Chlorine in PDB 6x5p: Discovery of Hydroxy Pyrimidine Factor Ixa Inhibitors

All present enzymatic activity of Discovery of Hydroxy Pyrimidine Factor Ixa Inhibitors:
3.4.21.22;

The structure of Discovery of Hydroxy Pyrimidine Factor Ixa Inhibitors, PDB code: 6x5p was solved by C.L.Jayne, T.Andreani, T.Chan, M.V.Chelliah, M.C.Clasby, M.Dwyer, K.A.Eagen, S.Fried, W.J.Greenlee, Z.Guo, B.Hawes, A.Hruza, R.Ingram, K.M.Keertikar, S.Neelamkavil, P.Reichert, Y.Xia, S.Chackalamannil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.39 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.547, 100.547, 97.799, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 23.9

The binding sites of Chlorine atom in the Discovery of Hydroxy Pyrimidine Factor Ixa Inhibitors (pdb code 6x5p). 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 Hydroxy Pyrimidine Factor Ixa Inhibitors, PDB code: 6x5p:

Chlorine binding site 1 out of 1 in the Discovery of Hydroxy Pyrimidine 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 Hydroxy Pyrimidine Factor Ixa Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:48.6 occ:1.00 CL A:UQD301 0.0 48.6 1.0 C16 A:UQD301 1.7 46.8 1.0 H10 A:UQD301 2.4 55.6 0.0 HG22 A:ILE218 2.6 37.5 0.0 C15 A:UQD301 2.7 45.9 1.0 C11 A:UQD301 2.7 46.3 1.0 H13 A:UQD301 2.7 53.6 0.0 HB3 A:SER200 2.9 48.6 0.0 N2 A:UQD301 3.0 46.5 1.0 HA A:TRP220 3.3 44.5 0.0 HA A:SER200 3.3 42.0 0.0 H A:SER200 3.4 42.4 0.0 CG2 A:ILE218 3.5 34.5 1.0 CB A:SER200 3.6 42.3 1.0 O A:SER219 3.6 35.7 1.0 HG21 A:ILE218 3.7 37.6 0.0 O A:CYS196 3.7 42.0 1.0 CA A:SER200 3.8 38.0 1.0 N A:SER200 3.8 36.5 1.0 C A:SER219 3.8 35.3 1.0 HA A:GLN197 3.8 52.4 0.0 HG23 A:ILE218 3.8 37.0 0.0 OG A:SER200 3.9 48.8 1.0 HB2 A:ASP199 4.0 41.4 0.0 C14 A:UQD301 4.0 45.5 1.0 N A:TRP220 4.0 35.9 1.0 C12 A:UQD301 4.0 46.0 1.0 CA A:TRP220 4.1 38.0 1.0 C A:CYS196 4.1 41.5 1.0 O A:HOH484 4.1 40.4 1.0 HB2 A:SER195 4.2 43.7 0.0 H16 A:UQD301 4.2 57.8 0.0 C9 A:UQD301 4.3 47.1 1.0 O A:UQD301 4.3 47.7 1.0 N A:SER219 4.4 33.1 1.0 C13 A:UQD301 4.5 45.4 1.0 N A:GLN197 4.5 41.8 1.0 H A:TRP220 4.5 39.8 0.0 C A:TRP220 4.5 38.0 1.0 HA A:CYS196 4.5 50.5 0.0 H A:SER219 4.6 34.9 0.0 OG A:SER195 4.6 41.6 1.0 HB2 A:SER200 4.6 48.7 0.0 H A:CYS196 4.6 46.6 0.0 CA A:SER219 4.6 33.7 1.0 H A:ASP199 4.6 44.4 0.0 CA A:GLN197 4.6 42.2 1.0 C A:ILE218 4.6 33.4 1.0 H A:UQD301 4.7 51.9 0.0 C A:ASP199 4.7 35.5 1.0 O A:TRP220 4.7 37.0 1.0 N A:CYS196 4.7 39.0 1.0 HG A:SER200 4.7 58.0 0.0 CA A:CYS196 4.8 40.9 1.0 C8 A:UQD301 4.8 47.6 1.0 CB A:ILE218 4.8 33.5 1.0 H A:GLY198 4.8 48.6 0.0 H11 A:UQD301 4.9 58.1 0.0 HB A:ILE218 4.9 35.3 0.0 CB A:SER195 4.9 38.5 1.0 HA A:SER219 4.9 36.2 0.0 O A:ILE218 4.9 33.6 1.0 CB A:ASP199 4.9 35.9 1.0

C.L.Jayne, T.Andreani, T.Y.Chan, M.V.Chelliah, M.C.Clasby, M.Dwyer, K.A.Eagen, S.Fried, W.J.Greenlee, Z.Guo, B.Hawes, A.Hruza, R.Ingram, K.M.Keertikar, S.Neelamkavil, P.Reichert, Y.Xia, S.Chackalamannil. Discovery of Hydroxy Pyrimidine Factor Ixa Inhibitors. Bioorg.Med.Chem.Lett. V. 30 27279 2020.
ISSN: ESSN 1464-3405
PubMed: 32527459
DOI: 10.1016/J.BMCL.2020.127279