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Magnesium in PDB 5f2e: Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C

Protein crystallography data

The structure of Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C, PDB code: 5f2e was solved by M.P.Patricelli, M.R.Janes, L.-S.Li, R.Hansen, U.Peters, L.V.Kessler, Y.Chen, J.M.Kucharski, J.Feng, T.Ely, J.H.Chen, S.J.Firdaus, A.Babbar, P.Ren, Y.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.98 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 39.110, 43.080, 93.960, 90.00, 90.00, 90.00
R / Rfree (%) 15 / 17.6

Other elements in 5f2e:

The structure of Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C (pdb code 5f2e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C, PDB code: 5f2e:

Magnesium binding site 1 out of 1 in 5f2e

Go back to Magnesium Binding Sites List in 5f2e
Magnesium binding site 1 out of 1 in the Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg201

b:6.4
occ:1.00
O A:HOH349 2.0 6.8 1.0
O A:HOH342 2.1 6.4 1.0
O A:HOH352 2.1 6.9 1.0
O3B A:GDP206 2.1 4.7 1.0
OG A:SER17 2.1 5.9 1.0
O A:HOH382 2.1 6.5 1.0
CB A:SER17 3.2 5.6 1.0
PB A:GDP206 3.3 4.9 1.0
O2B A:GDP206 3.6 4.6 1.0
N A:SER17 3.9 5.4 1.0
OD2 A:ASP57 4.1 7.0 1.0
O2A A:GDP206 4.1 5.5 1.0
CA A:SER17 4.1 5.8 1.0
OD1 A:ASP57 4.2 6.5 1.0
CA A:PRO34 4.3 7.9 1.0
O1B A:GDP206 4.3 5.0 1.0
CD1 A:TYR32 4.3 6.7 1.0
O A:ASP33 4.3 8.2 1.0
O3A A:GDP206 4.3 4.8 1.0
O1 A:5UT204 4.5 8.8 1.0
CG A:ASP57 4.5 6.5 1.0
PA A:GDP206 4.6 5.2 1.0
O A:THR58 4.6 7.0 1.0
CB A:ALA59 4.7 8.5 1.0
CE1 A:TYR32 4.7 6.4 1.0
O A:TYR32 4.8 7.2 1.0
O1A A:GDP206 4.8 5.3 1.0
O A:ILE36 4.8 7.0 1.0
O A:PRO34 4.8 8.9 1.0
NZ A:LYS16 4.9 7.0 1.0
C A:PRO34 4.9 8.2 1.0
CB A:LYS16 4.9 5.9 1.0
C A:ASP33 5.0 7.7 1.0
CE A:LYS16 5.0 7.1 1.0
N A:PRO34 5.0 7.9 1.0

Reference:

M.P.Patricelli, M.R.Janes, L.S.Li, R.Hansen, U.Peters, L.V.Kessler, Y.Chen, J.M.Kucharski, J.Feng, T.Ely, J.H.Chen, S.J.Firdaus, A.Babbar, P.Ren, Y.Liu. Selective Inhibition of Oncogenic Kras Output with Small Molecules Targeting the Inactive State. Cancer Discov V. 6 316 2016.
ISSN: ESSN 2159-8290
PubMed: 26739882
DOI: 10.1158/2159-8290.CD-15-1105
Page generated: Sun Sep 29 04:02:08 2024

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