Chlorine in PDB 4yzu: Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead

All present enzymatic activity of Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead:
3.4.21.22;

The structure of Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead, PDB code: 4yzu was solved by A.Hruza, P.Reichert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.64 / 1.41
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	98.911, 98.911, 94.610, 90.00, 90.00, 120.00
R / Rfree (%)	14.5 / 16.1

The structure of Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead (pdb code 4yzu). 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 Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead, PDB code: 4yzu:

Chlorine binding site 1 out of 1 in the Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:28.5 occ:1.00 H B:LEU117 2.1 18.6 1.0 HA B:ARG116 2.9 19.5 1.0 N B:LEU117 3.1 19.9 1.0 HB3 B:LEU117 3.3 19.3 1.0 HG3 B:ARG116 3.3 37.7 1.0 HB2 B:LEU117 3.4 20.5 1.0 CB B:LEU117 3.7 20.8 1.0 CA B:ARG116 3.8 18.6 1.0 O B:HOH342 3.9 23.4 1.0 C B:ARG116 4.0 21.0 1.0 CA B:LEU117 4.0 20.6 1.0 CG B:ARG116 4.2 36.8 1.0 CB B:ARG116 4.4 23.2 1.0 HB2 B:ARG116 4.4 23.3 1.0 O B:LEU117 4.6 25.1 1.0 HG2 B:ARG116 4.6 37.1 1.0 HD22 B:LEU117 4.8 24.1 1.0 O B:HOH315 4.8 27.1 1.0 O B:TYR115 4.8 20.9 1.0 C B:LEU117 4.8 24.6 1.0 HA B:LEU117 4.9 20.2 1.0 O B:HOH332 4.9 24.8 1.0

D.L.Parker, S.Walsh, B.Li, E.Kim, A.Sharipour, C.Smith, Y.H.Chen, R.Berger, B.Harper, T.Zhang, M.Park, M.Shu, J.Wu, J.Xu, S.Dewnani, E.C.Sherer, A.Hruza, P.Reichert, W.Geissler, L.Sonatore, K.Ellsworth, J.Balkovec, W.Greenlee, H.B.Wood. Rapid Development of Two Factor Ixa Inhibitors From Hit to Lead. Bioorg.Med.Chem.Lett. V. 25 2321 2015.
ISSN: ESSN 1464-3405
PubMed: 25937013
DOI: 10.1016/J.BMCL.2015.04.025