Fluorine in PDB 7avs: Crystal Structure of SOS1 in Complex with Compound 6

Protein crystallography data

The structure of Crystal Structure of SOS1 in Complex with Compound 6, PDB code: 7avs was solved by G.Bader, D.Kessler, B.Wolkerstorfer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.77 / 2.28
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 83.932, 39.031, 174.752, 90, 90.06, 90
R / Rfree (%) 20.6 / 25.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of SOS1 in Complex with Compound 6 (pdb code 7avs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of SOS1 in Complex with Compound 6, PDB code: 7avs:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7avs

Go back to Fluorine Binding Sites List in 7avs
Fluorine binding site 1 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of SOS1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1103

b:27.2
occ:1.00
F26 A:S3Q1103 0.0 27.2 1.0
C25 A:S3Q1103 1.3 26.8 1.0
F27 A:S3Q1103 2.1 27.1 1.0
F28 A:S3Q1103 2.1 27.5 1.0
C8 A:S3Q1103 2.4 25.2 1.0
H36 A:S3Q1103 2.5 29.2 0.0
HG3 A:GLU902 2.7 43.1 0.0
HD2 A:LYS898 2.8 44.1 0.0
C7 A:S3Q1103 2.8 24.4 1.0
OE2 A:GLU902 3.1 45.5 1.0
HG2 A:GLU902 3.1 43.6 0.0
HB3 A:LYS898 3.2 37.8 0.0
CG A:GLU902 3.2 36.6 1.0
CD A:GLU902 3.5 41.8 1.0
O A:HOH1321 3.5 32.0 1.0
C9 A:S3Q1103 3.6 24.6 1.0
CD A:LYS898 3.8 37.8 1.0
HA A:LYS898 3.8 35.6 0.0
H5 A:IMD1102 3.8 58.0 0.0
H37 A:S3Q1103 4.0 29.5 0.0
CB A:LYS898 4.0 32.3 1.0
O A:LYS898 4.0 32.4 1.0
HD3 A:LYS898 4.1 43.5 0.0
HG2 A:LYS898 4.2 39.6 0.0
C6 A:S3Q1103 4.2 23.9 1.0
CG A:LYS898 4.2 34.8 1.0
CA A:LYS898 4.3 31.4 1.0
HB3 A:LEU901 4.3 35.0 0.0
HD23 A:LEU901 4.3 34.8 0.0
C5 A:IMD1102 4.4 48.4 1.0
O A:HOH1328 4.4 20.0 1.0
C A:LYS898 4.4 31.6 1.0
OE1 A:GLU902 4.6 41.8 1.0
H A:GLU902 4.6 36.8 0.0
HB3 A:PHE890 4.6 31.0 0.0
CB A:GLU902 4.7 33.2 1.0
C4 A:S3Q1103 4.7 24.2 1.0
HG A:LEU901 4.7 35.6 0.0
HE3 A:LYS898 4.8 47.9 0.0
O A:HOH1364 4.8 53.3 1.0
H4 A:IMD1102 4.8 57.9 0.0
H33 A:S3Q1103 4.8 27.8 0.0
C4 A:IMD1102 4.8 48.3 1.0
CE A:LYS898 4.9 40.3 1.0
HB2 A:LYS898 4.9 37.9 0.0
N A:GLU902 4.9 31.7 1.0
HA A:GLU902 5.0 37.4 0.0
C5 A:S3Q1103 5.0 24.2 1.0

Fluorine binding site 2 out of 6 in 7avs

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Fluorine binding site 2 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of SOS1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1103

b:27.1
occ:1.00
F27 A:S3Q1103 0.0 27.1 1.0
C25 A:S3Q1103 1.3 26.8 1.0
F26 A:S3Q1103 2.1 27.2 1.0
F28 A:S3Q1103 2.1 27.5 1.0
C8 A:S3Q1103 2.3 25.2 1.0
H37 A:S3Q1103 2.5 29.5 0.0
HB3 A:PHE890 2.6 31.0 0.0
HD2 A:LYS898 2.7 44.1 0.0
C9 A:S3Q1103 2.8 24.6 1.0
HD3 A:LYS898 3.1 43.5 0.0
H5 A:IMD1102 3.1 58.0 0.0
C5 A:IMD1102 3.3 48.4 1.0
CD A:LYS898 3.3 37.8 1.0
HD1 A:PHE890 3.5 32.3 0.0
CB A:PHE890 3.5 27.6 1.0
C7 A:S3Q1103 3.6 24.4 1.0
CG A:PHE890 3.7 28.6 1.0
CD1 A:PHE890 3.7 29.4 1.0
N1 A:IMD1102 3.7 48.5 1.0
O A:HOH1364 3.8 53.3 1.0
HG2 A:LYS898 3.8 39.6 0.0
HN1 A:IMD1102 3.9 58.2 0.0
C4 A:IMD1102 3.9 48.3 1.0
H36 A:S3Q1103 3.9 29.2 0.0
HB2 A:PHE890 3.9 31.2 0.0
O A:HOH1321 4.0 32.0 1.0
CG A:LYS898 4.1 34.8 1.0
C4 A:S3Q1103 4.1 24.2 1.0
HB3 A:LYS898 4.1 37.8 0.0
HD23 A:LEU901 4.2 34.8 0.0
H4 A:IMD1102 4.3 57.9 0.0
HA A:LYS898 4.4 35.6 0.0
C2 A:IMD1102 4.4 48.5 1.0
HE3 A:LYS898 4.4 47.9 0.0
N3 A:IMD1102 4.5 48.4 1.0
CE A:LYS898 4.5 40.3 1.0
CE1 A:PHE890 4.6 30.2 1.0
CD2 A:PHE890 4.6 29.8 1.0
CB A:LYS898 4.6 32.3 1.0
CA A:PHE890 4.7 27.5 1.0
C6 A:S3Q1103 4.7 23.9 1.0
HG3 A:GLU902 4.7 43.1 0.0
H34 A:S3Q1103 4.8 29.1 0.0
HA A:PHE890 4.8 30.2 0.0
O A:PHE890 4.8 28.6 1.0
OE2 A:GLU902 4.9 45.5 1.0
C5 A:S3Q1103 4.9 24.2 1.0
HE1 A:PHE890 5.0 32.9 0.0

Fluorine binding site 3 out of 6 in 7avs

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Fluorine binding site 3 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of SOS1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1103

b:27.5
occ:1.00
F28 A:S3Q1103 0.0 27.5 1.0
C25 A:S3Q1103 1.3 26.8 1.0
F26 A:S3Q1103 2.1 27.2 1.0
F27 A:S3Q1103 2.1 27.1 1.0
C8 A:S3Q1103 2.4 25.2 1.0
HA A:LYS898 2.5 35.6 0.0
HD23 A:LEU901 2.6 34.8 0.0
HG2 A:LYS898 2.9 39.6 0.0
HD2 A:LYS898 3.0 44.1 0.0
C7 A:S3Q1103 3.2 24.4 1.0
HB3 A:LEU901 3.2 35.0 0.0
H36 A:S3Q1103 3.2 29.2 0.0
C9 A:S3Q1103 3.3 24.6 1.0
HB3 A:LYS898 3.3 37.8 0.0
H37 A:S3Q1103 3.4 29.5 0.0
HD1 A:PHE890 3.4 32.3 0.0
CA A:LYS898 3.4 31.4 1.0
CG A:LYS898 3.5 34.8 1.0
CD A:LYS898 3.5 37.8 1.0
HD3 A:LYS898 3.6 43.5 0.0
CB A:LYS898 3.6 32.3 1.0
CD2 A:LEU901 3.6 31.5 1.0
HG3 A:GLU902 3.7 43.1 0.0
O A:LYS898 3.8 32.4 1.0
HB3 A:PHE890 4.0 31.0 0.0
CD1 A:PHE890 4.0 29.4 1.0
HG A:LEU901 4.0 35.6 0.0
HD21 A:LEU901 4.1 34.5 0.0
C A:LYS898 4.1 31.6 1.0
CB A:LEU901 4.1 31.2 1.0
CG A:LEU901 4.2 31.9 1.0
HD22 A:LEU901 4.3 34.4 0.0
C6 A:S3Q1103 4.4 23.9 1.0
HG21 A:ILE893 4.4 28.0 0.0
C4 A:S3Q1103 4.5 24.2 1.0
HD13 A:ILE856 4.5 26.3 0.0
HE1 A:PHE890 4.5 32.9 0.0
HG3 A:LYS898 4.5 40.0 0.0
HB2 A:LEU901 4.5 34.5 0.0
CE1 A:PHE890 4.5 30.2 1.0
N A:LYS898 4.6 31.3 1.0
CG A:GLU902 4.6 36.6 1.0
HD11 A:ILE856 4.6 26.0 0.0
CG A:PHE890 4.7 28.6 1.0
HB2 A:LYS898 4.7 37.9 0.0
HG2 A:GLU902 4.7 43.6 0.0
H A:GLU902 4.7 36.8 0.0
HG22 A:ILE893 4.7 28.5 0.0
HB A:ILE893 4.8 27.9 0.0
CB A:PHE890 4.8 27.6 1.0
O A:GLN897 4.9 31.5 1.0
C5 A:S3Q1103 4.9 24.2 1.0
CE A:LYS898 5.0 40.3 1.0

Fluorine binding site 4 out of 6 in 7avs

Go back to Fluorine Binding Sites List in 7avs
Fluorine binding site 4 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of SOS1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:29.7
occ:1.00
F26 B:S3Q1103 0.0 29.7 1.0
C25 B:S3Q1103 1.3 29.3 1.0
F27 B:S3Q1103 2.1 29.8 1.0
F28 B:S3Q1103 2.1 29.7 1.0
C8 B:S3Q1103 2.4 28.3 1.0
H36 B:S3Q1103 2.5 33.5 0.0
HG3 B:GLU902 2.6 43.7 0.0
C7 B:S3Q1103 2.8 27.9 1.0
OE2 B:GLU902 3.0 46.2 1.0
HG2 B:GLU902 3.1 44.2 0.0
HD2 B:LYS898 3.1 49.2 0.0
CG B:GLU902 3.2 37.2 1.0
HB3 B:LYS898 3.2 38.6 0.0
CD B:GLU902 3.4 42.3 1.0
C9 B:S3Q1103 3.6 27.8 1.0
H4 B:IMD1102 3.6 59.6 0.0
O B:HOH1344 3.6 34.9 1.0
HA B:LYS898 3.9 35.4 0.0
O B:LYS898 3.9 31.1 1.0
H37 B:S3Q1103 3.9 33.3 0.0
CD B:LYS898 4.0 42.0 1.0
CB B:LYS898 4.1 33.0 1.0
HG2 B:LYS898 4.2 42.6 0.0
HD3 B:LYS898 4.2 48.5 0.0
C6 B:S3Q1103 4.2 27.7 1.0
HB3 B:LEU901 4.3 33.5 0.0
CG B:LYS898 4.3 37.4 1.0
HD23 B:LEU901 4.3 33.5 0.0
CA B:LYS898 4.3 31.3 1.0
C4 B:IMD1102 4.4 49.7 1.0
HN3 B:IMD1102 4.4 59.7 0.0
C B:LYS898 4.4 31.0 1.0
O B:HOH1329 4.5 21.1 1.0
OE1 B:GLU902 4.5 42.2 1.0
H B:GLU902 4.6 36.3 0.0
CB B:GLU902 4.6 33.8 1.0
C4 B:S3Q1103 4.7 27.5 1.0
HG B:LEU901 4.7 34.1 0.0
N3 B:IMD1102 4.7 49.8 1.0
HB3 B:PHE890 4.8 32.1 0.0
H33 B:S3Q1103 4.8 33.0 0.0
HA B:GLU902 4.9 37.1 0.0
N B:GLU902 4.9 31.3 1.0
C5 B:S3Q1103 4.9 27.5 1.0
HB2 B:LYS898 5.0 38.7 0.0
HB2 B:GLU902 5.0 40.6 0.0

Fluorine binding site 5 out of 6 in 7avs

Go back to Fluorine Binding Sites List in 7avs
Fluorine binding site 5 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of SOS1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:29.8
occ:1.00
F27 B:S3Q1103 0.0 29.8 1.0
C25 B:S3Q1103 1.3 29.3 1.0
F26 B:S3Q1103 2.1 29.7 1.0
F28 B:S3Q1103 2.1 29.7 1.0
C8 B:S3Q1103 2.4 28.3 1.0
H37 B:S3Q1103 2.5 33.3 0.0
HB3 B:PHE890 2.7 32.1 0.0
C9 B:S3Q1103 2.8 27.8 1.0
HD2 B:LYS898 3.0 49.2 0.0
HD3 B:LYS898 3.1 48.5 0.0
H4 B:IMD1102 3.2 59.6 0.0
HN3 B:IMD1102 3.2 59.7 0.0
C4 B:IMD1102 3.4 49.7 1.0
N3 B:IMD1102 3.4 49.8 1.0
CD B:LYS898 3.5 42.0 1.0
HD1 B:PHE890 3.5 34.3 0.0
C7 B:S3Q1103 3.6 27.9 1.0
CB B:PHE890 3.6 28.8 1.0
HG2 B:LYS898 3.6 42.6 0.0
CD1 B:PHE890 3.8 31.3 1.0
CG B:PHE890 3.8 30.2 1.0
H36 B:S3Q1103 3.9 33.5 0.0
O B:HOH1344 4.0 34.9 1.0
HB2 B:PHE890 4.0 32.3 0.0
CG B:LYS898 4.0 37.4 1.0
HB3 B:LYS898 4.1 38.6 0.0
C4 B:S3Q1103 4.2 27.5 1.0
HD23 B:LEU901 4.2 33.5 0.0
HA B:LYS898 4.3 35.4 0.0
C2 B:IMD1102 4.4 49.7 1.0
C5 B:IMD1102 4.4 49.6 1.0
CB B:LYS898 4.5 33.0 1.0
HG3 B:GLU902 4.6 43.7 0.0
CE1 B:PHE890 4.6 31.9 1.0
CD2 B:PHE890 4.7 31.1 1.0
C6 B:S3Q1103 4.7 27.7 1.0
CE B:LYS898 4.8 45.6 1.0
OE2 B:GLU902 4.8 46.2 1.0
HE3 B:LYS898 4.8 54.1 0.0
H34 B:S3Q1103 4.8 33.0 0.0
CA B:PHE890 4.8 28.5 1.0
O B:PHE890 4.9 29.4 1.0
N1 B:IMD1102 4.9 49.5 1.0
HA B:PHE890 4.9 31.0 0.0
C5 B:S3Q1103 5.0 27.5 1.0
CA B:LYS898 5.0 31.3 1.0
H2 B:IMD1102 5.0 59.7 0.0

Fluorine binding site 6 out of 6 in 7avs

Go back to Fluorine Binding Sites List in 7avs
Fluorine binding site 6 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of SOS1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:29.7
occ:1.00
F28 B:S3Q1103 0.0 29.7 1.0
C25 B:S3Q1103 1.3 29.3 1.0
F26 B:S3Q1103 2.1 29.7 1.0
F27 B:S3Q1103 2.1 29.8 1.0
C8 B:S3Q1103 2.4 28.3 1.0
HA B:LYS898 2.5 35.4 0.0
HD23 B:LEU901 2.6 33.5 0.0
HG2 B:LYS898 2.9 42.6 0.0
HB3 B:LEU901 3.1 33.5 0.0
C7 B:S3Q1103 3.1 27.9 1.0
H36 B:S3Q1103 3.2 33.5 0.0
C9 B:S3Q1103 3.3 27.8 1.0
HB3 B:LYS898 3.3 38.6 0.0
CA B:LYS898 3.4 31.3 1.0
H37 B:S3Q1103 3.4 33.3 0.0
HD2 B:LYS898 3.5 49.2 0.0
CG B:LYS898 3.5 37.4 1.0
HD1 B:PHE890 3.6 34.3 0.0
CB B:LYS898 3.6 33.0 1.0
HG3 B:GLU902 3.6 43.7 0.0
CD2 B:LEU901 3.6 30.6 1.0
O B:LYS898 3.6 31.1 1.0
HD3 B:LYS898 3.8 48.5 0.0
CD B:LYS898 3.8 42.0 1.0
HG B:LEU901 3.9 34.1 0.0
C B:LYS898 4.0 31.0 1.0
CB B:LEU901 4.0 30.1 1.0
HD21 B:LEU901 4.1 33.2 0.0
HB3 B:PHE890 4.1 32.1 0.0
CD1 B:PHE890 4.1 31.3 1.0
CG B:LEU901 4.1 30.9 1.0
HD22 B:LEU901 4.3 33.1 0.0
C6 B:S3Q1103 4.4 27.7 1.0
HB2 B:LEU901 4.5 33.1 0.0
C4 B:S3Q1103 4.5 27.5 1.0
HD13 B:ILE856 4.5 28.4 0.0
N B:LYS898 4.5 31.3 1.0
CG B:GLU902 4.5 37.2 1.0
HG21 B:ILE893 4.5 29.5 0.0
HG3 B:LYS898 4.5 43.1 0.0
HE1 B:PHE890 4.6 34.6 0.0
H B:GLU902 4.6 36.3 0.0
HB2 B:LYS898 4.6 38.7 0.0
CE1 B:PHE890 4.6 31.9 1.0
HG22 B:ILE893 4.7 30.1 0.0
HG2 B:GLU902 4.7 44.2 0.0
HD11 B:ILE856 4.7 28.0 0.0
CG B:PHE890 4.8 30.2 1.0
O B:GLN897 4.8 31.8 1.0
H4 B:IMD1102 4.8 59.6 0.0
C5 B:S3Q1103 4.9 27.5 1.0
OE2 B:GLU902 4.9 46.2 1.0
H B:LEU901 4.9 34.5 0.0
HB B:ILE893 5.0 29.6 0.0
CB B:PHE890 5.0 28.8 1.0

Reference:

J.Ramharter, D.Kessler, P.Ettmayer, M.H.Hofmann, T.Gerstberger, M.Gmachl, T.Wunberg, C.Kofink, M.Sanderson, H.Arnhof, G.Bader, K.Rumpel, A.Zophel, R.Schnitzer, J.Bottcher, J.C.O'connell, R.L.Mendes, D.Richard, N.Pototschnig, I.Weiner, W.Hela, K.Hauer, D.Haering, L.Lamarre, B.Wolkerstorfer, C.Salamon, P.Werni, S.Munico-Martinez, R.Meyer, M.D.Kennedy, N.Kraut, D.B.Mcconnell. One Atom Makes All the Difference: Getting A Foot in the Door Between SOS1 and Kras. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33719426
DOI: 10.1021/ACS.JMEDCHEM.0C01949
Page generated: Sat Apr 3 15:06:47 2021

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