inhibitor 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine 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 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine (pdb code 1v3x). 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 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine, PDB code: 1v3x:

Chlorine binding site 1 out of 1 in 1v3x

Go back to Chlorine Binding Sites List in 1v3x
Chlorine binding site 1 out of 1 in the Factor Xa in Complex with the Inhibitor 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine


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 1-[6-Methyl-4,5,6,7- Tetrahydrothiazolo(5,4-C)Pyridin-2-Yl] Carbonyl-2- Carbamoyl-4-(6-Chloronaphth-2-Ylsulphonyl)Piperazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl700

b:43.0
occ:1.00
 CL1 A:D76700 0.0 43.0 1.0
CN6 A:D76700 1.8 45.2 1.0
CN5 A:D76700 2.7 43.9 1.0
CN7 A:D76700 2.8 43.2 1.0
CZ A:TYR228 3.4 29.7 1.0
CA A:GLY226 3.4 35.0 1.0
CE2 A:TYR228 3.4 29.2 1.0
O A:ILE227 3.5 30.9 1.0
N A:ILE227 3.5 32.0 1.0
OH A:TYR228 3.6 27.6 1.0
C A:GLY226 3.6 33.7 1.0
CE1 A:TYR228 3.9 25.7 1.0
O A:TRP215 3.9 33.3 1.0
CG1 A:VAL213 3.9 30.5 1.0
CB A:ALA190 3.9 34.3 1.0
CD2 A:TYR228 4.0 29.5 1.0
CN4 A:D76700 4.0 44.5 1.0
CN8 A:D76700 4.1 41.3 1.0
C A:ILE227 4.1 31.6 1.0
O A:HOH706 4.2 29.9 1.0
CD1 A:TYR228 4.3 26.0 1.0
CG A:TYR228 4.4 29.9 1.0
CA A:ILE227 4.4 32.0 1.0
N A:SER214 4.4 30.2 1.0
OD1 A:ASP189 4.5 32.8 1.0
O A:GLY226 4.5 33.8 1.0
CN9 A:D76700 4.6 44.1 1.0
C A:TRP215 4.6 33.8 1.0
CA A:VAL213 4.7 31.1 1.0
N A:TRP215 4.7 29.7 1.0
CB A:VAL213 4.8 30.9 1.0
N A:GLY226 4.8 36.2 1.0

Reference:

N.Haginoya, S.Kobayashi, S.Komoriya, T.Yoshino, M.Suzuki, T.Shimada, K.Watanabe, Y.Hirokawa, T.Furugori, T.Nagahara. Synthesis and Conformational Analysis of A Non-Amidine Factor Xa Inhibitor That Incorporates 5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridine As S4 Binding Element J.Med.Chem. V. 47 5167 2004.
ISSN: ISSN 0022-2623
PubMed: 15456260
DOI: 10.1021/JM049884D
Page generated: Sat Jul 20 02:56:42 2024

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