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Chlorine in PDB 3kl6: Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor

Enzymatic activity of Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor

All present enzymatic activity of Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor:
3.4.21.6;

Protein crystallography data

The structure of Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor, PDB code: 3kl6 was solved by K.Aertgeerts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.17 / 1.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.002, 70.345, 78.546, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 21.2

Other elements in 3kl6:

The structure of Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor also contains other interesting chemical elements:

Calcium (Ca) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor (pdb code 3kl6). 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 Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor, PDB code: 3kl6:

Chlorine binding site 1 out of 1 in 3kl6

Go back to Chlorine Binding Sites List in 3kl6
Chlorine binding site 1 out of 1 in the Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Tetrahydropyrimidin-2(1H)-One Derivative Tak-442: A Potent, Selective and Orally Active Factor Xa Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:12.9
occ:1.00
CL14 A:4431 0.0 12.9 1.0
C13 A:4431 1.7 10.9 1.0
C12 A:4431 2.7 12.0 1.0
C15 A:4431 2.7 11.5 1.0
CZ A:TYR228 3.3 10.3 1.0
CE1 A:TYR228 3.5 10.6 1.0
CA A:GLY226 3.5 9.0 1.0
O A:ILE227 3.5 8.3 1.0
N A:ILE227 3.6 8.6 1.0
OH A:TYR228 3.6 12.1 1.0
C A:GLY226 3.7 8.6 1.0
CE2 A:TYR228 3.8 9.8 1.0
CG1 A:VAL213 3.8 9.8 1.0
CB A:ALA190 3.9 10.9 1.0
CD1 A:TYR228 4.0 10.1 1.0
C11 A:4431 4.0 11.7 1.0
C16 A:4431 4.0 11.4 1.0
C A:ILE227 4.1 8.1 1.0
O A:TRP215 4.1 8.9 1.0
CD2 A:TYR228 4.2 9.0 1.0
O A:HOH267 4.3 14.9 1.0
CG A:TYR228 4.4 9.4 1.0
N A:SER214 4.4 9.6 1.0
CA A:ILE227 4.5 8.7 1.0
CA A:VAL213 4.5 9.1 1.0
C17 A:4431 4.5 11.5 1.0
OD1 A:ASP189 4.5 15.6 1.0
O A:GLY226 4.6 8.8 1.0
CB A:VAL213 4.6 8.8 1.0
N A:TRP215 4.8 8.6 1.0
N A:GLY226 4.8 9.3 1.0
C A:TRP215 4.9 8.9 1.0
N A:TYR228 4.9 8.2 1.0
C A:VAL213 4.9 9.2 1.0
CG2 A:VAL213 5.0 9.9 1.0

Reference:

T.Fujimoto, Y.Imaeda, N.Konishi, K.Hiroe, M.Kawamura, G.P.Textor, K.Aertgeerts, K.Kubo. Discovery of A Tetrahydropyrimidin-2(1H)-One Derivative (Tak-442) As A Potent, Selective, and Orally Active Factor Xa Inhibitor. J.Med.Chem. V. 53 3517 2010.
ISSN: ISSN 0022-2623
PubMed: 20355714
DOI: 10.1021/JM901699J
Page generated: Sat Dec 12 09:51:18 2020

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