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Calcium in PDB 6pgp: Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor

Protein crystallography data

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

Resolution Low / High (Å) 35.00 / 1.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 33.420, 39.606, 62.451, 76.91, 81.38, 77.30
R / Rfree (%) 19 / 21.6

Other elements in 6pgp:

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

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

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor (pdb code 6pgp). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor, PDB code: 6pgp:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 6pgp

Go back to Calcium Binding Sites List in 6pgp
Calcium binding site 1 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca502

b:10.7
occ:1.00
O A:HOH642 2.3 15.7 1.0
O2B A:GDP501 2.3 10.0 1.0
OG A:SER17 2.3 10.4 1.0
O A:HOH608 2.3 13.2 1.0
O A:HOH641 2.4 12.7 1.0
O A:HOH615 2.4 10.9 1.0
CB A:SER17 3.4 9.8 1.0
PB A:GDP501 3.5 10.0 1.0
O1B A:GDP501 3.6 10.8 1.0
N A:SER17 4.1 9.5 1.0
OD2 A:ASP57 4.3 17.8 1.0
O1A A:GDP501 4.3 12.0 1.0
CA A:SER17 4.3 9.6 1.0
OD1 A:ASP57 4.4 17.1 1.0
CA A:PRO34 4.5 20.1 1.0
O A:ASP33 4.5 19.7 1.0
O3B A:GDP501 4.5 10.2 1.0
O3A A:GDP501 4.5 10.8 1.0
O A:THR58 4.6 15.2 1.0
O A:ILE36 4.6 19.2 1.0
CD2 A:TYR32 4.6 19.1 1.0
PA A:GDP501 4.7 11.2 1.0
CG A:ASP57 4.7 16.9 1.0
O A:PRO34 4.8 21.4 1.0
O3 A:OHY504 4.9 18.0 1.0
O2A A:GDP501 4.9 11.1 1.0
C A:PRO34 4.9 20.3 1.0
CB A:LYS16 4.9 9.6 1.0
CB A:ALA59 5.0 17.8 1.0

Calcium binding site 2 out of 4 in 6pgp

Go back to Calcium Binding Sites List in 6pgp
Calcium binding site 2 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca503

b:15.3
occ:1.00
OE2 A:GLU63 2.3 16.4 1.0
OE1 A:GLU63 2.3 16.1 1.0
CD A:GLU63 2.7 16.0 1.0
CG A:GLU63 4.2 16.7 1.0
OE1 A:GLN61 4.6 16.9 1.0
O A:HOH678 4.9 24.9 1.0

Calcium binding site 3 out of 4 in 6pgp

Go back to Calcium Binding Sites List in 6pgp
Calcium binding site 3 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca502

b:12.2
occ:1.00
O B:HOH620 2.2 17.1 1.0
O B:HOH648 2.3 14.8 1.0
O1B B:GDP501 2.3 11.9 1.0
OG B:SER17 2.3 11.8 1.0
O B:HOH617 2.3 12.8 1.0
O B:HOH610 2.4 12.9 1.0
CB B:SER17 3.4 11.0 1.0
PB B:GDP501 3.4 11.6 1.0
O3B B:GDP501 3.6 12.2 1.0
N B:SER17 4.1 10.7 1.0
OD2 B:ASP57 4.2 18.0 1.0
O2A B:GDP501 4.3 13.8 1.0
CA B:SER17 4.3 10.9 1.0
CA B:PRO34 4.4 22.5 1.0
O B:ASP33 4.5 20.4 1.0
OD1 B:ASP57 4.5 17.5 1.0
O3A B:GDP501 4.5 12.4 1.0
O2B B:GDP501 4.5 11.4 1.0
O B:THR58 4.6 16.0 1.0
O B:PRO34 4.7 24.4 1.0
O B:ILE36 4.7 22.9 1.0
CD2 B:TYR32 4.7 22.9 1.0
O3 B:OHY504 4.7 18.8 1.0
PA B:GDP501 4.7 13.2 1.0
CG B:ASP57 4.8 17.1 1.0
C B:PRO34 4.8 22.9 1.0
CE B:LYS16 4.9 10.6 1.0
O1A B:GDP501 4.9 13.3 1.0
O B:HOH622 5.0 19.4 1.0
CB B:LYS16 5.0 10.5 1.0

Calcium binding site 4 out of 4 in 6pgp

Go back to Calcium Binding Sites List in 6pgp
Calcium binding site 4 out of 4 in the Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Human Kras G12C Covalently Bound to A Quinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca503

b:17.4
occ:1.00
OE2 B:GLU63 2.3 19.1 1.0
OE1 B:GLU63 2.3 19.1 1.0
CD B:GLU63 2.7 18.6 1.0
O B:HOH634 4.1 42.3 1.0
CG B:GLU63 4.2 18.5 1.0
OE1 B:GLN61 4.6 17.0 1.0
O B:HOH665 4.9 20.0 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 Jul 16 12:51:57 2024

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