Fluorine in PDB 1w7g: Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107

All present enzymatic activity of Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107:
3.4.21.5;

The structure of Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107, PDB code: 1w7g was solved by J.Remiche, E.Sauvage, R.Herman, P.Charlier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.510, 71.343, 72.555, 90.00, 100.59, 90.00
R / Rfree (%)	24.3 / 27.2

The binding sites of Fluorine atom in the Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107 (pdb code 1w7g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107, PDB code: 1w7g:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107 within 5.0Å range: probe atom residue distance (Å) B Occ H:F300 b:29.6 occ:1.00 F61 H:MIU300 0.0 29.6 1.0 C6 H:MIU300 1.4 26.8 1.0 F6 H:MIU300 2.2 27.7 1.0 F1 H:MIU300 2.2 30.1 1.0 C5 H:MIU300 2.4 25.0 1.0 O H:HOH2062 2.8 18.7 1.0 C4 H:MIU300 3.0 24.2 1.0 C10 H:MIU300 3.5 22.8 1.0 CD1 H:ILE174 3.8 17.8 1.0 O H:HOH2063 3.9 16.8 1.0 C3 H:MIU300 4.4 23.5 1.0 C1 H:MIU300 4.7 21.6 1.0 OH H:TYR60A 5.0 20.4 1.0

Fluorine binding site 2 out of 3 in the Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107 within 5.0Å range: probe atom residue distance (Å) B Occ H:F300 b:30.1 occ:1.00 F1 H:MIU300 0.0 30.1 1.0 C6 H:MIU300 1.4 26.8 1.0 F6 H:MIU300 2.2 27.7 1.0 F61 H:MIU300 2.2 29.6 1.0 C5 H:MIU300 2.4 25.0 1.0 O H:HOH2062 2.9 18.7 1.0 C4 H:MIU300 3.0 24.2 1.0 O H:HOH2063 3.3 16.8 1.0 CD1 H:LEU99 3.5 18.0 1.0 C10 H:MIU300 3.5 22.8 1.0 CG H:LEU99 3.9 16.5 1.0 CB H:TRP215 4.1 10.3 1.0 C3 H:MIU300 4.4 23.5 1.0 CG H:TRP215 4.4 10.6 1.0 OH H:TYR60A 4.6 20.4 1.0 C28 H:MIU300 4.6 20.6 1.0 C27 H:MIU300 4.6 18.6 1.0 O15 H:MIU300 4.6 15.4 1.0 CD2 H:TRP215 4.6 11.8 1.0 C1 H:MIU300 4.7 21.6 1.0 CE3 H:TRP215 4.7 12.9 1.0 CD2 H:LEU99 4.8 16.5 1.0 CB H:LEU99 5.0 13.7 1.0

Fluorine binding site 3 out of 3 in the Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Alpha-Thrombin Complex with Sulfated Hirudin (Residues 54-65) and L- Arginine Template Inhibitor CS107 within 5.0Å range: probe atom residue distance (Å) B Occ H:F300 b:27.7 occ:1.00 F6 H:MIU300 0.0 27.7 1.0 C6 H:MIU300 1.4 26.8 1.0 F61 H:MIU300 2.2 29.6 1.0 F1 H:MIU300 2.2 30.1 1.0 C5 H:MIU300 2.4 25.0 1.0 C10 H:MIU300 2.8 22.8 1.0 CE3 H:TRP215 3.3 12.9 1.0 O H:HOH2063 3.6 16.8 1.0 CD1 H:ILE174 3.7 17.8 1.0 C4 H:MIU300 3.7 24.2 1.0 CD2 H:TRP215 3.8 11.8 1.0 CB H:TRP215 4.0 10.3 1.0 CZ3 H:TRP215 4.0 14.2 1.0 O H:HOH2062 4.1 18.7 1.0 CG H:TRP215 4.1 10.6 1.0 O H:GLY216 4.2 15.1 1.0 C1 H:MIU300 4.2 21.6 1.0 O15 H:MIU300 4.3 15.4 1.0 N H:GLY216 4.6 12.9 1.0 C H:GLY216 4.7 15.3 1.0 C3 H:MIU300 4.9 23.5 1.0 CE2 H:TRP215 4.9 10.8 1.0 CG H:GLU217 5.0 24.6 1.0

C.Salvagnini, C.Michaux, J.Remiche, J.Wouters, P.Charlier, J.Marchand-Brynaert. Design, Synthesis and Evaluation of Graftable Thrombin Inhibitors For the Preparation of Blood-Compatible Polymer Materials. Org.Biomol.Chem. V. 3 4209 2005.
ISSN: ISSN 1477-0520
PubMed: 16294249
DOI: 10.1039/B510239A