Chlorine in PDB 3u8t: Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys

All present enzymatic activity of Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys:
3.4.21.5;

The structure of Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys, PDB code: 3u8t was solved by A.C.Figueiredo, C.C.Clement, M.Philipp, P.J.B.Pereira, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.99 / 1.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.800, 77.100, 83.430, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 19.5

The structure of Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys also contains other interesting chemical elements:

Iodine	(I)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys (pdb code 3u8t). 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 Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys, PDB code: 3u8t:

Chlorine binding site 1 out of 1 in the Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Thrombin Complexed with D-Phe-Pro-D-Arg-Cys within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl604 b:15.4 occ:1.00 O H:HOH919 3.7 37.5 1.0 NE2 H:HIS407 3.7 17.4 1.0 O H:HOH859 3.9 26.4 1.0 CB H:TRP569 3.9 13.2 1.0 N H:TRP569 4.0 16.2 1.0 CA H:LEU566 4.0 11.7 1.0 O H:ARG565 4.1 15.7 1.0 CD2 H:LEU566 4.2 18.2 1.0 C H:LEU566 4.3 17.5 1.0 O H:LEU566 4.4 12.5 1.0 CE H:LYS568 4.5 31.1 0.4 CB H:LYS568 4.5 26.5 0.4 CA H:TRP569 4.5 16.5 1.0 NZ H:LYS568 4.6 28.4 0.4 CE1 H:HIS407 4.6 21.2 1.0 CD2 H:HIS407 4.7 14.3 1.0 CB H:LEU566 4.8 11.3 1.0 CB H:LYS568 4.8 26.9 0.6 N H:LYS568 4.8 19.4 1.0 C H:LYS568 4.9 20.3 1.0 CA H:LYS568 5.0 22.3 0.4

A.C.Figueiredo, C.C.Clement, S.Zakia, J.Gingold, M.Philipp, P.J.Pereira. Rational Design and Characterization of D-Phe-Pro-D-Arg-Derived Direct Thrombin Inhibitors. Plos One V. 7 34354 2012.
ISSN: ESSN 1932-6203
PubMed: 22457833
DOI: 10.1371/JOURNAL.PONE.0034354