Fluorine in PDB 6txg: Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound

All present enzymatic activity of Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound:
3.4.21.64;

The structure of Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound, PDB code: 6txg was solved by L.Chiniadis, P.Giastas, I.Bratsos, A.Papakyriakou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.26 / 1.37
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.708, 67.708, 107.314, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 16.8

The structure of Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound also contains other interesting chemical elements:

Ruthenium	(Ru)	2 atoms
Calcium	(Ca)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound (pdb code 6txg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound, PDB code: 6txg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F310 b:32.1 occ:0.77 FAC A:TFS310 0.0 32.1 0.8 CAD A:TFS310 1.3 24.1 0.8 FAG A:TFS310 2.1 31.9 0.8 FAA A:TFS310 2.2 27.0 0.8 SAE A:TFS310 2.7 50.5 0.8 C A:ASN263 2.9 14.6 1.0 O A:ASN263 3.0 15.9 1.0 OAH A:TFS310 3.2 54.2 0.8 OAB A:TFS310 3.2 49.9 0.8 C A:ILE264 3.2 13.9 1.0 N A:PRO265 3.2 12.9 1.0 N A:ILE264 3.3 14.3 1.0 CA A:ASN263 3.3 16.1 1.0 O A:ILE264 3.5 15.4 1.0 CA A:PRO265 3.7 14.2 1.0 CD A:PRO265 3.7 14.2 1.0 CA A:ILE264 3.8 13.3 1.0 OAF A:TFS310 3.9 51.8 0.8 CB A:ASN263 4.1 20.1 1.0 O A:HOH452 4.2 38.5 1.0 CB A:PRO265 4.2 20.1 1.0 O A:HOH602 4.3 34.8 1.0 N A:ASN263 4.5 15.8 1.0 CG A:PRO265 4.5 20.5 1.0 NH2 A:ARG189 4.8 18.5 1.0 O A:HOH624 5.0 22.1 1.0

Fluorine binding site 2 out of 3 in the Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F310 b:31.9 occ:0.77 FAG A:TFS310 0.0 31.9 0.8 CAD A:TFS310 1.3 24.1 0.8 FAC A:TFS310 2.1 32.1 0.8 FAA A:TFS310 2.2 27.0 0.8 SAE A:TFS310 2.7 50.5 0.8 NH2 A:ARG189 3.0 18.5 1.0 O A:HOH602 3.1 34.8 1.0 OAB A:TFS310 3.1 49.9 0.8 OAF A:TFS310 3.2 51.8 0.8 O A:ASN263 3.3 15.9 1.0 O A:HOH624 3.3 22.1 1.0 CD A:PRO265 3.8 14.2 1.0 C A:ASN263 3.9 14.6 1.0 CZ A:ARG189 3.9 14.9 1.0 OAH A:TFS310 3.9 54.2 0.8 NE A:ARG189 4.0 15.5 1.0 N A:PRO265 4.1 12.9 1.0 CG A:PRO265 4.3 20.5 1.0 CB A:PRO265 4.3 20.1 1.0 CA A:ASN263 4.4 16.1 1.0 CB A:ASN263 4.5 20.1 1.0 CA A:PRO265 4.5 14.2 1.0 C A:ILE264 4.6 13.9 1.0 N A:ILE264 4.6 14.3 1.0 CA A:ILE264 4.9 13.3 1.0

Fluorine binding site 3 out of 3 in the Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Proteinase K in Complex with A "Half Sandwich"-Type Ru(II) Coordination Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F310 b:27.0 occ:0.77 FAA A:TFS310 0.0 27.0 0.8 CAD A:TFS310 1.4 24.1 0.8 FAG A:TFS310 2.2 31.9 0.8 FAC A:TFS310 2.2 32.1 0.8 O A:HOH602 2.5 34.8 1.0 SAE A:TFS310 2.8 50.5 0.8 OAF A:TFS310 3.2 51.8 0.8 O A:HOH452 3.2 38.5 1.0 OAH A:TFS310 3.3 54.2 0.8 CA A:ASN263 3.4 16.1 1.0 CB A:ASN263 3.5 20.1 1.0 O A:ASN263 3.7 15.9 1.0 C A:ASN263 3.8 14.6 1.0 OAB A:TFS310 4.0 49.9 0.8 CG A:ASN263 4.1 21.5 1.0 OD1 A:ASN263 4.2 22.8 1.0 NH2 A:ARG189 4.3 18.5 1.0 N A:ILE264 4.7 14.3 1.0 N A:ASN263 4.7 15.8 1.0

L.Chiniadis, I.Bratsos, K.Bethanis, M.Karpusas, P.Giastas, A.Papakyriakou. High-Resolution Crystal Structures of A "Half Sandwich"-Type Ru(II) Coordination Compound Bound to Hen Egg-White Lysozyme and Proteinase K. J.Biol.Inorg.Chem. 2020.
ISSN: ESSN 1432-1327
PubMed: 32266561
DOI: 10.1007/S00775-020-01786-Z