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Magnesium in PDB 8afd: Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A

Enzymatic activity of Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A

All present enzymatic activity of Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A:
3.6.5.2;

Protein crystallography data

The structure of Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A, PDB code: 8afd was solved by J.Boettcher, D.Kessler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.56 / 1.63
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 94.891, 98.614, 148.116, 90, 90, 90
R / Rfree (%) 23.1 / 26.5

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A (pdb code 8afd). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A, PDB code: 8afd:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 8afd

Go back to Magnesium Binding Sites List in 8afd
Magnesium binding site 1 out of 4 in the Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A


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 Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg203

b:15.4
occ:1.00
OG A:SER17 2.0 13.6 1.0
O1B A:GDP201 2.2 18.1 1.0
O A:HOH306 2.2 11.1 1.0
O A:HOH334 2.2 13.9 1.0
O A:HOH329 2.2 12.1 1.0
O A:HOH315 2.2 16.1 1.0
CB A:SER17 3.1 14.1 1.0
HB2 A:SER17 3.1 14.1 0.0
H A:SER17 3.2 13.9 0.0
PB A:GDP201 3.4 18.9 1.0
HD2 A:TYR32 3.4 37.1 0.0
HA A:PRO34 3.6 24.3 0.0
O2B A:GDP201 3.6 18.0 1.0
HB2 A:ALA59 3.7 19.6 0.0
HB3 A:SER17 3.8 14.1 0.0
N A:SER17 3.9 13.9 1.0
HB2 A:LYS16 3.9 14.3 0.0
HE2 A:TYR32 4.0 37.5 0.0
OD2 A:ASP57 4.0 18.2 1.0
CA A:SER17 4.0 14.2 1.0
OD1 A:ASP57 4.1 18.9 1.0
O1A A:GDP201 4.1 18.9 1.0
CD2 A:TYR32 4.3 37.1 1.0
HE2 A:LYS16 4.3 13.8 0.0
HA A:SER17 4.3 14.2 0.0
O3A A:GDP201 4.3 18.4 1.0
O A:PRO34 4.3 21.5 1.0
O A:ASP33 4.3 26.3 1.0
O3B A:GDP201 4.5 18.8 1.0
CG A:ASP57 4.5 17.9 1.0
O A:THR58 4.5 16.0 1.0
CE2 A:TYR32 4.5 37.5 1.0
O A:ILE36 4.5 20.4 1.0
PA A:GDP201 4.5 18.9 1.0
CA A:PRO34 4.6 24.3 1.0
O2A A:GDP201 4.6 19.2 1.0
HZ3 A:LYS16 4.6 13.0 0.0
CB A:ALA59 4.6 19.6 1.0
HB1 A:ALA59 4.7 19.6 0.0
C A:PRO34 4.7 22.8 1.0
O A:HOH349 4.8 20.8 1.0
HZ1 A:LYS16 4.9 13.0 0.0
O A:TYR32 4.9 34.4 1.0
CB A:LYS16 5.0 14.3 1.0

Magnesium binding site 2 out of 4 in 8afd

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Magnesium binding site 2 out of 4 in the Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A


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 Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg202

b:28.4
occ:1.00
O B:HOH311 2.1 34.2 1.0
O1B B:GDP201 2.1 29.4 1.0
OG B:SER17 2.2 26.9 1.0
O B:HOH302 2.3 28.1 1.0
O B:HOH308 2.4 29.2 1.0
HB2 B:SER17 3.0 26.7 0.0
H B:SER17 3.1 25.4 0.0
CB B:SER17 3.1 26.7 1.0
PB B:GDP201 3.4 30.5 1.0
HD2 B:TYR32 3.5 52.5 0.0
HB2 B:ALA59 3.5 32.8 0.0
O2B B:GDP201 3.6 30.5 1.0
HA B:PRO34 3.7 45.8 0.0
HB2 B:LYS16 3.8 23.4 0.0
N B:SER17 3.8 25.4 1.0
HB3 B:SER17 3.9 26.7 0.0
CA B:SER17 4.0 26.0 1.0
HE2 B:LYS16 4.1 22.0 0.0
HE2 B:TYR32 4.1 53.5 0.0
O2A B:GDP201 4.2 30.7 1.0
OD1 B:ASP57 4.2 30.4 1.0
OD2 B:ASP57 4.3 31.9 1.0
O3A B:GDP201 4.3 30.2 1.0
HB1 B:ALA59 4.4 32.8 0.0
O B:ASP33 4.4 48.6 1.0
O B:ILE36 4.4 34.3 1.0
CB B:ALA59 4.4 32.8 1.0
O3B B:GDP201 4.4 29.6 1.0
CD2 B:TYR32 4.4 52.5 1.0
O B:PRO34 4.4 43.1 1.0
HA B:SER17 4.4 26.0 0.0
HZ3 B:LYS16 4.5 21.5 0.0
O B:THR58 4.5 25.9 1.0
PA B:GDP201 4.6 31.5 1.0
O1A B:GDP201 4.6 32.2 1.0
O B:HOH325 4.6 29.2 1.0
CG B:ASP57 4.7 30.0 1.0
CA B:PRO34 4.7 45.8 1.0
CE2 B:TYR32 4.7 53.5 1.0
HZ1 B:LYS16 4.8 21.5 0.0
C B:PRO34 4.8 44.6 1.0
CB B:LYS16 4.8 23.4 1.0
C B:LYS16 4.9 24.1 1.0
H B:LYS16 5.0 24.8 0.0
NZ B:LYS16 5.0 21.5 1.0

Magnesium binding site 3 out of 4 in 8afd

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Magnesium binding site 3 out of 4 in the Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg202

b:13.7
occ:1.00
O C:HOH323 2.0 15.3 1.0
O1B C:GDP201 2.1 13.6 1.0
O C:HOH341 2.1 23.3 1.0
O C:HOH345 2.1 11.3 1.0
OG C:SER17 2.2 14.5 1.0
O C:HOH303 2.4 16.6 1.0
H C:SER17 3.2 14.7 0.0
HB2 C:SER17 3.2 14.8 0.0
CB C:SER17 3.3 14.8 1.0
PB C:GDP201 3.3 14.6 1.0
O2B C:GDP201 3.5 13.7 1.0
HA C:PRO34 3.6 27.2 0.0
HD2 C:TYR32 3.6 34.0 0.0
HB2 C:ALA59 3.8 24.3 0.0
HB2 C:LYS16 3.8 15.2 0.0
N C:SER17 3.9 14.7 1.0
HB3 C:SER17 4.1 14.8 0.0
HE2 C:LYS16 4.1 16.7 0.0
OD2 C:ASP57 4.1 19.1 1.0
O1A C:GDP201 4.2 15.4 1.0
CA C:SER17 4.2 14.7 1.0
HE2 C:TYR32 4.2 34.2 0.0
OD1 C:ASP57 4.2 19.5 1.0
O C:PRO34 4.3 24.4 1.0
O3A C:GDP201 4.3 14.5 1.0
O C:ASP33 4.4 29.3 1.0
O3B C:GDP201 4.4 13.4 1.0
HZ3 C:LYS16 4.5 16.9 0.0
O C:THR58 4.5 22.0 1.0
O C:ILE36 4.5 25.0 1.0
CD2 C:TYR32 4.5 34.0 1.0
CA C:PRO34 4.5 27.2 1.0
HA C:SER17 4.5 14.7 0.0
CG C:ASP57 4.6 18.8 1.0
PA C:GDP201 4.6 15.6 1.0
HZ1 C:LYS16 4.7 16.9 0.0
C C:PRO34 4.7 25.7 1.0
O2A C:GDP201 4.7 16.0 1.0
CB C:ALA59 4.7 24.3 1.0
HB1 C:ALA59 4.7 24.3 0.0
CE2 C:TYR32 4.8 34.2 1.0
CB C:LYS16 4.9 15.2 1.0
NZ C:LYS16 4.9 16.9 1.0
CE C:LYS16 5.0 16.7 1.0

Magnesium binding site 4 out of 4 in 8afd

Go back to Magnesium Binding Sites List in 8afd
Magnesium binding site 4 out of 4 in the Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Bit-Blocked Kras-G12V-S39C in Complex with Compound 20A within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg202

b:14.2
occ:1.00
OG D:SER17 1.9 15.2 1.0
O D:HOH321 2.1 15.2 1.0
O D:HOH301 2.1 22.6 1.0
O2B D:GDP201 2.1 18.3 1.0
O D:HOH322 2.3 13.7 1.0
O D:HOH312 2.3 12.6 1.0
H D:SER17 3.1 15.3 0.0
CB D:SER17 3.2 15.5 1.0
HB2 D:SER17 3.3 15.5 0.0
PB D:GDP201 3.4 18.7 1.0
HB2 D:ALA59 3.4 26.7 0.0
O1B D:GDP201 3.6 18.3 1.0
HB2 D:LYS16 3.7 15.5 0.0
HA D:PRO34 3.8 23.6 0.0
N D:SER17 3.8 15.3 1.0
HB3 D:SER17 3.9 15.5 0.0
OD2 D:ASP57 3.9 17.5 1.0
OD1 D:ASP57 3.9 18.9 1.0
HE2 D:LYS16 4.0 15.7 0.0
CA D:SER17 4.1 15.3 1.0
HB1 D:ALA59 4.3 26.7 0.0
O D:HOH332 4.3 42.1 1.0
CG D:ASP57 4.3 17.7 1.0
O1A D:GDP201 4.3 18.6 1.0
CB D:ALA59 4.3 26.7 1.0
O D:THR58 4.4 20.7 1.0
O3A D:GDP201 4.4 17.9 1.0
O D:ILE36 4.4 25.4 1.0
O3B D:GDP201 4.4 18.4 1.0
HA D:SER17 4.4 15.3 0.0
O D:PRO34 4.4 23.2 1.0
HZ3 D:LYS16 4.4 15.7 0.0
O D:ASP33 4.4 25.9 1.0
HZ1 D:LYS16 4.7 15.7 0.0
PA D:GDP201 4.7 18.1 1.0
O2A D:GDP201 4.7 17.1 1.0
CA D:PRO34 4.7 23.6 1.0
HB3 D:TYR32 4.7 28.5 0.0
CB D:LYS16 4.7 15.5 1.0
C D:PRO34 4.8 23.5 1.0
C D:LYS16 4.9 15.4 1.0
NZ D:LYS16 4.9 15.7 1.0
CE D:LYS16 4.9 15.7 1.0
H D:LYS16 4.9 15.3 0.0
HB3 D:ALA59 4.9 26.7 0.0

Reference:

J.Broker, A.G.Waterson, C.Smethurst, D.Kessler, J.Bottcher, M.Mayer, G.Gmaschitz, J.Phan, A.Little, J.R.Abbott, Q.Sun, M.Gmachl, D.Rudolph, H.Arnhof, K.Rumpel, F.Savarese, T.Gerstberger, N.Mischerikow, M.Treu, L.Herdeis, T.Wunberg, A.Gollner, H.Weinstabl, A.Mantoulidis, O.Kramer, D.B.Mcconnell, S.W Fesik. Fragment Optimization of Reversible Binding to the Switch II Pocket on Kras Leads to A Potent, in Vivo Active Kras G12C Inhibitor. J.Med.Chem. V. 65 14614 2022.
ISSN: ISSN 0022-2623
PubMed: 36300829
DOI: 10.1021/ACS.JMEDCHEM.2C01120
Page generated: Thu Oct 3 18:06:34 2024

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