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Ruthenium in PDB 7ksa: Crystal Structure of Human CYP3A4 with the Caged Inhibitor

Enzymatic activity of Crystal Structure of Human CYP3A4 with the Caged Inhibitor

All present enzymatic activity of Crystal Structure of Human CYP3A4 with the Caged Inhibitor:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

Protein crystallography data

The structure of Crystal Structure of Human CYP3A4 with the Caged Inhibitor, PDB code: 7ksa was solved by I.S.Sevrioukova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.50 / 2.50
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 74.57, 95, 121.69, 90, 90, 90
R / Rfree (%) 22.8 / 26.6

Other elements in 7ksa:

The structure of Crystal Structure of Human CYP3A4 with the Caged Inhibitor also contains other interesting chemical elements:

Iron (Fe) 1 atom

Ruthenium Binding Sites:

The binding sites of Ruthenium atom in the Crystal Structure of Human CYP3A4 with the Caged Inhibitor (pdb code 7ksa). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total only one binding site of Ruthenium was determined in the Crystal Structure of Human CYP3A4 with the Caged Inhibitor, PDB code: 7ksa:

Ruthenium binding site 1 out of 1 in 7ksa

Go back to Ruthenium Binding Sites List in 7ksa
Ruthenium binding site 1 out of 1 in the Crystal Structure of Human CYP3A4 with the Caged Inhibitor


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Crystal Structure of Human CYP3A4 with the Caged Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ru602

b:286.7
occ:1.00
RU71 A:X8P602 0.0 286.7 1.0
N69 A:X8P602 2.0 260.0 1.0
N66 A:X8P602 2.0 246.2 1.0
N67 A:X8P602 2.1 243.5 1.0
N70 A:X8P602 2.1 266.8 1.0
N28 A:X8P602 2.1 225.1 1.0
N68 A:X8P602 2.1 237.8 1.0
C55 A:X8P602 2.7 253.3 1.0
C59 A:X8P602 2.7 258.9 1.0
C45 A:X8P602 2.9 228.5 1.0
C42 A:X8P602 2.9 226.3 1.0
C43 A:X8P602 2.9 228.9 1.0
C44 A:X8P602 3.0 220.3 1.0
C29 A:X8P602 3.0 208.1 1.0
C27 A:X8P602 3.0 193.7 1.0
C56 A:X8P602 3.0 242.7 1.0
C48 A:X8P602 3.1 224.4 1.0
C53 A:X8P602 3.2 214.5 1.0
C63 A:X8P602 3.2 255.6 1.0
C60 A:X8P602 3.5 235.3 1.0
C65 A:X8P602 4.0 244.2 1.0
C58 A:X8P602 4.1 238.8 1.0
C62 A:X8P602 4.1 257.4 1.0
C41 A:X8P602 4.2 210.1 1.0
C40 A:X8P602 4.2 217.1 1.0
C47 A:X8P602 4.3 210.5 1.0
C57 A:X8P602 4.3 231.1 1.0
C51 A:X8P602 4.3 204.9 1.0
C30 A:X8P602 4.3 188.7 1.0
C46 A:X8P602 4.4 208.1 1.0
C26 A:X8P602 4.4 167.1 1.0
C50 A:X8P602 4.5 195.9 1.0
C61 A:X8P602 4.5 249.9 1.0
C54 A:X8P602 4.7 230.1 1.0
C39 A:X8P602 4.8 207.9 1.0
C64 A:X8P602 4.9 251.8 1.0
C49 A:X8P602 4.9 203.0 1.0
C31 A:X8P602 4.9 174.2 1.0
C52 A:X8P602 4.9 195.3 1.0

Reference:

N.Toupin, S.Steinke, S.Nadella, A.Li, T.Rohrabaugh, E.Samuels, C.Turro, I.S.Sevrioukova, J.Kodanko. Photosensitive Ru(II) Complexes As Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4 To Be Published.
Page generated: Mon Jul 12 16:11:53 2021

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