Ruthenium in PDB 5ifo: X-Ray Structure of Hsa-Myr-KP1019

The structure of X-Ray Structure of Hsa-Myr-KP1019, PDB code: 5ifo was solved by A.Bijelic, S.Theiner, B.K.Keppler, A.Rompel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.84 / 3.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	181.110, 38.060, 94.950, 90.00, 105.06, 90.00
R / Rfree (%)	24.4 / 26.2

The binding sites of Ruthenium atom in the X-Ray Structure of Hsa-Myr-KP1019 (pdb code 5ifo). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total 2 binding sites of Ruthenium where determined in the X-Ray Structure of Hsa-Myr-KP1019, PDB code: 5ifo:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the X-Ray Structure of Hsa-Myr-KP1019


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of X-Ray Structure of Hsa-Myr-KP1019 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru601 b:78.9 occ:0.44 O A:HOH706 1.8 30.0 1.0 NE2 A:HIS146 2.1 77.5 1.0 O A:HOH703 2.5 30.0 1.0 CE1 A:HIS146 2.6 78.5 1.0 O A:HOH708 2.7 30.0 1.0 O A:HOH709 2.7 30.0 1.0 O A:HOH707 2.8 19.9 1.0 CD2 A:HIS146 3.4 77.4 1.0 CD A:LYS190 3.8 80.6 1.0 ND1 A:HIS146 3.8 78.5 1.0 CG A:HIS146 4.3 77.6 1.0 CG A:LYS190 4.4 76.8 1.0

Ruthenium binding site 2 out of 2 in the X-Ray Structure of Hsa-Myr-KP1019


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 2 of X-Ray Structure of Hsa-Myr-KP1019 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru602 b:90.9 occ:0.50 O A:HOH704 1.8 30.0 1.0 NE2 A:HIS242 2.1 95.8 1.0 CE1 A:HIS242 2.6 95.2 1.0 O A:HOH705 2.7 30.0 1.0 NZ A:LYS199 2.7 86.9 1.0 O A:HOH701 2.8 30.0 1.0 O A:HOH702 2.8 30.0 1.0 CD2 A:HIS242 3.4 94.3 1.0 ND1 A:HIS242 3.9 95.0 1.0 CE A:LYS199 4.0 87.7 1.0 CD A:LYS199 4.3 86.8 1.0 CG A:HIS242 4.3 92.6 1.0 NH2 A:ARG218 4.4 91.4 1.0 CD1 A:LEU238 4.7 59.1 1.0 CD2 A:LEU238 4.9 58.9 1.0

A.Bijelic, S.Theiner, B.K.Keppler, A.Rompel. X-Ray Structure Analysis of Indazolium Trans-[Tetrachlorobis(1H-Indazole)Ruthenate(III)] (KP1019) Bound to Human Serum Albumin Reveals Two Ruthenium Binding Sites and Provides Insights Into the Drug Binding Mechanism. J.Med.Chem. V. 59 5894 2016.
ISSN: ISSN 0022-2623
PubMed: 27196130
DOI: 10.1021/ACS.JMEDCHEM.6B00600