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Magnesium in PDB 6pgo: Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor

Protein crystallography data

The structure of Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor, PDB code: 6pgo was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.60
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.565, 106.329, 33.736, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 23.1

Other elements in 6pgo:

The structure of Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor (pdb code 6pgo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor, PDB code: 6pgo:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6pgo

Go back to Magnesium Binding Sites List in 6pgo
Magnesium binding site 1 out of 2 in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor


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 Human Kras G12C Covalently Bound to A Phthalazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:16.8
occ:1.00
OG A:SER17 2.2 16.7 1.0
O1B A:GDP302 2.2 15.5 1.0
O A:HOH405 2.2 16.3 1.0
O A:HOH409 2.2 16.9 1.0
O A:HOH436 2.2 16.6 1.0
O A:HOH408 2.2 16.1 1.0
CB A:SER17 3.2 15.7 1.0
PB A:GDP302 3.4 15.2 1.0
O3B A:GDP302 3.6 16.7 1.0
N A:SER17 3.9 15.2 1.0
CA A:SER17 4.1 15.4 1.0
O2A A:GDP302 4.1 17.0 1.0
OD2 A:ASP57 4.1 21.7 1.0
O A:ASP33 4.2 23.6 1.0
OD1 A:ASP57 4.3 21.2 1.0
CA A:PRO34 4.3 26.2 1.0
O3A A:GDP302 4.4 15.9 1.0
O2B A:GDP302 4.4 15.4 1.0
O A:PRO34 4.4 26.8 1.0
O A:THR58 4.5 20.8 1.0
PA A:GDP302 4.6 16.2 1.0
CD2 A:TYR32 4.6 24.2 1.0
O A:ILE36 4.6 25.4 1.0
CG A:ASP57 4.6 21.1 1.0
CB A:ALA59 4.6 24.4 1.0
O04 A:OJ1303 4.7 23.9 1.0
C A:PRO34 4.7 26.8 1.0
O1A A:GDP302 4.7 16.2 1.0
O A:TYR32 4.9 21.7 1.0
CB A:LYS16 4.9 14.9 1.0
C A:ASP33 4.9 24.8 1.0

Magnesium binding site 2 out of 2 in 6pgo

Go back to Magnesium Binding Sites List in 6pgo
Magnesium binding site 2 out of 2 in the Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Kras G12C Covalently Bound to A Phthalazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg301

b:31.1
occ:1.00
O B:HOH444 2.2 34.3 1.0
O B:HOH439 2.2 30.4 1.0
O B:HOH438 2.2 34.3 1.0
OG B:SER17 2.2 26.9 1.0
O B:HOH468 2.2 34.7 1.0
O2B B:GDP302 2.2 24.3 1.0
CB B:SER17 3.2 24.0 1.0
PB B:GDP302 3.4 22.4 1.0
O1B B:GDP302 3.5 21.7 1.0
O1A B:GDP302 4.0 23.4 1.0
N B:SER17 4.0 22.0 1.0
CA B:SER17 4.2 22.7 1.0
O3A B:GDP302 4.3 22.6 1.0
PA B:GDP302 4.4 21.9 1.0
O2A B:GDP302 4.5 22.1 1.0
O B:HOH411 4.5 31.7 1.0
O3B B:GDP302 4.5 22.1 1.0
O B:HOH446 4.8 35.2 1.0

Reference:

B.A.Lanman, J.R.Allen, J.G.Allen, A.K.Amegadzie, K.S.Ashton, S.K.Booker, J.J.Chen, N.Chen, M.J.Frohn, G.Goodman, D.J.Kopecky, L.Liu, P.Lopez, J.D.Low, V.Ma, A.E.Minatti, T.T.Nguyen, N.Nishimura, A.J.Pickrell, A.B.Reed, Y.Shin, A.Siegmund, N.A.Tamayo, C.M.Tegley, M.C.Walton, H.L.Wang, R.P.Wurz, M.Xue, K.C.Yang, P.Achanta, M.D.Bartberger, J.Canon, L.S.Hollis, J.D.Mccarter, C.Mohr, K.Rex, A.Y.Saiki, T.San Miguel, L.Volak, K.H.Wang, D.A.Whittington, S.G.Zech, J.R.Lipford, V.J.Cee. Discovery of A Covalent Inhibitor of KRASG12C (Amg 510) For the Treatment of Solid Tumors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31820981
DOI: 10.1021/ACS.JMEDCHEM.9B01180
Page generated: Tue Oct 1 14:07:21 2024

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