Chlorine in PDB 1t3p: Half-Sandwich Arene Ruthenium(II)-Enzyme Complex

All present enzymatic activity of Half-Sandwich Arene Ruthenium(II)-Enzyme Complex:
3.2.1.17;

The structure of Half-Sandwich Arene Ruthenium(II)-Enzyme Complex, PDB code: 1t3p was solved by I.W.Mcnae, K.Fishburne, A.Habtemariam, T.M.Hunter, M.Melchart, F.Wang, M.D.Walkinshaw, P.J.Sadler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.80 / 1.60
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.142, 80.142, 37.064, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.7

The structure of Half-Sandwich Arene Ruthenium(II)-Enzyme Complex also contains other interesting chemical elements:

Ruthenium	(Ru)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Half-Sandwich Arene Ruthenium(II)-Enzyme Complex (pdb code 1t3p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Half-Sandwich Arene Ruthenium(II)-Enzyme Complex, PDB code: 1t3p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Half-Sandwich Arene Ruthenium(II)-Enzyme Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Half-Sandwich Arene Ruthenium(II)-Enzyme Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl230 b:19.7 occ:1.00 OH A:TYR23 2.9 14.3 1.0 O A:HOH412 3.2 33.4 1.0 O A:HOH311 3.2 18.0 1.0 CZ A:TYR23 3.6 11.5 1.0 CE2 A:TYR23 3.7 9.5 1.0 CA A:GLY104 4.2 15.4 1.0 O A:ARG21 4.5 16.7 1.0 O A:HOH386 4.7 26.8 1.0 CE1 A:TYR23 4.8 11.6 1.0 CD2 A:TYR23 4.9 10.5 1.0 N A:GLY104 4.9 16.6 1.0

Chlorine binding site 2 out of 4 in the Half-Sandwich Arene Ruthenium(II)-Enzyme Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Half-Sandwich Arene Ruthenium(II)-Enzyme Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl231 b:16.0 occ:1.00 O A:HOH239 3.1 28.3 1.0 O A:HOH306 3.1 12.5 1.0 O A:HOH353 3.2 23.2 1.0 O A:HOH414 3.2 34.0 1.0 N A:THR69 3.3 13.2 1.0 O A:THR69 3.4 14.6 1.0 N A:ARG68 3.5 14.5 1.0 C A:GLY67 3.5 15.6 1.0 CA A:GLY67 3.5 14.2 1.0 OD1 A:ASN65 3.6 15.2 1.0 N A:GLY67 3.6 13.4 1.0 C A:THR69 3.7 14.4 1.0 OG A:SER72 3.7 15.4 1.0 O A:HOH314 3.9 13.9 1.0 CA A:THR69 3.9 13.4 1.0 O A:GLY67 4.2 16.3 1.0 CB A:THR69 4.2 13.3 1.0 OD1 A:ASP66 4.3 11.9 1.0 C A:ARG68 4.3 14.8 1.0 CA A:ARG68 4.3 15.0 1.0 N A:PRO70 4.4 15.3 1.0 O A:HOH261 4.6 34.0 1.0 NA A:NA232 4.7 13.8 1.0 C A:ASP66 4.7 12.1 1.0 CG A:ASN65 4.8 11.2 1.0 N A:ASP66 4.8 11.1 1.0 OG1 A:THR69 4.9 11.6 1.0 CA A:PRO70 4.9 16.3 1.0 O A:HOH286 4.9 39.7 1.0 O A:HOH417 4.9 11.0 0.5 CB A:SER72 5.0 16.1 1.0

Chlorine binding site 3 out of 4 in the Half-Sandwich Arene Ruthenium(II)-Enzyme Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Half-Sandwich Arene Ruthenium(II)-Enzyme Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl233 b:27.3 occ:1.00 CL1 A:RU7233 0.0 27.3 1.0 RU1 A:RU7233 2.4 26.6 1.0 O A:HOH235 3.0 38.6 1.0 NE2 A:HIS15 3.0 19.1 1.0 CL2 A:RU7233 3.3 29.4 1.0 N A:ILE88 3.3 17.1 1.0 C1 A:RU7233 3.4 25.3 1.0 C7 A:RU7233 3.5 27.8 1.0 C6 A:RU7233 3.7 27.3 1.0 CG1 A:ILE88 3.8 16.0 1.0 CE1 A:HIS15 3.8 19.5 1.0 CA A:ASP87 3.8 18.5 1.0 O A:HOH388 3.9 25.1 1.0 C2 A:RU7233 3.9 24.2 1.0 CD2 A:HIS15 3.9 20.8 1.0 C A:ASP87 4.1 18.1 1.0 OD1 A:ASP87 4.2 24.4 1.0 O A:SER86 4.3 17.9 1.0 CA A:ILE88 4.3 16.3 1.0 C5 A:RU7233 4.3 27.9 1.0 CB A:ILE88 4.3 16.4 1.0 CG2 A:ILE88 4.4 16.6 1.0 CG A:ASP87 4.5 23.1 1.0 C3 A:RU7233 4.5 24.5 1.0 CD1 A:ILE88 4.6 14.4 1.0 CB A:ASP87 4.7 19.5 1.0 C4 A:RU7233 4.7 27.5 1.0 CB A:ALA11 4.8 17.5 1.0 N A:THR89 4.8 15.5 1.0 ND1 A:HIS15 4.9 20.1 1.0 N A:ASP87 4.9 18.1 1.0 CG A:HIS15 5.0 19.4 1.0

Chlorine binding site 4 out of 4 in the Half-Sandwich Arene Ruthenium(II)-Enzyme Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Half-Sandwich Arene Ruthenium(II)-Enzyme Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl233 b:29.4 occ:1.00 CL2 A:RU7233 0.0 29.4 1.0 RU1 A:RU7233 2.3 26.6 1.0 NE2 A:HIS15 3.2 19.1 1.0 CD2 A:HIS15 3.2 20.8 1.0 CL1 A:RU7233 3.3 27.3 1.0 C3 A:RU7233 3.3 24.5 1.0 O A:HOH235 3.3 38.6 1.0 C2 A:RU7233 3.4 24.2 1.0 CB A:ALA11 3.6 17.5 1.0 CA A:ALA11 3.7 17.1 1.0 C4 A:RU7233 3.9 27.5 1.0 O A:ALA11 4.0 17.0 1.0 C1 A:RU7233 4.1 25.3 1.0 CB A:ARG14 4.2 22.5 1.0 C A:ALA11 4.3 16.8 1.0 CE1 A:HIS15 4.5 19.5 1.0 C8 A:RU7233 4.5 31.7 1.0 C5 A:RU7233 4.5 27.9 1.0 CG A:HIS15 4.5 19.4 1.0 C6 A:RU7233 4.6 27.3 1.0 C9 A:RU7233 4.7 32.6 1.0 N A:ALA11 4.9 17.3 1.0 C7 A:RU7233 5.0 27.8 1.0 CG A:ARG14 5.0 28.2 1.0

I.W.Mcnae, K.Fishburne, A.Habtemariam, T.M.Hunter, M.Melchart, F.Wang, M.D.Walkinshaw, P.J.Sadler. Half-Sandwich Arene Ruthenium(II)-Enzyme Complex Chem.Commun.(Camb.) V. 16 1786 2004.
ISSN: ISSN 1359-7345
PubMed: 15306883
DOI: 10.1039/B408141B