Chlorine in PDB 5tnt: 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;

The structure of Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors, PDB code: 5tnt was solved by I.Sakurada, T.Endo, K.Hikita, T.Hirabayashi, Y.Hosaka, Y.Kato, Y.Maeda, S.Matsumoto, T.Mizuno, A.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)	20.50 / 1.40
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	99.084, 99.084, 94.680, 90.00, 90.00, 120.00
R / Rfree (%)	14.6 / 16.1

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

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors (pdb code 5tnt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery of Novel Aminobenzisoxazole Derivatives As Orally Available Factor Ixa Inhibitors, PDB code: 5tnt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:24.6 occ:1.00 CL1 A:7GQ301 0.0 24.6 1.0 C19 A:7GQ301 1.7 20.1 1.0 C20 A:7GQ301 2.7 22.9 1.0 C18 A:7GQ301 2.8 26.0 1.0 H17 A:7GQ301 2.9 22.7 0.0 HG22 A:ILE213 2.9 15.4 1.0 H18 A:7GQ301 2.9 30.8 0.0 HB2 A:SER190 3.2 17.3 1.0 HG A:SER190 3.2 24.8 1.0 HA A:TRP215 3.3 20.6 1.0 HG A:SER195 3.3 21.0 1.0 OG A:SER190 3.5 22.4 1.0 CG2 A:ILE213 3.5 14.5 1.0 HG23 A:ILE213 3.5 11.8 1.0 O A:HOH528 3.5 25.4 1.0 C21 A:7GQ301 3.6 29.5 1.0 N7 A:7GQ301 3.6 31.4 1.0 HG21 A:ILE213 3.6 16.1 1.0 O A:CYS191 3.7 15.7 1.0 HB2 A:ASP194 3.7 13.8 1.0 OG A:SER195 3.8 21.0 1.0 CB A:SER190 3.8 17.3 1.0 CA A:TRP215 3.9 19.9 1.0 O A:SER214 4.0 19.8 1.0 N5 A:7GQ301 4.0 26.0 1.0 C A:CYS191 4.0 16.4 1.0 N A:TRP215 4.0 19.1 1.0 C17 A:7GQ301 4.0 27.6 1.0 N A:CYS191 4.1 14.5 1.0 HA A:CYS191 4.1 15.6 1.0 C A:TRP215 4.1 23.4 1.0 HA A:SER195 4.1 12.5 1.0 H A:SER195 4.1 16.7 1.0 H A:CYS191 4.1 16.2 1.0 C A:SER214 4.1 19.2 1.0 O A:TRP215 4.3 23.3 1.0 CA A:CYS191 4.3 14.7 1.0 N A:SER195 4.4 14.1 1.0 C A:SER190 4.4 16.9 1.0 H A:TRP215 4.4 19.0 1.0 C16 A:7GQ301 4.5 28.3 1.0 N A:GLY216 4.5 22.7 1.0 H19 A:7GQ301 4.5 31.5 0.0 HA A:GLN192 4.6 18.3 1.0 H A:GLY216 4.6 22.6 1.0 HB3 A:SER190 4.6 15.2 1.0 CA A:SER195 4.6 13.2 1.0 H A:ASP194 4.7 11.6 1.0 N A:SER214 4.7 15.5 1.0 N A:GLN192 4.7 16.7 1.0 CB A:ASP194 4.8 13.6 1.0 CB A:SER195 4.8 18.7 1.0 N6 A:7GQ301 4.8 30.7 1.0 CA A:SER190 4.8 14.9 1.0 O A:SER190 4.9 17.3 1.0 C A:ASP194 4.9 13.9 1.0 CB A:ILE213 5.0 14.1 1.0

Chlorine binding site 2 out of 2 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 2 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:31.6 occ:1.00 CL A:7GQ301 0.0 31.6 1.0 C7 A:7GQ301 1.7 29.0 1.0 HH A:TYR99 2.6 45.1 1.0 C8 A:7GQ301 2.7 28.5 1.0 C6 A:7GQ301 2.7 29.0 1.0 H15 A:7GQ301 2.7 30.8 0.0 HB2 A:TRP215 2.8 20.9 1.0 H6 A:7GQ301 2.8 27.8 0.0 H7 A:7GQ301 2.9 28.7 0.0 C9 A:7GQ301 3.1 31.8 1.0 N3 A:7GQ301 3.2 29.3 1.0 H A:GLY216 3.4 22.6 1.0 OH A:TYR99 3.5 45.2 1.0 O A:GLY216 3.5 28.3 1.0 C15 A:7GQ301 3.7 30.8 1.0 CB A:TRP215 3.7 19.7 1.0 HB3 A:TRP215 3.8 19.1 1.0 CZ A:TYR99 3.9 41.9 1.0 O A:HOH562 3.9 35.6 1.0 N4 A:7GQ301 3.9 28.4 1.0 N5 A:7GQ301 4.0 26.0 1.0 HE3 A:TRP215 4.0 24.1 1.0 C3 A:7GQ301 4.0 28.6 1.0 C5 A:7GQ301 4.0 31.6 1.0 O A:7GQ301 4.0 34.7 1.0 HE1 A:TYR99 4.1 33.3 1.0 C16 A:7GQ301 4.1 28.3 1.0 HA A:TRP215 4.1 20.6 1.0 CE1 A:TYR99 4.2 32.9 1.0 C10 A:7GQ301 4.3 29.5 1.0 N A:GLY216 4.3 22.7 1.0 C11 A:7GQ301 4.4 32.5 1.0 H16 A:7GQ301 4.4 30.5 0.0 C4 A:7GQ301 4.5 33.6 1.0 H9 A:7GQ301 4.5 33.2 0.0 CA A:TRP215 4.5 19.9 1.0 C A:GLY216 4.6 30.7 1.0 CE2 A:TYR99 4.7 37.8 1.0 C20 A:7GQ301 4.7 22.9 1.0 C14 A:7GQ301 4.7 32.2 1.0 CG A:TRP215 4.7 19.7 1.0 CE3 A:TRP215 4.8 23.1 1.0 H5 A:7GQ301 4.9 32.4 0.0 HE2 A:TYR99 4.9 38.5 1.0 H17 A:7GQ301 5.0 22.7 0.0 C17 A:7GQ301 5.0 27.6 1.0

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