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Fluorine in PDB 8un5: Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)

Enzymatic activity of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)

All present enzymatic activity of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One):
3.6.5.2;

Protein crystallography data

The structure of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One), PDB code: 8un5 was solved by M.H.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.19 / 1.31
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 38.96, 41.62, 55.55, 90.17, 91.35, 116.28
R / Rfree (%) 17.8 / 21.2

Other elements in 8un5:

The structure of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) (pdb code 8un5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One), PDB code: 8un5:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8un5

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Fluorine binding site 1 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:15.0
occ:1.00
 F10 A:XQ6305 0.0 15.0 1.0
C8 A:XQ6305 1.4 14.5 1.0
F11 A:XQ6305 2.2 13.5 1.0
F9 A:XQ6305 2.3 15.4 1.0
C7 A:XQ6305 2.4 13.6 1.0
H60 A:XQ6305 2.5 17.3 1.0
H58 A:XQ6305 2.6 17.3 1.0
C1 A:XQ6305 2.8 14.4 1.0
C2 A:XQ6305 2.9 13.7 1.0
CE A:MET72 3.0 19.1 0.5
C6 A:XQ6305 3.6 13.1 1.0
CG1 A:VAL9 3.6 12.1 1.0
CG1 A:ILE100 3.6 12.5 1.0
H59 A:XQ6305 3.9 17.3 1.0
CE2 A:PHE78 3.9 12.0 1.0
CD2 A:PHE78 4.1 12.7 1.0
C3 A:XQ6305 4.2 13.1 1.0
CD1 A:ILE100 4.3 16.6 1.0
C12 A:XQ6305 4.3 12.8 1.0
CB A:VAL9 4.4 11.6 1.0
SD A:MET72 4.5 21.1 0.5
CL56 A:XQ6305 4.6 14.8 1.0
CG2 A:VAL9 4.6 11.7 1.0
CG A:MET72 4.6 20.3 0.5
N5 A:XQ6305 4.6 13.3 1.0
CG A:MET72 4.7 14.7 0.5
CB A:MET72 4.7 18.4 0.5
CB A:MET72 4.7 19.4 0.5
SD A:MET72 4.7 22.0 0.5
C13 A:XQ6305 4.8 13.9 1.0
CB A:ILE100 4.9 11.5 1.0
H61 A:XQ6305 4.9 15.8 1.0
CZ A:PHE78 5.0 15.8 1.0
C4 A:XQ6305 5.0 13.0 1.0
O A:TYR96 5.0 13.9 1.0
CA A:ILE100 5.0 16.7 1.0

Fluorine binding site 2 out of 8 in 8un5

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Fluorine binding site 2 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:13.5
occ:1.00
 F11 A:XQ6305 0.0 13.5 1.0
C8 A:XQ6305 1.4 14.5 1.0
F10 A:XQ6305 2.2 15.0 1.0
F9 A:XQ6305 2.3 15.4 1.0
C7 A:XQ6305 2.4 13.6 1.0
C12 A:XQ6305 2.7 12.8 1.0
C6 A:XQ6305 2.7 13.1 1.0
C13 A:XQ6305 3.1 13.9 1.0
C17 A:XQ6305 3.4 12.6 1.0
CG1 A:VAL9 3.5 12.1 1.0
CL56 A:XQ6305 3.5 14.8 1.0
CD1 A:TYR96 3.5 14.4 1.0
CB A:VAL9 3.7 11.6 1.0
C2 A:XQ6305 3.7 13.7 1.0
F18 A:XQ6305 3.8 13.3 1.0
CE1 A:TYR96 3.9 8.7 1.0
CE A:MET72 4.0 19.1 0.5
C14 A:XQ6305 4.0 13.6 1.0
N5 A:XQ6305 4.0 13.3 1.0
H58 A:XQ6305 4.1 17.3 1.0
C16 A:XQ6305 4.2 12.3 1.0
CG2 A:VAL9 4.2 11.7 1.0
C1 A:XQ6305 4.3 14.4 1.0
O A:HOH485 4.4 12.7 1.0
H60 A:XQ6305 4.4 17.3 1.0
C15 A:XQ6305 4.5 13.4 1.0
CG A:TYR96 4.7 12.1 1.0
H62 A:XQ6305 4.7 16.4 1.0
C3 A:XQ6305 4.8 13.1 1.0
C4 A:XQ6305 4.9 13.0 1.0
CB A:TYR96 5.0 11.5 1.0
CA A:VAL9 5.0 11.4 1.0

Fluorine binding site 3 out of 8 in 8un5

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Fluorine binding site 3 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:13.3
occ:1.00
 F18 A:XQ6305 0.0 13.3 1.0
C17 A:XQ6305 1.4 12.6 1.0
C16 A:XQ6305 2.4 12.3 1.0
C12 A:XQ6305 2.4 12.8 1.0
N19 A:XQ6305 2.7 11.7 1.0
C6 A:XQ6305 2.8 13.1 1.0
NE2 A:HIS95 3.1 12.7 1.0
OH A:TYR64 3.2 16.8 1.0
N5 A:XQ6305 3.2 13.3 1.0
C7 A:XQ6305 3.5 13.6 1.0
CG A:GLN99 3.5 13.6 1.0
C13 A:XQ6305 3.7 13.9 1.0
C15 A:XQ6305 3.7 13.4 1.0
CE1 A:TYR64 3.7 11.4 1.0
O A:HOH501 3.7 25.7 1.0
F9 A:XQ6305 3.8 15.4 1.0
F11 A:XQ6305 3.8 13.5 1.0
CZ A:TYR64 3.9 13.1 1.0
CE1 A:HIS95 3.9 11.5 1.0
C8 A:XQ6305 3.9 14.5 1.0
CD2 A:HIS95 3.9 13.1 1.0
CB A:GLN99 4.0 14.1 1.0
C20 A:XQ6305 4.0 12.2 1.0
C14 A:XQ6305 4.1 13.6 1.0
C4 A:XQ6305 4.2 13.0 1.0
C2 A:XQ6305 4.4 13.7 1.0
CD1 A:TYR96 4.4 14.4 1.0
CE1 A:TYR96 4.4 8.7 1.0
CD A:GLN99 4.6 14.1 1.0
C3 A:XQ6305 4.7 13.1 1.0
O45 A:XQ6305 4.8 12.8 1.0
C22 A:XQ6305 4.8 13.6 1.0
ND1 A:HIS95 4.9 12.8 1.0
N21 A:XQ6305 4.9 12.3 1.0
CG A:HIS95 4.9 13.0 1.0
CD1 A:TYR64 4.9 13.0 1.0
OE1 A:GLN99 4.9 18.1 1.0
OE2 A:GLU62 5.0 14.0 1.0

Fluorine binding site 4 out of 8 in 8un5

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Fluorine binding site 4 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:15.4
occ:1.00
 F9 A:XQ6305 0.0 15.4 1.0
C8 A:XQ6305 1.4 14.5 1.0
F11 A:XQ6305 2.3 13.5 1.0
F10 A:XQ6305 2.3 15.0 1.0
C7 A:XQ6305 2.4 13.6 1.0
H58 A:XQ6305 2.6 17.3 1.0
C2 A:XQ6305 3.2 13.7 1.0
O A:TYR96 3.2 13.9 1.0
C1 A:XQ6305 3.3 14.4 1.0
C6 A:XQ6305 3.4 13.1 1.0
CB A:GLN99 3.4 14.1 1.0
CG1 A:ILE100 3.5 12.5 1.0
H60 A:XQ6305 3.8 17.3 1.0
F18 A:XQ6305 3.8 13.3 1.0
CA A:TYR96 3.8 13.2 1.0
CD1 A:TYR96 3.9 14.4 1.0
C12 A:XQ6305 3.9 12.8 1.0
C A:TYR96 3.9 16.0 1.0
N A:ILE100 4.0 13.2 1.0
C17 A:XQ6305 4.1 12.6 1.0
CD1 A:ILE100 4.1 16.6 1.0
CB A:TYR96 4.2 11.5 1.0
H59 A:XQ6305 4.2 17.3 1.0
CG A:GLN99 4.3 13.6 1.0
C A:GLN99 4.3 18.9 1.0
CA A:GLN99 4.4 15.5 1.0
C3 A:XQ6305 4.4 13.1 1.0
CG A:TYR96 4.5 12.1 1.0
N5 A:XQ6305 4.5 13.3 1.0
CA A:ILE100 4.6 16.7 1.0
CB A:ILE100 4.7 11.5 1.0
CG2 A:VAL9 4.8 11.7 1.0
CG1 A:VAL9 4.8 12.1 1.0
CE1 A:TYR96 4.8 8.7 1.0
N A:GLN99 4.9 14.3 1.0
CB A:VAL9 4.9 11.6 1.0
C13 A:XQ6305 4.9 13.9 1.0
O A:HIS95 5.0 14.3 1.0
C4 A:XQ6305 5.0 13.0 1.0

Fluorine binding site 5 out of 8 in 8un5

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Fluorine binding site 5 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:17.4
occ:1.00
 F10 B:XQ6203 0.0 17.4 1.0
C8 B:XQ6203 1.4 15.5 1.0
F11 B:XQ6203 2.2 15.1 1.0
F9 B:XQ6203 2.3 17.3 1.0
C7 B:XQ6203 2.4 13.8 1.0
H58 B:XQ6203 2.5 14.3 1.0
H60 B:XQ6203 2.6 14.3 1.0
C1 B:XQ6203 2.8 11.9 1.0
C2 B:XQ6203 2.9 13.1 1.0
CG1 B:VAL9 3.5 13.0 1.0
C6 B:XQ6203 3.6 13.5 1.0
CG1 B:ILE100 3.6 14.3 1.0
H59 B:XQ6203 3.9 14.3 1.0
CE2 B:PHE78 3.9 11.0 1.0
CD2 B:PHE78 4.1 10.6 1.0
SD B:MET72 4.2 21.1 1.0
CD1 B:ILE100 4.2 12.7 1.0
C3 B:XQ6203 4.2 13.4 1.0
CB B:VAL9 4.3 10.7 1.0
C12 B:XQ6203 4.3 12.8 1.0
CG B:MET72 4.3 16.6 1.0
CB B:MET72 4.5 15.5 1.0
CL56 B:XQ6203 4.6 15.0 1.0
CG2 B:VAL9 4.6 10.8 1.0
N5 B:XQ6203 4.6 13.6 1.0
C13 B:XQ6203 4.8 14.1 1.0
H61 B:XQ6203 4.9 16.1 1.0
CZ B:PHE78 5.0 15.0 1.0
C4 B:XQ6203 5.0 13.9 1.0
CB B:ILE100 5.0 11.1 1.0

Fluorine binding site 6 out of 8 in 8un5

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Fluorine binding site 6 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:15.1
occ:1.00
 F11 B:XQ6203 0.0 15.1 1.0
C8 B:XQ6203 1.4 15.5 1.0
F10 B:XQ6203 2.2 17.4 1.0
F9 B:XQ6203 2.3 17.3 1.0
C7 B:XQ6203 2.4 13.8 1.0
C12 B:XQ6203 2.7 12.8 1.0
C6 B:XQ6203 2.7 13.5 1.0
C13 B:XQ6203 3.1 14.1 1.0
C17 B:XQ6203 3.3 14.6 1.0
CG1 B:VAL9 3.4 13.0 1.0
CD1 B:TYR96 3.5 13.9 1.0
CL56 B:XQ6203 3.5 15.0 1.0
CB B:VAL9 3.6 10.7 1.0
C2 B:XQ6203 3.7 13.1 1.0
F18 B:XQ6203 3.8 15.3 1.0
CE1 B:TYR96 3.9 12.1 1.0
C14 B:XQ6203 4.0 13.6 1.0
N5 B:XQ6203 4.0 13.6 1.0
H58 B:XQ6203 4.1 14.3 1.0
C16 B:XQ6203 4.2 13.8 1.0
O B:HOH383 4.2 14.5 1.0
CG2 B:VAL9 4.3 10.8 1.0
C1 B:XQ6203 4.3 11.9 1.0
C15 B:XQ6203 4.4 13.4 1.0
H60 B:XQ6203 4.5 14.3 1.0
H62 B:XQ6203 4.6 16.3 1.0
CG B:TYR96 4.6 9.9 1.0
C3 B:XQ6203 4.8 13.4 1.0
C4 B:XQ6203 4.9 13.9 1.0
CA B:VAL9 4.9 9.7 1.0
CB B:TYR96 4.9 9.8 1.0
SD B:MET72 5.0 21.1 1.0

Fluorine binding site 7 out of 8 in 8un5

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Fluorine binding site 7 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:15.3
occ:1.00
 F18 B:XQ6203 0.0 15.3 1.0
C17 B:XQ6203 1.4 14.6 1.0
C16 B:XQ6203 2.4 13.8 1.0
C12 B:XQ6203 2.4 12.8 1.0
N19 B:XQ6203 2.7 14.4 1.0
C6 B:XQ6203 2.8 13.5 1.0
NE2 B:HIS95 3.1 12.6 1.0
N5 B:XQ6203 3.2 13.6 1.0
OH B:TYR64 3.2 15.3 1.0
C7 B:XQ6203 3.5 13.8 1.0
CG B:GLN99 3.5 15.5 1.0
C13 B:XQ6203 3.7 14.1 1.0
C15 B:XQ6203 3.7 13.4 1.0
CE1 B:TYR64 3.7 11.7 1.0
F9 B:XQ6203 3.8 17.3 1.0
CE1 B:HIS95 3.8 13.7 1.0
F11 B:XQ6203 3.8 15.1 1.0
O B:HOH405 3.9 26.2 1.0
CZ B:TYR64 3.9 14.9 1.0
C8 B:XQ6203 3.9 15.5 1.0
CB B:GLN99 4.0 16.8 1.0
CD2 B:HIS95 4.0 10.7 1.0
C20 B:XQ6203 4.0 13.5 1.0
C14 B:XQ6203 4.1 13.6 1.0
C4 B:XQ6203 4.2 13.9 1.0
CD1 B:TYR96 4.4 13.9 1.0
CE1 B:TYR96 4.4 12.1 1.0
C2 B:XQ6203 4.4 13.1 1.0
CD B:GLN99 4.6 16.3 1.0
C3 B:XQ6203 4.7 13.4 1.0
O45 B:XQ6203 4.7 14.4 1.0
C22 B:XQ6203 4.8 13.7 1.0
ND1 B:HIS95 4.8 16.0 1.0
N21 B:XQ6203 4.9 12.5 1.0
CD1 B:TYR64 4.9 15.2 1.0
CG B:HIS95 4.9 13.2 1.0
OE1 B:GLN99 4.9 12.2 1.0
OE2 B:GLU62 5.0 17.9 1.0

Fluorine binding site 8 out of 8 in 8un5

Go back to Fluorine Binding Sites List in 8un5
Fluorine binding site 8 out of 8 in the Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Kras-G13D-Gdp in Complex with CPD38 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(1,2,3,4-Tetrahydroisoquinolin-8-Yl)Prop-2- En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:17.3
occ:1.00
 F9 B:XQ6203 0.0 17.3 1.0
C8 B:XQ6203 1.4 15.5 1.0
F11 B:XQ6203 2.3 15.1 1.0
F10 B:XQ6203 2.3 17.4 1.0
C7 B:XQ6203 2.4 13.8 1.0
H58 B:XQ6203 2.6 14.3 1.0
C2 B:XQ6203 3.1 13.1 1.0
O B:TYR96 3.3 11.0 1.0
C1 B:XQ6203 3.3 11.9 1.0
C6 B:XQ6203 3.3 13.5 1.0
CB B:GLN99 3.4 16.8 1.0
CG1 B:ILE100 3.6 14.3 1.0
F18 B:XQ6203 3.8 15.3 1.0
CA B:TYR96 3.8 10.2 1.0
H60 B:XQ6203 3.8 14.3 1.0
C12 B:XQ6203 3.9 12.8 1.0
CD1 B:TYR96 3.9 13.9 1.0
C B:TYR96 3.9 14.2 1.0
N B:ILE100 4.0 11.4 1.0
C17 B:XQ6203 4.1 14.6 1.0
H59 B:XQ6203 4.1 14.3 1.0
CB B:TYR96 4.2 9.8 1.0
CD1 B:ILE100 4.2 12.7 1.0
CG B:GLN99 4.3 15.5 1.0
C3 B:XQ6203 4.4 13.4 1.0
C B:GLN99 4.4 11.7 1.0
CA B:GLN99 4.4 11.7 1.0
N5 B:XQ6203 4.4 13.6 1.0
CG B:TYR96 4.5 9.9 1.0
CA B:ILE100 4.7 12.0 1.0
CG1 B:VAL9 4.7 13.0 1.0
CB B:ILE100 4.7 11.1 1.0
CE1 B:TYR96 4.8 12.1 1.0
N B:GLN99 4.8 11.5 1.0
CG2 B:VAL9 4.8 10.8 1.0
C13 B:XQ6203 4.9 14.1 1.0
CB B:VAL9 4.9 10.7 1.0
C4 B:XQ6203 4.9 13.9 1.0
O B:HIS95 5.0 12.3 1.0

Reference:

C.Nilewski, M.H.Ultsch. N/A N/A.
Page generated: Thu Dec 28 05:19:11 2023

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