Fluorine in PDB 8un3: Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One)

Enzymatic activity of Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One)

All present enzymatic activity of Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One):
3.6.5.2;

Protein crystallography data

The structure of Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One), PDB code: 8un3 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) 48.69 / 2.07
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 69.217, 69.217, 166.92, 90, 90, 120
R / Rfree (%) 16.2 / 19.1

Other elements in 8un3:

The structure of Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms
Magnesium (Mg) 5 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) (pdb code 8un3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One), PDB code: 8un3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 8un3

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Fluorine binding site 1 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:30.1
occ:1.00
 F A:XOI201 0.0 30.1 1.0
C6 A:XOI201 1.3 31.9 1.0
F2 A:XOI201 2.1 29.4 1.0
F1 A:XOI201 2.1 26.6 1.0
C5 A:XOI201 2.4 27.7 1.0
C7 A:XOI201 2.7 27.5 1.0
C4 A:XOI201 2.9 29.2 1.0
C12 A:XOI201 3.0 27.7 1.0
C8 A:XOI201 3.3 24.8 1.0
CD1 A:TYR96 3.5 26.1 1.0
CL A:XOI201 3.5 35.3 1.0
CG1 A:VAL9 3.6 29.6 1.0
C1 A:XOI201 3.7 24.9 1.0
H7 A:XOI201 3.7 29.4 1.0
C11 A:XOI201 3.8 30.3 1.0
CB A:VAL9 3.9 27.4 1.0
CE1 A:TYR96 4.0 28.6 1.0
C9 A:XOI201 4.0 23.3 1.0
H5 A:XOI201 4.2 41.2 1.0
N A:XOI201 4.2 31.3 1.0
C A:XOI201 4.3 34.6 1.0
C10 A:XOI201 4.3 29.1 1.0
H3 A:XOI201 4.3 41.2 1.0
O A:XOI201 4.6 29.1 1.0
CG A:TYR96 4.6 26.0 1.0
H9 A:XOI201 4.6 31.2 1.0
C2 A:XOI201 4.8 28.3 1.0
CG2 A:VAL9 4.8 31.0 1.0
CB A:TYR96 4.8 31.1 1.0
C3 A:XOI201 5.0 30.0 1.0

Fluorine binding site 2 out of 16 in 8un3

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Fluorine binding site 2 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:26.6
occ:1.00
 F1 A:XOI201 0.0 26.6 1.0
C6 A:XOI201 1.3 31.9 1.0
F A:XOI201 2.1 30.1 1.0
F2 A:XOI201 2.1 29.4 1.0
C5 A:XOI201 2.4 27.7 1.0
H5 A:XOI201 2.7 41.2 1.0
C1 A:XOI201 3.1 24.9 1.0
C A:XOI201 3.3 34.6 1.0
CB A:GLN99 3.4 25.2 1.0
C4 A:XOI201 3.4 29.2 1.0
O A:TYR96 3.5 30.8 1.0
H7 A:XOI201 3.6 29.4 1.0
H3 A:XOI201 3.6 41.2 1.0
C7 A:XOI201 3.8 27.5 1.0
CD1 A:TYR96 3.8 26.1 1.0
C8 A:XOI201 3.9 24.8 1.0
CA A:TYR96 3.9 28.3 1.0
CG1 A:ILE100 3.9 24.9 1.0
N A:ILE100 4.1 27.6 1.0
C A:TYR96 4.2 28.8 1.0
H4 A:XOI201 4.2 41.2 1.0
CB A:TYR96 4.2 31.1 1.0
C A:GLN99 4.3 27.3 1.0
CG A:GLN99 4.3 23.2 1.0
C2 A:XOI201 4.4 28.3 1.0
CA A:GLN99 4.4 28.0 1.0
CG A:TYR96 4.5 26.0 1.0
CD1 A:ILE100 4.6 21.1 1.0
N A:XOI201 4.6 31.3 1.0
C12 A:XOI201 4.7 27.7 1.0
CE1 A:TYR96 4.8 28.6 1.0
CG1 A:VAL9 4.8 29.6 1.0
CA A:ILE100 4.8 30.9 1.0
C9 A:XOI201 4.9 23.3 1.0
O A:GLN99 4.9 30.7 1.0
CB A:ILE100 5.0 25.5 1.0
N A:GLN99 5.0 27.4 1.0
C3 A:XOI201 5.0 30.0 1.0
O A:HIS95 5.0 24.6 1.0

Fluorine binding site 3 out of 16 in 8un3

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Fluorine binding site 3 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:29.4
occ:1.00
 F2 A:XOI201 0.0 29.4 1.0
C6 A:XOI201 1.3 31.9 1.0
F A:XOI201 2.1 30.1 1.0
F1 A:XOI201 2.1 26.6 1.0
C5 A:XOI201 2.4 27.7 1.0
H3 A:XOI201 2.5 41.2 1.0
H5 A:XOI201 2.7 41.2 1.0
C A:XOI201 2.7 34.6 1.0
C1 A:XOI201 2.8 24.9 1.0
CG1 A:VAL9 3.6 29.6 1.0
C4 A:XOI201 3.6 29.2 1.0
CG1 A:ILE100 3.6 24.9 1.0
H4 A:XOI201 3.8 41.2 1.0
C2 A:XOI201 4.2 28.3 1.0
C7 A:XOI201 4.2 27.5 1.0
CD1 A:ILE100 4.2 21.1 1.0
CE2 A:PHE78 4.4 26.0 1.0
CB A:VAL9 4.4 27.4 1.0
CD2 A:PHE78 4.5 24.7 1.0
CL A:XOI201 4.6 35.3 1.0
C12 A:XOI201 4.7 27.7 1.0
SD A:MET72 4.7 33.8 1.0
N A:XOI201 4.7 31.3 1.0
CG A:MET72 4.8 30.4 1.0
O A:TYR96 4.8 30.8 1.0
H6 A:XOI201 4.8 33.6 1.0
CB A:ILE100 4.9 25.5 1.0
N A:ILE100 4.9 27.6 1.0
CG2 A:VAL9 4.9 31.0 1.0
C3 A:XOI201 4.9 30.0 1.0
C8 A:XOI201 4.9 24.8 1.0
CA A:ILE100 4.9 30.9 1.0

Fluorine binding site 4 out of 16 in 8un3

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Fluorine binding site 4 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:31.1
occ:1.00
 F3 A:XOI201 0.0 31.1 1.0
C23 A:XOI201 1.4 29.6 1.0
H2 A:XOI201 2.0 35.1 1.0
C24 A:XOI201 2.3 31.4 1.0
C22 A:XOI201 2.4 32.1 1.0
H20 A:XOI201 2.4 37.3 1.0
H19 A:XOI201 2.4 38.2 1.0
H24 A:XOI201 2.4 36.9 1.0
O B:HOH359 2.5 31.3 1.0
O A:HOH387 2.8 36.5 1.0
N5 A:XOI201 3.0 29.7 1.0
C25 A:XOI201 3.1 31.1 1.0
H18 A:XOI201 3.2 38.2 1.0
C21 A:XOI201 3.2 31.5 1.0
H21 A:XOI201 3.2 37.3 1.0
H1 A:XOI201 3.6 37.5 1.0
H22 A:XOI201 3.6 36.9 1.0
OD1 A:ASP92 3.7 31.4 1.0
O C:HOH383 3.8 35.8 1.0
H23 A:XOI201 4.0 36.9 1.0
O C:HOH302 4.3 30.0 1.0
CG A:ASP92 4.5 30.7 1.0
C20 A:XOI201 4.6 30.2 1.0
CG A:HIS95 4.8 26.2 1.0
H16 A:XOI201 4.9 35.8 1.0
O1 A:XOI201 4.9 27.8 1.0
CB A:HIS95 4.9 27.1 1.0

Fluorine binding site 5 out of 16 in 8un3

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Fluorine binding site 5 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:27.9
occ:1.00
 F B:XOI201 0.0 27.9 1.0
C6 B:XOI201 1.3 31.5 1.0
F1 B:XOI201 2.1 30.3 1.0
F2 B:XOI201 2.1 33.6 1.0
C5 B:XOI201 2.4 26.0 1.0
C7 B:XOI201 2.7 27.4 1.0
C4 B:XOI201 2.9 29.1 1.0
C12 B:XOI201 3.0 29.7 1.0
C8 B:XOI201 3.1 30.5 1.0
CD1 B:TYR96 3.4 27.8 1.0
H7 B:XOI201 3.5 36.2 1.0
CG1 B:VAL9 3.7 28.1 1.0
CL B:XOI201 3.7 38.4 1.0
C1 B:XOI201 3.7 26.6 1.0
C11 B:XOI201 3.7 33.2 1.0
C9 B:XOI201 3.8 27.2 1.0
CE1 B:TYR96 3.9 26.4 1.0
H5 B:XOI201 3.9 41.0 1.0
CB B:VAL9 4.0 30.1 1.0
C10 B:XOI201 4.1 30.1 1.0
N B:XOI201 4.2 28.1 1.0
C B:XOI201 4.3 34.5 1.0
O B:XOI201 4.5 36.3 1.0
H9 B:XOI201 4.5 43.9 1.0
CG B:TYR96 4.5 29.3 1.0
CG2 B:VAL9 4.8 28.0 1.0
CB B:TYR96 4.8 26.8 1.0
C2 B:XOI201 4.8 32.6 1.0
N4 B:XOI201 4.8 28.9 1.0
H3 B:XOI201 4.8 41.0 1.0
CA B:TYR96 5.0 30.0 1.0

Fluorine binding site 6 out of 16 in 8un3

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Fluorine binding site 6 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:30.3
occ:1.00
 F1 B:XOI201 0.0 30.3 1.0
C6 B:XOI201 1.3 31.5 1.0
F B:XOI201 2.1 27.9 1.0
F2 B:XOI201 2.1 33.6 1.0
C5 B:XOI201 2.4 26.0 1.0
H5 B:XOI201 2.6 41.0 1.0
C1 B:XOI201 3.1 26.6 1.0
C B:XOI201 3.3 34.5 1.0
CB B:GLN99 3.3 26.9 1.0
C4 B:XOI201 3.4 29.1 1.0
O B:TYR96 3.5 27.6 1.0
H7 B:XOI201 3.6 36.2 1.0
C7 B:XOI201 3.8 27.4 1.0
CG1 B:ILE100 3.8 28.1 1.0
C8 B:XOI201 3.9 30.5 1.0
H4 B:XOI201 3.9 41.0 1.0
CA B:TYR96 4.0 30.0 1.0
CD1 B:TYR96 4.0 27.8 1.0
H3 B:XOI201 4.1 41.0 1.0
N B:ILE100 4.1 29.3 1.0
C B:TYR96 4.2 25.4 1.0
C B:GLN99 4.2 29.7 1.0
CG B:GLN99 4.2 27.6 1.0
CA B:GLN99 4.3 29.7 1.0
CB B:TYR96 4.4 26.8 1.0
C2 B:XOI201 4.4 32.6 1.0
CD1 B:ILE100 4.5 25.7 1.0
N B:XOI201 4.6 28.1 1.0
CG B:TYR96 4.7 29.3 1.0
C12 B:XOI201 4.7 29.7 1.0
CA B:ILE100 4.7 28.8 1.0
O B:GLN99 4.8 30.2 1.0
N B:GLN99 4.8 32.8 1.0
C9 B:XOI201 4.9 27.2 1.0
CB B:ILE100 4.9 32.5 1.0
CG1 B:VAL9 5.0 28.1 1.0
CE1 B:TYR96 5.0 26.4 1.0
C3 B:XOI201 5.0 26.0 1.0

Fluorine binding site 7 out of 16 in 8un3

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Fluorine binding site 7 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:33.6
occ:1.00
 F2 B:XOI201 0.0 33.6 1.0
C6 B:XOI201 1.3 31.5 1.0
F B:XOI201 2.1 27.9 1.0
F1 B:XOI201 2.1 30.3 1.0
H5 B:XOI201 2.3 41.0 1.0
C5 B:XOI201 2.4 26.0 1.0
C B:XOI201 2.9 34.5 1.0
C1 B:XOI201 2.9 26.6 1.0
H3 B:XOI201 3.1 41.0 1.0
CG1 B:VAL9 3.6 28.1 1.0
C4 B:XOI201 3.6 29.1 1.0
CG1 B:ILE100 3.7 28.1 1.0
H4 B:XOI201 3.9 41.0 1.0
C7 B:XOI201 4.2 27.4 1.0
C2 B:XOI201 4.2 32.6 1.0
CD1 B:ILE100 4.3 25.7 1.0
CE2 B:PHE78 4.3 30.1 1.0
CB B:VAL9 4.4 30.1 1.0
CD2 B:PHE78 4.5 26.1 1.0
SD B:MET72 4.5 42.1 1.0
CL B:XOI201 4.6 38.4 1.0
C12 B:XOI201 4.6 29.7 1.0
N B:XOI201 4.7 28.1 1.0
CG B:MET72 4.7 30.4 1.0
CG2 B:VAL9 4.8 28.0 1.0
O B:TYR96 4.8 27.6 1.0
C8 B:XOI201 4.9 30.5 1.0
CB B:MET72 4.9 38.6 1.0
H6 B:XOI201 4.9 38.7 1.0
C3 B:XOI201 5.0 26.0 1.0
CD1 B:TYR96 5.0 27.8 1.0
CB B:ILE100 5.0 32.5 1.0
H7 B:XOI201 5.0 36.2 1.0

Fluorine binding site 8 out of 16 in 8un3

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Fluorine binding site 8 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:36.0
occ:1.00
 F3 B:XOI201 0.0 36.0 1.0
C23 B:XOI201 1.4 30.9 1.0
H2 B:XOI201 2.0 36.7 1.0
C24 B:XOI201 2.3 33.4 1.0
C22 B:XOI201 2.3 32.6 1.0
H19 B:XOI201 2.4 38.8 1.0
H20 B:XOI201 2.4 39.7 1.0
H24 B:XOI201 2.6 41.0 1.0
O B:HOH369 2.7 40.5 1.0
N5 B:XOI201 3.0 29.0 1.0
H18 B:XOI201 3.2 38.8 1.0
H21 B:XOI201 3.2 39.7 1.0
C25 B:XOI201 3.2 34.5 1.0
C21 B:XOI201 3.3 29.1 1.0
O A:HOH343 3.4 39.5 1.0
O A:HOH353 3.6 41.1 1.0
OD1 B:ASP92 3.7 38.0 1.0
NZ B:LYS88 3.7 39.5 1.0
H22 B:XOI201 3.7 41.0 1.0
H1 B:XOI201 3.7 34.5 1.0
O D:HOH387 4.1 35.3 1.0
H23 B:XOI201 4.2 41.0 1.0
CG B:ASP92 4.2 33.2 1.0
O D:HOH347 4.4 35.2 1.0
OD2 B:ASP92 4.6 38.1 1.0
C20 B:XOI201 4.6 34.1 1.0
CB B:HIS95 4.8 29.3 1.0
H16 B:XOI201 4.8 40.5 1.0
CG B:HIS95 4.9 31.1 1.0
O1 B:XOI201 4.9 31.6 1.0
CE B:LYS88 4.9 42.0 1.0
O B:HOH393 5.0 40.1 1.0

Fluorine binding site 9 out of 16 in 8un3

Go back to Fluorine Binding Sites List in 8un3
Fluorine binding site 9 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 9 of Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:30.5
occ:1.00
 F C:XOI201 0.0 30.5 1.0
C6 C:XOI201 1.3 30.1 1.0
F2 C:XOI201 2.1 28.6 1.0
F1 C:XOI201 2.1 29.4 1.0
C5 C:XOI201 2.4 25.4 1.0
C7 C:XOI201 2.7 28.8 1.0
C4 C:XOI201 2.9 28.1 1.0
C12 C:XOI201 3.0 29.8 1.0
C8 C:XOI201 3.3 24.5 1.0
CD1 C:TYR96 3.5 27.1 1.0
CL C:XOI201 3.5 31.6 1.0
CG1 C:VAL9 3.6 27.2 1.0
H7 C:XOI201 3.6 29.0 1.0
C1 C:XOI201 3.7 21.6 1.0
CB C:VAL9 3.8 22.2 1.0
C11 C:XOI201 3.8 32.0 1.0
CE1 C:TYR96 4.0 26.6 1.0
C9 C:XOI201 4.1 23.1 1.0
N C:XOI201 4.2 31.2 1.0
H5 C:XOI201 4.2 30.4 1.0
C C:XOI201 4.3 25.7 1.0
C10 C:XOI201 4.3 30.3 1.0
H3 C:XOI201 4.4 30.4 1.0
CG C:TYR96 4.5 27.7 1.0
CG2 C:VAL9 4.6 28.6 1.0
O C:XOI201 4.6 32.2 1.0
H9 C:XOI201 4.7 34.9 1.0
CB C:TYR96 4.8 32.0 1.0
C2 C:XOI201 4.8 24.9 1.0
C3 C:XOI201 5.0 29.5 1.0
CA C:TYR96 5.0 31.6 1.0

Fluorine binding site 10 out of 16 in 8un3

Go back to Fluorine Binding Sites List in 8un3
Fluorine binding site 10 out of 16 in the Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-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 10 of Kras-G13D-Gdp in Complex with CPD5 (1-((S)-10-(6-Amino-4-Methyl-3- (Trifluoromethyl)Pyridin-2-Yl)-11-Chloro-7-(((2S,4R)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Methoxy)-3,4,13,13A-Tetrahydropyrazino[2',1':3, 4][1,4]Oxazepino[5,6,7-De]Quinazolin-2(1H)-Yl)Prop-2-En-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:29.4
occ:1.00
 F1 C:XOI201 0.0 29.4 1.0
C6 C:XOI201 1.3 30.1 1.0
F C:XOI201 2.1 30.5 1.0
F2 C:XOI201 2.1 28.6 1.0
C5 C:XOI201 2.4 25.4 1.0
H5 C:XOI201 2.8 30.4 1.0
C1 C:XOI201 3.2 21.6 1.0
CB C:GLN99 3.3 26.3 1.0
C4 C:XOI201 3.3 28.1 1.0
O C:TYR96 3.4 31.9 1.0
C C:XOI201 3.4 25.7 1.0
H7 C:XOI201 3.5 29.0 1.0
C7 C:XOI201 3.7 28.8 1.0
C8 C:XOI201 3.8 24.5 1.0
CA C:TYR96 3.8 31.6 1.0
H3 C:XOI201 3.8 30.4 1.0
CD1 C:TYR96 3.9 27.1 1.0
CG1 C:ILE100 3.9 24.6 1.0
C C:TYR96 4.0 27.5 1.0
N C:ILE100 4.1 31.4 1.0
CB C:TYR96 4.2 32.0 1.0
CG C:GLN99 4.3 23.5 1.0
C C:GLN99 4.3 28.3 1.0
CA C:GLN99 4.3 30.8 1.0
H4 C:XOI201 4.3 30.4 1.0
C2 C:XOI201 4.4 24.9 1.0
CG C:TYR96 4.5 27.7 1.0
N C:XOI201 4.5 31.2 1.0
C12 C:XOI201 4.6 29.8 1.0
CD1 C:ILE100 4.6 23.4 1.0
CA C:ILE100 4.8 30.6 1.0
C9 C:XOI201 4.8 23.1 1.0
CE1 C:TYR96 4.8 26.6 1.0
O C:HIS95 4.9 26.2 1.0
N C:GLN99 4.9 30.1 1.0
O C:GLN99 4.9 30.6 1.0
CG1 C:VAL9 4.9 27.2 1.0
CB C:ILE100 4.9 28.5 1.0
N C:TYR96 5.0 29.7 1.0
C3 C:XOI201 5.0 29.5 1.0

Reference:

C.Nilewski, M.H.Ultsch. N/A N/A.
Page generated: Sat Aug 3 01:08:37 2024

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