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Fluorine in PDB 6p8q: Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor.

Enzymatic activity of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor.

All present enzymatic activity of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor.:
2.7.10.1;

Protein crystallography data

The structure of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor., PDB code: 6p8q was solved by C.H.Yun, D.E.Heppner, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.44 / 1.90
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 57.151, 72.874, 79.927, 100.16, 103.16, 95.61
R / Rfree (%) 16.8 / 19.5

Other elements in 6p8q:

The structure of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor. also contains other interesting chemical elements:

Magnesium (Mg) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor. (pdb code 6p8q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor., PDB code: 6p8q:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6p8q

Go back to Fluorine Binding Sites List in 6p8q
Fluorine binding site 1 out of 4 in the Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2002

b:38.1
occ:1.00
FAB A:O572002 0.0 38.1 1.0
CAQ A:O572002 1.3 29.4 1.0
CAN A:O572002 2.3 21.3 1.0
CAJ A:O572002 2.4 26.3 1.0
CD2 A:LEU861 3.2 25.0 1.0
CAV A:O572002 3.6 20.0 1.0
CAM A:O572002 3.6 23.4 1.0
CG2 A:ILE759 3.9 22.7 1.0
CD1 A:LEU788 3.9 22.8 1.0
CD1 A:LEU858 4.0 24.7 1.0
CD2 A:LEU788 4.0 21.8 1.0
CAT A:O572002 4.1 17.9 1.0
CG A:LEU788 4.6 22.9 1.0
CG A:LEU861 4.7 27.2 1.0
CAS A:O572002 4.9 17.1 1.0
CD2 A:LEU777 4.9 16.5 1.0
O A:ILE759 5.0 22.3 1.0

Fluorine binding site 2 out of 4 in 6p8q

Go back to Fluorine Binding Sites List in 6p8q
Fluorine binding site 2 out of 4 in the Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2002

b:32.5
occ:1.00
FAB B:O572002 0.0 32.5 1.0
CAQ B:O572002 1.3 25.9 1.0
CAN B:O572002 2.3 20.6 1.0
CAJ B:O572002 2.4 19.7 1.0
CD2 B:LEU861 3.4 30.6 1.0
CAV B:O572002 3.6 19.3 1.0
CAM B:O572002 3.6 19.0 1.0
CD1 B:LEU858 3.7 25.3 1.0
CD1 B:LEU788 3.7 24.9 1.0
CAT B:O572002 4.1 19.1 1.0
CD2 B:LEU788 4.2 24.2 1.0
CG2 B:ILE759 4.5 25.0 1.0
CG B:LEU788 4.6 28.9 1.0
CG B:LEU861 4.8 28.1 1.0
CD1 B:LEU862 4.8 32.4 1.0
CAS B:O572002 4.8 16.1 1.0

Fluorine binding site 3 out of 4 in 6p8q

Go back to Fluorine Binding Sites List in 6p8q
Fluorine binding site 3 out of 4 in the Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F2002

b:29.6
occ:1.00
FAB C:O572002 0.0 29.6 1.0
CAQ C:O572002 1.3 24.2 1.0
CAN C:O572002 2.3 20.4 1.0
CAJ C:O572002 2.4 20.9 1.0
CD2 C:LEU861 3.4 24.1 1.0
CAV C:O572002 3.6 19.6 1.0
CAM C:O572002 3.6 15.0 1.0
CD1 C:LEU858 3.7 24.1 1.0
CD2 C:LEU788 3.8 19.0 1.0
CAT C:O572002 4.1 16.2 1.0
CG2 C:ILE759 4.1 21.7 1.0
CD1 C:LEU788 4.2 16.3 1.0
CG C:LEU788 4.7 16.8 1.0
CG C:LEU861 4.8 24.7 1.0
CAS C:O572002 4.8 15.5 1.0

Fluorine binding site 4 out of 4 in 6p8q

Go back to Fluorine Binding Sites List in 6p8q
Fluorine binding site 4 out of 4 in the Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Egfr in Complex with A Dihydrodibenzodiazepinone Allosteric Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F2002

b:37.3
occ:1.00
FAB D:O572002 0.0 37.3 1.0
CAQ D:O572002 1.3 31.1 1.0
CAN D:O572002 2.4 25.2 1.0
CAJ D:O572002 2.4 24.3 1.0
CD2 D:LEU861 3.3 31.1 1.0
CAM D:O572002 3.6 26.9 1.0
CAV D:O572002 3.7 27.0 1.0
CD1 D:LEU788 4.1 23.2 1.0
CD2 D:LEU858 4.1 29.6 1.0
CAT D:O572002 4.1 20.9 1.0
CD2 D:LEU788 4.3 24.0 1.0
CG D:LEU858 4.6 30.0 1.0
CG D:LEU861 4.7 25.1 1.0
CG2 D:ILE759 4.7 21.0 1.0
CG D:LEU788 4.9 23.6 1.0
CAS D:O572002 4.9 20.5 1.0

Reference:

D.J.H.De Clercq, D.E.Heppner, C.To, J.Jang, E.Park, C.H.Yun, M.Mushajiang, B.H.Shin, T.W.Gero, D.A.Scott, P.A.Janne, M.J.Eck, N.S.Gray. Discovery and Optimization of Dibenzodiazepinones As Allosteric Mutant-Selective Egfr Inhibitors. Acs Med.Chem.Lett. V. 10 1549 2019.
ISSN: ISSN 1948-5875
PubMed: 31749909
DOI: 10.1021/ACSMEDCHEMLETT.9B00381
Page generated: Fri Aug 2 00:08:43 2024

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