Chlorine in PDB 5tno: Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors

Enzymatic activity of Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors

All present enzymatic activity of Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors:
3.4.21.22;

Protein crystallography data

The structure of Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors, PDB code: 5tno was solved by I.Sakurada, T.Endo, K.Hikita, T.Hirabayashi, Y.Hosaka, Y.Kato, Y.Maeda, S.Matsumoto, T.Mizuno, H.Nagasue, T.Nishimura, S.Shimada, M.Shinozaki, K.Taguchi, K.Takeuchi, T.Yokoyama, A.Hruza, P.Reichert, T.Zhang, H.B.Wood, K.Nakao, S.Furusako, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.55 / 1.54
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 98.835, 98.835, 94.252, 90.00, 90.00, 120.00
R / Rfree (%) 14.5 / 15.8

Other elements in 5tno:

The structure of Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors (pdb code 5tno). 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 Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors, PDB code: 5tno:

Chlorine binding site 1 out of 1 in 5tno

Go back to Chlorine Binding Sites List in 5tno
Chlorine binding site 1 out of 1 in the Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:55.7
occ:1.00
 CL A:UNL301 0.0 55.7 1.0
C16 A:UNL301 1.7 45.3 1.0
C15 A:UNL301 2.7 42.3 1.0
C11 A:UNL301 2.7 44.0 1.0
H11 A:UNL301 2.8 39.1 1.0
H6 A:UNL301 2.8 41.1 1.0
HB2 A:TRP215 2.8 27.9 1.0
HH A:TYR99 3.0 49.6 1.0
H18 A:UNL301 3.1 40.2 1.0
N1 A:UNL301 3.1 40.6 1.0
C10 A:UNL301 3.1 44.5 1.0
OH A:TYR99 3.3 50.1 1.0
H A:GLY216 3.5 27.8 1.0
CZ A:TYR99 3.7 47.8 1.0
O A:GLY216 3.7 33.4 1.0
C6 A:UNL301 3.7 39.1 1.0
H10 A:UNL301 3.8 40.4 1.0
CB A:TRP215 3.8 25.6 1.0
HB3 A:TRP215 3.8 26.3 1.0
HE1 A:TYR99 3.9 40.6 1.0
CE1 A:TYR99 3.9 40.7 1.0
C14 A:UNL301 4.0 43.6 1.0
C12 A:UNL301 4.0 45.9 1.0
O A:UNL301 4.0 44.7 1.0
C7 A:UNL301 4.1 39.3 1.0
HE3 A:TRP215 4.2 28.8 1.0
HA A:TRP215 4.2 23.8 1.0
C8 A:UNL301 4.2 39.4 1.0
H5 A:UNL301 4.3 29.3 1.0
N A:UNL301 4.3 32.7 1.0
CE2 A:TYR99 4.4 44.2 1.0
N A:GLY216 4.5 27.4 1.0
C13 A:UNL301 4.5 45.6 1.0
H12 A:UNL301 4.5 39.5 1.0
C5 A:UNL301 4.6 27.5 1.0
CA A:TRP215 4.6 24.7 1.0
C4 A:UNL301 4.6 28.5 1.0
HE2 A:TYR99 4.7 45.0 1.0
CG A:TRP215 4.8 26.9 1.0
C9 A:UNL301 4.8 36.8 1.0
C A:GLY216 4.9 33.6 1.0
CD1 A:TYR99 4.9 40.8 1.0
H3 A:UNL301 4.9 46.7 1.0
CE3 A:TRP215 4.9 29.1 1.0

Reference:

I.Sakurada, T.Endo, K.Hikita, T.Hirabayashi, Y.Hosaka, Y.Kato, Y.Maeda, S.Matsumoto, T.Mizuno, H.Nagasue, T.Nishimura, S.Shimada, M.Shinozaki, K.Taguchi, K.Takeuchi, T.Yokoyama, A.Hruza, P.Reichert, T.Zhang, H.B.Wood, K.Nakao, S.Furusako. Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors. Bioorg. Med. Chem. Lett. V. 27 2622 2017.
ISSN: ESSN 1464-3405
PubMed: 28408226
DOI: 10.1016/J.BMCL.2017.03.002
Page generated: Sat Dec 12 12:28:53 2020

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