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Fluorine in PDB 9bl0: Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133

Enzymatic activity of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133

All present enzymatic activity of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133:
3.6.5.2;

Protein crystallography data

The structure of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133, PDB code: 9bl0 was solved by M.Xu, S.L.Deck, S.K.Milano, C.Aplin, R.A.Cerione, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.17 / 1.66
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 75.361, 75.361, 203.864, 90, 90, 120
R / Rfree (%) 17.9 / 19.5

Other elements in 9bl0:

The structure of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 (pdb code 9bl0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133, PDB code: 9bl0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 9bl0

Go back to Fluorine Binding Sites List in 9bl0
Fluorine binding site 1 out of 6 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:24.7
occ:1.00
 F01 A:6IC203 0.0 24.7 1.0
C07 A:6IC203 1.4 24.7 1.0
C02 A:6IC203 2.3 24.7 1.0
C06 A:6IC203 2.6 24.7 1.0
N01 A:6IC203 2.7 24.7 1.0
C08 A:6IC203 2.8 24.7 1.0
OH A:TYR64 3.2 21.3 1.0
CE1 A:TYR64 3.2 20.8 1.0
C20 A:6IC203 3.2 24.7 1.0
C32 A:6IC203 3.3 24.7 1.0
NE2 A:HIS95 3.3 19.1 1.0
C24 A:6IC203 3.4 24.7 1.0
C01 A:6IC203 3.5 24.7 1.0
C16 A:6IC203 3.6 24.7 1.0
C33 A:6IC203 3.6 26.2 1.0
CZ A:TYR64 3.6 23.0 1.0
N03 A:6IC203 3.7 24.7 1.0
CG A:GLN99 3.8 19.1 1.0
CE1 A:HIS95 3.9 20.6 1.0
C05 A:6IC203 4.1 24.7 1.0
C03 A:6IC203 4.1 24.7 1.0
C19 A:6IC203 4.2 24.7 1.0
CB A:GLN99 4.2 19.3 1.0
CD2 A:HIS95 4.3 17.8 1.0
CE1 A:TYR96 4.3 18.8 1.0
CD1 A:TYR64 4.4 23.8 1.0
C23 A:6IC203 4.4 24.7 1.0
CD1 A:TYR96 4.5 18.1 1.0
C17 A:6IC203 4.5 24.7 1.0
O01 A:6IC203 4.6 24.7 1.0
CD A:GLN99 4.6 22.7 1.0
C04 A:6IC203 4.7 24.7 1.0
C18 A:6IC203 4.8 24.7 1.0
N02 A:6IC203 4.9 24.7 1.0
OE1 A:GLN99 4.9 20.6 1.0
CE2 A:TYR64 4.9 17.7 1.0

Fluorine binding site 2 out of 6 in 9bl0

Go back to Fluorine Binding Sites List in 9bl0
Fluorine binding site 2 out of 6 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:24.7
occ:1.00
 F02 A:6IC203 0.0 24.7 1.0
C27 A:6IC203 1.4 25.8 1.0
C28 A:6IC203 2.3 24.7 1.0
C26 A:6IC203 2.3 24.7 1.0
N06 A:6IC203 2.7 24.7 1.0
C25 A:6IC203 2.9 24.7 1.0
C31 A:6IC203 3.3 24.7 1.0
C29 A:6IC203 3.4 24.8 1.0
O A:HOH314 3.5 32.3 1.0
C30 A:6IC203 3.9 28.8 1.0
OD1 A:ASP92 4.0 24.1 1.0
NZ A:LYS88 4.2 32.6 1.0
C09 A:6IC203 4.4 24.7 1.0
CG A:ASP92 4.6 24.8 1.0
O01 A:6IC203 4.9 24.7 1.0
OD2 A:ASP92 4.9 21.8 1.0
CG A:HIS95 5.0 19.5 1.0

Fluorine binding site 3 out of 6 in 9bl0

Go back to Fluorine Binding Sites List in 9bl0
Fluorine binding site 3 out of 6 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:24.7
occ:1.00
 F23 A:6IC203 0.0 24.7 1.0
C23 A:6IC203 1.4 24.7 1.0
C22 A:6IC203 2.3 24.7 1.0
C24 A:6IC203 2.4 24.7 1.0
C32 A:6IC203 2.6 24.7 1.0
C33 A:6IC203 3.3 26.2 1.0
CG1 A:VAL9 3.3 18.1 1.0
CG1 A:ILE100 3.6 19.1 1.0
C21 A:6IC203 3.6 24.7 1.0
C20 A:6IC203 3.7 24.7 1.0
CB A:VAL9 3.9 16.9 1.0
CG2 A:VAL9 4.0 18.1 1.0
CD1 A:ILE100 4.1 16.4 1.0
O A:TYR96 4.1 16.1 1.0
C19 A:6IC203 4.2 24.7 1.0
CD1 A:TYR96 4.3 18.1 1.0
N A:ILE100 4.7 17.4 1.0
CB A:GLN99 4.7 19.3 1.0
CD2 A:PHE78 4.8 19.8 1.0
CB A:TYR96 4.8 15.0 1.0
SD A:MET72 4.8 28.6 1.0
CE2 A:PHE78 4.8 20.9 1.0
C08 A:6IC203 4.8 24.7 1.0
CA A:TYR96 4.9 15.8 1.0
C A:TYR96 4.9 16.4 1.0
CB A:ILE100 4.9 22.5 1.0

Fluorine binding site 4 out of 6 in 9bl0

Go back to Fluorine Binding Sites List in 9bl0
Fluorine binding site 4 out of 6 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:24.7
occ:1.00
 F01 B:6IC203 0.0 24.7 1.0
C07 B:6IC203 1.4 24.7 1.0
C02 B:6IC203 2.3 24.7 1.0
C06 B:6IC203 2.6 24.7 1.0
N01 B:6IC203 2.7 24.7 1.0
C08 B:6IC203 2.8 24.7 1.0
OH B:TYR64 3.1 19.8 1.0
CE1 B:TYR64 3.2 21.9 1.0
C32 B:6IC203 3.3 24.7 1.0
NE2 B:HIS95 3.3 18.6 1.0
C20 B:6IC203 3.3 24.7 1.0
C24 B:6IC203 3.4 24.7 1.0
C01 B:6IC203 3.5 24.7 1.0
CZ B:TYR64 3.6 23.6 1.0
C33 B:6IC203 3.6 26.9 1.0
C16 B:6IC203 3.6 24.7 1.0
N03 B:6IC203 3.7 24.7 1.0
CG B:GLN99 3.8 17.3 1.0
CE1 B:HIS95 3.9 19.6 1.0
C05 B:6IC203 4.1 24.7 1.0
C03 B:6IC203 4.1 24.7 1.0
CE1 B:TYR96 4.3 18.7 1.0
CB B:GLN99 4.3 19.7 1.0
CD2 B:HIS95 4.3 18.9 1.0
C19 B:6IC203 4.3 24.7 1.0
CD1 B:TYR64 4.4 21.1 1.0
CD1 B:TYR96 4.4 19.9 1.0
C23 B:6IC203 4.4 24.7 1.0
O01 B:6IC203 4.6 24.7 1.0
C17 B:6IC203 4.6 24.7 1.0
CD B:GLN99 4.6 23.1 1.0
C04 B:6IC203 4.6 24.7 1.0
C18 B:6IC203 4.8 24.7 1.0
N02 B:6IC203 4.9 24.7 1.0
OE1 B:GLN99 4.9 22.6 1.0
CE2 B:TYR64 4.9 19.1 1.0

Fluorine binding site 5 out of 6 in 9bl0

Go back to Fluorine Binding Sites List in 9bl0
Fluorine binding site 5 out of 6 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:24.7
occ:1.00
 F02 B:6IC203 0.0 24.7 1.0
C27 B:6IC203 1.4 25.5 1.0
C28 B:6IC203 2.3 24.7 1.0
C26 B:6IC203 2.3 24.7 1.0
N06 B:6IC203 2.7 24.7 1.0
C25 B:6IC203 2.9 24.7 1.0
C31 B:6IC203 3.4 24.7 1.0
C29 B:6IC203 3.5 25.9 1.0
O B:HOH329 3.8 33.8 1.0
OD1 B:ASP92 3.9 23.3 1.0
C30 B:6IC203 4.0 27.8 1.0
NZ B:LYS88 4.2 33.8 1.0
C09 B:6IC203 4.4 24.7 1.0
CG B:ASP92 4.6 24.3 1.0
O01 B:6IC203 4.9 24.7 1.0
CG B:HIS95 4.9 21.0 1.0
OD2 B:ASP92 4.9 22.4 1.0

Fluorine binding site 6 out of 6 in 9bl0

Go back to Fluorine Binding Sites List in 9bl0
Fluorine binding site 6 out of 6 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:24.7
occ:1.00
 F23 B:6IC203 0.0 24.7 1.0
C23 B:6IC203 1.4 24.7 1.0
C22 B:6IC203 2.4 24.7 1.0
C24 B:6IC203 2.4 24.7 1.0
C32 B:6IC203 2.6 24.7 1.0
C33 B:6IC203 3.2 26.9 1.0
CG1 B:VAL9 3.4 17.0 1.0
C21 B:6IC203 3.6 24.7 1.0
CG1 B:ILE100 3.7 19.5 1.0
C20 B:6IC203 3.7 24.7 1.0
CB B:VAL9 3.8 16.7 1.0
CG2 B:VAL9 4.0 20.1 1.0
CD1 B:ILE100 4.1 16.3 1.0
O B:TYR96 4.2 16.4 1.0
C19 B:6IC203 4.2 24.7 1.0
CD1 B:TYR96 4.2 19.9 1.0
N B:ILE100 4.7 17.9 1.0
CB B:GLN99 4.8 19.7 1.0
CB B:TYR96 4.8 15.9 1.0
CD2 B:PHE78 4.8 18.9 1.0
SD B:MET72 4.8 28.1 1.0
C08 B:6IC203 4.8 24.7 1.0
CE2 B:PHE78 4.8 22.7 1.0
CA B:TYR96 4.9 16.7 1.0
C B:TYR96 4.9 15.6 1.0
CB B:ILE100 5.0 20.6 1.0

Reference:

M.Xu, S.L.Deck, S.K.Milano, C.Aplin, R.A.Cerione. Room Temperature Structures of Oncogenic Kras-G12D Bound to Mrtx-1133 To Be Published.
Page generated: Wed Jul 16 10:35:24 2025

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