Ruthenium in PDB 3whw: MTH1 in Complex with Ruthenium-Based Inhibitor

All present enzymatic activity of MTH1 in Complex with Ruthenium-Based Inhibitor:
3.6.1.55; 3.6.1.56;

The structure of MTH1 in Complex with Ruthenium-Based Inhibitor, PDB code: 3whw was solved by M.Streib, K.Kraeling, K.Richter, H.Steuber, E.Meggers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.78 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.760, 67.650, 79.540, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 26.6

The binding sites of Ruthenium atom in the MTH1 in Complex with Ruthenium-Based Inhibitor (pdb code 3whw). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total 2 binding sites of Ruthenium where determined in the MTH1 in Complex with Ruthenium-Based Inhibitor, PDB code: 3whw:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the MTH1 in Complex with Ruthenium-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of MTH1 in Complex with Ruthenium-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru204 b:62.8 occ:1.00 RU A:RUX204 0.0 62.8 1.0 C13 A:RUX204 1.9 44.5 1.0 C16 A:RUX204 2.1 49.8 1.0 C20 A:RUX204 2.1 53.8 1.0 C19 A:RUX204 2.1 68.5 1.0 C17 A:RUX204 2.1 54.0 1.0 C5 A:RUX204 2.1 63.2 1.0 C18 A:RUX204 2.1 56.6 1.0 N3 A:RUX204 2.2 72.6 1.0 C6 A:RUX204 3.0 63.2 1.0 C8 A:RUX204 3.0 71.7 1.0 O11 A:RUX204 3.0 84.9 1.0 C4 A:RUX204 3.1 63.5 1.0 C9 A:RUX204 3.1 65.6 1.0 C15 A:RUX204 3.1 48.4 1.0 O A:RUX204 3.7 65.0 1.0 O1 A:RUX204 4.1 50.2 1.0 C7 A:RUX204 4.3 49.0 1.0 C12 A:RUX204 4.3 75.1 1.0 C1 A:RUX204 4.4 65.8 1.0 C10 A:RUX204 4.4 69.7 1.0 ND2 A:ASN33 4.4 56.1 1.0 CD1 A:LEU9 4.8 66.4 1.0 C2 A:RUX204 4.8 64.0 1.0 CG A:ASN33 4.8 46.9 1.0 O3 A:RUX204 4.9 65.5 1.0 C11 A:RUX204 4.9 74.8 1.0 CD2 A:PHE27 5.0 35.6 1.0

Ruthenium binding site 2 out of 2 in the MTH1 in Complex with Ruthenium-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 2 of MTH1 in Complex with Ruthenium-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ru205 b:51.2 occ:1.00 RU B:RUX205 0.0 51.2 1.0 C13 B:RUX205 1.8 57.1 1.0 C16 B:RUX205 2.1 59.2 1.0 C5 B:RUX205 2.1 49.0 1.0 C19 B:RUX205 2.1 68.6 1.0 C18 B:RUX205 2.1 65.4 1.0 C20 B:RUX205 2.1 65.4 1.0 C17 B:RUX205 2.2 64.6 1.0 N3 B:RUX205 2.2 57.0 1.0 C6 B:RUX205 3.0 49.3 1.0 C8 B:RUX205 3.0 56.0 1.0 C4 B:RUX205 3.0 40.4 1.0 C9 B:RUX205 3.0 55.4 1.0 O11 B:RUX205 3.1 60.6 1.0 C15 B:RUX205 3.1 54.9 1.0 O B:RUX205 3.7 43.4 1.0 O1 B:RUX205 4.0 55.8 1.0 C1 B:RUX205 4.3 40.6 1.0 C10 B:RUX205 4.3 54.5 1.0 C7 B:RUX205 4.3 43.3 1.0 C12 B:RUX205 4.3 64.8 1.0 ND2 B:ASN33 4.7 52.5 1.0 C11 B:RUX205 4.8 59.2 1.0 C2 B:RUX205 4.8 63.5 1.0 CD1 B:LEU9 4.9 69.6 1.0 CG B:ASN33 5.0 44.6 1.0

M.Streib, K.Kraeling, K.Richter, X.Xie, H.Steuber, E.Meggers. An Organometallic Inhibitor For the Human Repair Enzyme 7,8-Dihydro-8-Oxoguanosine Triphosphatase. Angew.Chem.Int.Ed.Engl. V. 53 305 2014.
ISSN: ISSN 1433-7851
PubMed: 24258965
DOI: 10.1002/ANIE.201307849