Chlorine in PDB 6tfi: Pxr in Complex with Thrombin Inhibitor Compound 17

All present enzymatic activity of Pxr in Complex with Thrombin Inhibitor Compound 17:
2.3.1.48;

The structure of Pxr in Complex with Thrombin Inhibitor Compound 17, PDB code: 6tfi was solved by R.C.Hillig, V.Puetter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.48 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.356, 88.964, 105.658, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 19.9

The binding sites of Chlorine atom in the Pxr in Complex with Thrombin Inhibitor Compound 17 (pdb code 6tfi). 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 Pxr in Complex with Thrombin Inhibitor Compound 17, PDB code: 6tfi:

Chlorine binding site 1 out of 1 in the Pxr in Complex with Thrombin Inhibitor Compound 17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pxr in Complex with Thrombin Inhibitor Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:62.4 occ:0.70 CL2 B:N6H503 0.0 62.4 0.7 C16 B:N6H503 1.7 53.0 0.7 C17 B:N6H503 2.7 47.1 0.7 C15 B:N6H503 2.7 47.5 0.7 CE B:MET243 3.3 32.5 0.5 CG2 B:VAL211 3.4 33.3 1.0 CG1 B:VAL211 3.6 32.2 1.0 CD1 B:LEU209 3.7 82.7 1.0 CD2 B:LEU209 3.8 78.2 1.0 CB B:TYR306 3.8 27.5 1.0 C18 B:N6H503 4.0 51.4 0.7 C14 B:N6H503 4.0 48.5 0.7 CB B:VAL211 4.0 32.2 1.0 CG B:LEU209 4.1 77.0 1.0 CG B:TYR306 4.1 28.9 1.0 CD1 B:TYR306 4.1 29.7 1.0 SD B:MET243 4.2 32.1 0.5 CE B:MET243 4.2 45.8 0.5 C19 B:N6H503 4.5 51.2 0.7 SD B:MET243 4.6 49.9 0.5 CE3 B:TRP299 4.8 26.4 1.0 CZ3 B:TRP299 4.8 26.2 1.0 CD2 B:TYR306 4.9 30.7 1.0 CE1 B:TYR306 5.0 29.5 1.0

A.Hillisch, K.M.Gericke, S.Allerheiligen, S.Roehrig, M.Schaefer, A.Tersteegen, S.Schulz, P.Lienau, M.Gnoth, V.Puetter, R.C.Hillig, S.Heitmeier. Design, Synthesis, and Pharmacological Characterization of A Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem. V. 63 12574 2020.
ISSN: ISSN 0022-2623
PubMed: 33108181
DOI: 10.1021/ACS.JMEDCHEM.0C01035