Atomistry » Magnesium » PDB 8aq5-8avq » 8aq5
Atomistry »
  Magnesium »
    PDB 8aq5-8avq »
      8aq5 »

Magnesium in PDB 8aq5: Kras G12C in Complex with Gdp and Compound 16

Protein crystallography data

The structure of Kras G12C in Complex with Gdp and Compound 16, PDB code: 8aq5 was solved by N.Ostermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.69 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.105, 40.324, 52.292, 90, 100.95, 90
R / Rfree (%) 17.6 / 21.5

Other elements in 8aq5:

The structure of Kras G12C in Complex with Gdp and Compound 16 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Kras G12C in Complex with Gdp and Compound 16 (pdb code 8aq5). 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 Kras G12C in Complex with Gdp and Compound 16, PDB code: 8aq5:

Magnesium binding site 1 out of 1 in 8aq5

Go back to Magnesium Binding Sites List in 8aq5
Magnesium binding site 1 out of 1 in the Kras G12C in Complex with Gdp and Compound 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Kras G12C in Complex with Gdp and Compound 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1001

b:11.3
occ:1.00
O A:HOH1160 2.1 5.8 1.0
O3B A:GDP1003 2.1 8.1 1.0
O A:HOH1126 2.1 9.6 1.0
O A:HOH1122 2.1 7.1 1.0
O A:HOH1184 2.2 6.9 1.0
OG A:SER17 2.2 9.3 1.0
CB A:SER17 3.2 8.5 1.0
PB A:GDP1003 3.3 8.8 1.0
O1B A:GDP1003 3.6 8.1 1.0
N A:SER17 4.0 7.4 1.0
OD2 A:ASP57 4.1 16.1 1.0
O1A A:GDP1003 4.1 10.4 1.0
CA A:SER17 4.2 8.4 1.0
OD1 A:ASP57 4.2 13.7 1.0
CB A:ALA59 4.3 9.9 1.0
O2B A:GDP1003 4.4 8.7 1.0
O A:ASP33 4.4 11.3 1.0
O3A A:GDP1003 4.4 9.9 1.0
CA A:PRO34 4.4 13.7 1.0
O32 A:NZ61002 4.5 9.8 1.0
PA A:GDP1003 4.6 11.0 1.0
CG A:ASP57 4.6 15.0 1.0
O A:THR58 4.7 7.8 1.0
O2A A:GDP1003 4.7 10.2 1.0
CD2 A:TYR32 4.7 13.5 1.0
O A:TYR32 4.7 11.9 1.0
O A:ILE36 4.7 11.4 1.0
O A:PRO34 4.8 15.3 1.0
C A:PRO34 4.9 14.8 1.0
CB A:LYS16 5.0 7.2 1.0

Reference:

E.Lorthiois, M.Gerspacher, K.S.Beyer, A.Vaupel, C.Leblanc, R.Stringer, A.Weiss, R.Wilcken, D.A.Guthy, A.Lingel, C.Bomio-Confaglia, R.Machauer, P.Rigollier, J.Ottl, D.Arz, P.Bernet, G.Desjonqueres, S.Dussauge, M.Kazic-Legueux, M.A.Lozac'h, C.Mura, M.Sorge, M.Todorov, N.Warin, F.Zink, H.Voshol, F.J.Zecri, R.C.Sedrani, N.Ostermann, S.M.Brachmann, S.Cotesta. JDQ443, A Structurally Novel, Pyrazole-Based, Covalent Inhibitor of Kras G12C For the Treatment of Solid Tumors. J.Med.Chem. V. 65 16173 2022.
ISSN: ISSN 0022-2623
PubMed: 36399068
DOI: 10.1021/ACS.JMEDCHEM.2C01438
Page generated: Thu Oct 3 18:41:18 2024

Last articles

Sr in 1SFC
Sr in 1OQ7
Sr in 1U3E
Sr in 1VC0
Sr in 1F1T
Sr in 1J8G
Sr in 1NVY
Sr in 1TJM
Sr in 1NUV
Sr in 1M6G
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy