Chlorine in PDB 1mue: Thrombin-Hirugen-L405,426

All present enzymatic activity of Thrombin-Hirugen-L405,426:
3.4.21.5;

The structure of Thrombin-Hirugen-L405,426, PDB code: 1mue was solved by C.S.Burgey, K.A.Robinson, T.A.Lyle, P.G.Nantermet, H.G.Selnick, R.C.Isaacs, S.D.Lewis, B.J.Lucas, J.A.Krueger, R.Singh, C.Miller-Stein, R.B.White, B.Wong, E.A.Lyle, M.T.Stranieri, J.J.Cook, D.R.Mcmasters, J.M.Pellicore, S.Pal, A.A.Wallace, F.C.Clayton, D.Bohn, D.C.Welsh, J.J.Lynch, Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.Vacca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.010, 72.110, 72.840, 90.00, 100.66, 90.00
R / Rfree (%)	20.1 / n/a

The structure of Thrombin-Hirugen-L405,426 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Thrombin-Hirugen-L405,426 (pdb code 1mue). 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 Thrombin-Hirugen-L405,426, PDB code: 1mue:

Chlorine binding site 1 out of 1 in the Thrombin-Hirugen-L405,426


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin-Hirugen-L405,426 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl248 b:49.2 occ:1.00 CL43 B:CDD248 0.0 49.2 1.0 C21 B:CDD248 1.7 49.2 1.0 C22 B:CDD248 2.7 48.9 1.0 N20 B:CDD248 2.8 49.4 1.0 C24 B:CDD248 3.0 51.6 1.0 CD2 B:HIS57 3.7 18.4 1.0 CZ B:TYR60A 3.7 26.0 1.0 CE2 B:TYR60A 3.7 26.1 1.0 CH2 B:TRP60D 4.0 43.1 1.0 CE1 B:TYR60A 4.0 22.4 1.0 N23 B:CDD248 4.0 49.7 1.0 CD2 B:TYR60A 4.0 20.9 1.0 CD1 B:LEU99 4.0 21.5 1.0 C19 B:CDD248 4.0 49.4 1.0 CG B:HIS57 4.1 18.4 1.0 CZ3 B:TRP60D 4.1 44.1 1.0 CD1 B:TYR60A 4.2 24.6 1.0 CG B:TYR60A 4.2 22.4 1.0 OH B:TYR60A 4.3 26.2 1.0 CB B:HIS57 4.3 15.1 1.0 C25 B:CDD248 4.3 52.5 1.0 NE2 B:HIS57 4.4 19.3 1.0 C18 B:CDD248 4.5 50.4 1.0 CZ2 B:TRP60D 4.6 42.9 1.0 O44 B:CDD248 4.6 56.0 1.0 CD2 B:LEU99 4.8 21.1 1.0 CE3 B:TRP60D 4.8 42.6 1.0 ND1 B:HIS57 4.8 19.2 1.0 CG B:LEU99 4.9 21.7 1.0

C.S.Burgey, K.A.Robinson, T.A.Lyle, P.G.Nantermet, H.G.Selnick, R.C.Isaacs, S.D.Lewis, B.J.Lucas, J.A.Krueger, R.Singh, C.Miller-Stein, R.B.White, B.Wong, E.A.Lyle, M.T.Stranieri, J.J.Cook, D.R.Mcmasters, J.M.Pellicore, S.Pal, A.A.Wallace, F.C.Clayton, D.Bohn, D.C.Welsh, J.J.Lynch, Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.Vacca. Pharmacokinetic Optimization of 3-Amino-6-Chloropyrazinone Acetamide Thrombin Inhibitors. Implementation of P3 Pyridine N-Oxides to Deliver An Orally Bioavailable Series Containing P1 N-Benzylamides. Bioorg.Med.Chem.Lett. V. 13 1353 2003.
ISSN: ISSN 0960-894X
PubMed: 12657281
DOI: 10.1016/S0960-894X(03)00099-4