Chlorine in PDB 1ql8: Factor Xa Specific Inhibitor in Complex with Bovine Trypsin

All present enzymatic activity of Factor Xa Specific Inhibitor in Complex with Bovine Trypsin:
3.4.21.4;

The structure of Factor Xa Specific Inhibitor in Complex with Bovine Trypsin, PDB code: 1ql8 was solved by M.T.Stubbs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 3.00
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	125.810, 125.810, 125.810, 90.00, 90.00, 90.00
R / Rfree (%)	19 / n/a

The structure of Factor Xa Specific Inhibitor in Complex with Bovine Trypsin also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Factor Xa Specific Inhibitor in Complex with Bovine Trypsin (pdb code 1ql8). 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 Factor Xa Specific Inhibitor in Complex with Bovine Trypsin, PDB code: 1ql8:

Chlorine binding site 1 out of 1 in the Factor Xa Specific Inhibitor in Complex with Bovine Trypsin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa Specific Inhibitor in Complex with Bovine Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl999 b:15.3 occ:0.00 CL32 A:ZEN999 0.0 15.3 0.0 C29 A:ZEN999 1.8 18.5 0.0 C30 A:ZEN999 2.7 17.1 0.0 C28 A:ZEN999 2.7 17.2 0.0 C31 A:ZEN999 4.0 15.8 0.0 C27 A:ZEN999 4.1 16.3 0.0 O A:HOH2007 4.1 47.1 1.0 CZ A:TYR151 4.2 23.3 1.0 CE1 A:TYR151 4.3 23.5 1.0 CE2 A:TYR151 4.4 24.7 1.0 OH A:TYR151 4.6 25.3 1.0 C26 A:ZEN999 4.6 18.6 0.0 CD1 A:TYR151 4.7 24.6 1.0 NE2 A:GLN192 4.7 35.0 1.0 CD2 A:TYR151 4.7 22.2 1.0 CG A:TYR151 4.9 19.7 1.0

M.T.Stubbs, S.Reyda, F.Dullweber, M.Moeller, G.Klebe, D.Dorsch, W.W.K.R.Mederski, H.Wurziger. pH-Dependent Binding Modes Observed in Trypsin Crystals: Lessons For the Structure-Based Drug Design Chembiochem V. 3 246 2002.
ISSN: ISSN 1439-4227
PubMed: 11921406
DOI: 10.1002/1439-7633(20020301)3:2/3<246::AID-CBIC246>3.0.CO;2-#