Chlorine in PDB 8f1w: Egfr(T790M/V948R) Kinase in Complex with Poziotinib

Enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Poziotinib

All present enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Poziotinib:
2.7.10.1;

Protein crystallography data

The structure of Egfr(T790M/V948R) Kinase in Complex with Poziotinib, PDB code: 8f1w was solved by T.S.Beyett, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 85.32 / 3.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 70.79, 102.534, 87.328, 90, 102.31, 90
R / Rfree (%) 23.1 / 27.4

Other elements in 8f1w:

The structure of Egfr(T790M/V948R) Kinase in Complex with Poziotinib also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib (pdb code 8f1w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib, PDB code: 8f1w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 8f1w

Go back to Chlorine Binding Sites List in 8f1w
Chlorine binding site 1 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:104.6
occ:1.00
 CL1 A:R2E1101 0.0 104.6 1.0
CAR A:R2E1101 1.8 70.9 1.0
CAT A:R2E1101 2.8 59.3 1.0
CAQ A:R2E1101 2.8 72.8 1.0
CL2 A:R2E1101 3.2 50.8 1.0
CD1 A:LEU788 3.6 51.9 1.0
CB A:LEU788 3.9 33.1 1.0
SD A:MET790 4.0 66.9 1.0
CAP A:R2E1101 4.1 59.8 1.0
CAV A:R2E1101 4.1 56.3 1.0
CD1 A:LEU777 4.3 31.9 1.0
CG A:LEU788 4.4 33.7 1.0
CG A:LYS745 4.4 45.6 1.0
CB A:LYS745 4.4 53.3 1.0
CD2 A:LEU858 4.5 50.1 1.0
CAO A:R2E1101 4.7 51.4 1.0
CG A:MET790 4.8 44.2 1.0
OD1 A:ASP855 4.8 79.6 1.0
CD1 A:LEU858 4.9 53.1 1.0
CD A:LYS745 5.0 30.9 1.0

Chlorine binding site 2 out of 8 in 8f1w

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Chlorine binding site 2 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:50.8
occ:1.00
 CL2 A:R2E1101 0.0 50.8 1.0
CAT A:R2E1101 1.8 59.3 1.0
CAV A:R2E1101 2.7 56.3 1.0
CAR A:R2E1101 2.8 70.9 1.0
FAW A:R2E1101 2.9 64.3 1.0
CL1 A:R2E1101 3.2 104.6 1.0
O A:LEU788 3.2 43.9 1.0
C A:LEU788 3.6 50.1 1.0
CB A:LYS745 3.7 53.3 1.0
O A:ALA743 3.8 39.3 1.0
N A:LYS745 3.8 52.5 1.0
CG A:LYS745 3.9 45.6 1.0
CB A:LEU788 3.9 33.1 1.0
N A:MET790 4.0 30.2 1.0
N A:ILE789 4.0 32.6 1.0
CB A:MET790 4.1 38.0 1.0
CAQ A:R2E1101 4.1 72.8 1.0
CAO A:R2E1101 4.1 51.4 1.0
C A:ILE789 4.2 31.2 1.0
C A:ALA743 4.2 36.8 1.0
CA A:ILE789 4.2 32.2 1.0
CG A:MET790 4.2 44.2 1.0
C A:ILE744 4.3 59.6 1.0
SD A:MET790 4.3 66.9 1.0
CA A:ILE744 4.4 41.9 1.0
CA A:LYS745 4.4 49.3 1.0
CA A:LEU788 4.4 50.4 1.0
N A:ILE744 4.4 36.9 1.0
CAP A:R2E1101 4.6 59.8 1.0
CA A:MET790 4.7 29.4 1.0
CB A:ALA743 4.7 43.4 1.0
O A:ILE789 4.8 31.4 1.0

Chlorine binding site 3 out of 8 in 8f1w

Go back to Chlorine Binding Sites List in 8f1w
Chlorine binding site 3 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1101

b:96.4
occ:1.00
 CL1 B:R2E1101 0.0 96.4 1.0
CAR B:R2E1101 1.8 56.0 1.0
CAT B:R2E1101 2.8 48.9 1.0
CAQ B:R2E1101 2.8 56.8 1.0
CL2 B:R2E1101 3.2 59.0 1.0
CD1 B:LEU788 3.7 34.0 1.0
SD B:MET790 4.0 69.8 1.0
CB B:LEU788 4.1 42.9 1.0
CAP B:R2E1101 4.1 57.1 1.0
CAV B:R2E1101 4.1 37.8 1.0
CG B:LYS745 4.4 46.8 1.0
CB B:LYS745 4.4 39.3 1.0
OD1 B:ASP855 4.5 59.6 1.0
CG B:LEU788 4.5 33.6 1.0
CD1 B:LEU777 4.5 39.7 1.0
CD2 B:LEU858 4.6 54.3 1.0
CG B:MET790 4.6 51.5 1.0
CAO B:R2E1101 4.7 37.4 1.0
CD B:LYS745 4.9 35.4 1.0

Chlorine binding site 4 out of 8 in 8f1w

Go back to Chlorine Binding Sites List in 8f1w
Chlorine binding site 4 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1101

b:59.0
occ:1.00
 CL2 B:R2E1101 0.0 59.0 1.0
CAT B:R2E1101 1.8 48.9 1.0
CAV B:R2E1101 2.8 37.8 1.0
CAR B:R2E1101 2.8 56.0 1.0
FAW B:R2E1101 2.9 64.7 1.0
O B:LEU788 3.2 42.4 1.0
CL1 B:R2E1101 3.2 96.4 1.0
CG B:MET790 3.3 51.5 1.0
CB B:LYS745 3.5 39.3 1.0
C B:LEU788 3.7 34.4 1.0
CG B:LYS745 3.7 46.8 1.0
N B:LYS745 3.7 31.9 1.0
CB B:LEU788 3.9 42.9 1.0
SD B:MET790 4.0 69.8 1.0
O B:ALA743 4.0 38.2 1.0
CAQ B:R2E1101 4.1 56.8 1.0
CAO B:R2E1101 4.1 37.4 1.0
N B:ILE789 4.2 34.2 1.0
C B:ILE744 4.2 47.7 1.0
CA B:LYS745 4.2 31.7 1.0
N B:MET790 4.3 33.8 1.0
C B:ALA743 4.4 35.1 1.0
CA B:LEU788 4.4 37.1 1.0
CA B:ILE789 4.4 40.7 1.0
CA B:ILE744 4.4 49.8 1.0
C B:ILE789 4.5 33.9 1.0
N B:ILE744 4.5 43.0 1.0
CAP B:R2E1101 4.6 57.1 1.0
CB B:MET790 4.7 39.7 1.0
CB B:ALA743 4.9 27.3 1.0

Chlorine binding site 5 out of 8 in 8f1w

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Chlorine binding site 5 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1101

b:44.5
occ:1.00
 CL1 C:R2E1101 0.0 44.5 1.0
CAR C:R2E1101 1.8 63.3 1.0
CAT C:R2E1101 2.8 55.9 1.0
CAQ C:R2E1101 2.8 65.9 1.0
CL2 C:R2E1101 3.2 53.0 1.0
CD1 C:LEU788 3.6 38.0 1.0
CB C:LEU788 3.9 42.8 1.0
CD2 C:LEU858 4.0 76.2 1.0
SD C:MET790 4.0 73.9 1.0
CAP C:R2E1101 4.1 62.3 1.0
CAV C:R2E1101 4.1 52.7 1.0
CG C:LYS745 4.3 56.1 1.0
CB C:LYS745 4.3 43.5 1.0
CG C:LEU788 4.4 41.2 1.0
CD1 C:LEU777 4.4 32.2 1.0
CG C:MET790 4.5 51.2 1.0
CAO C:R2E1101 4.7 54.3 1.0
CD C:LYS745 4.8 53.4 1.0
OD1 C:ASP855 4.9 76.5 1.0

Chlorine binding site 6 out of 8 in 8f1w

Go back to Chlorine Binding Sites List in 8f1w
Chlorine binding site 6 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1101

b:53.0
occ:1.00
 CL2 C:R2E1101 0.0 53.0 1.0
CAT C:R2E1101 1.8 55.9 1.0
CAV C:R2E1101 2.7 52.7 1.0
CAR C:R2E1101 2.8 63.3 1.0
FAW C:R2E1101 2.9 57.6 1.0
O C:LEU788 3.0 47.1 1.0
CL1 C:R2E1101 3.2 44.5 1.0
CG C:MET790 3.3 51.2 1.0
C C:LEU788 3.5 37.5 1.0
CB C:LYS745 3.6 43.5 1.0
N C:LYS745 3.6 42.0 1.0
CG C:LYS745 3.8 56.1 1.0
O C:ALA743 3.8 47.9 1.0
CB C:LEU788 3.9 42.8 1.0
SD C:MET790 3.9 73.9 1.0
N C:ILE789 4.0 34.2 1.0
CAQ C:R2E1101 4.1 65.9 1.0
CAO C:R2E1101 4.1 54.3 1.0
N C:MET790 4.1 32.6 1.0
C C:ILE744 4.1 51.8 1.0
CA C:LYS745 4.2 42.5 1.0
CA C:ILE789 4.2 34.3 1.0
C C:ALA743 4.2 43.9 1.0
CA C:ILE744 4.3 41.6 1.0
C C:ILE789 4.3 33.1 1.0
CA C:LEU788 4.3 34.7 1.0
N C:ILE744 4.4 42.7 1.0
CAP C:R2E1101 4.6 62.3 1.0
CB C:MET790 4.6 44.5 1.0
CB C:ALA743 4.8 54.8 1.0
O C:ILE744 4.9 64.9 1.0
CA C:MET790 5.0 41.4 1.0

Chlorine binding site 7 out of 8 in 8f1w

Go back to Chlorine Binding Sites List in 8f1w
Chlorine binding site 7 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1101

b:113.2
occ:1.00
 CL1 D:R2E1101 0.0 113.2 1.0
CAR D:R2E1101 1.8 53.6 1.0
CAT D:R2E1101 2.8 41.2 1.0
CAQ D:R2E1101 2.8 67.4 1.0
CL2 D:R2E1101 3.2 51.6 1.0
CD1 D:LEU788 3.5 47.2 1.0
SD D:MET790 3.9 65.3 1.0
CB D:LEU788 3.9 44.2 1.0
CAP D:R2E1101 4.1 59.0 1.0
CAV D:R2E1101 4.1 45.1 1.0
CB D:LYS745 4.3 53.3 1.0
CG D:LYS745 4.3 35.2 1.0
CG D:LEU788 4.4 45.9 1.0
CD1 D:LEU777 4.4 43.3 1.0
CG D:MET790 4.5 44.0 1.0
CAO D:R2E1101 4.7 46.9 1.0
OD1 D:ASP855 4.7 72.4 1.0
CD D:LYS745 4.8 36.4 1.0
CD2 D:LEU858 4.9 61.2 1.0

Chlorine binding site 8 out of 8 in 8f1w

Go back to Chlorine Binding Sites List in 8f1w
Chlorine binding site 8 out of 8 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1101

b:51.6
occ:1.00
 CL2 D:R2E1101 0.0 51.6 1.0
CAT D:R2E1101 1.8 41.2 1.0
CAV D:R2E1101 2.8 45.1 1.0
CAR D:R2E1101 2.8 53.6 1.0
FAW D:R2E1101 2.9 56.2 1.0
O D:LEU788 3.1 58.4 1.0
CL1 D:R2E1101 3.2 113.2 1.0
CG D:MET790 3.3 44.0 1.0
CB D:LYS745 3.5 53.3 1.0
N D:LYS745 3.6 36.7 1.0
C D:LEU788 3.6 46.6 1.0
CG D:LYS745 3.8 35.2 1.0
O D:ALA743 3.8 51.1 1.0
SD D:MET790 3.9 65.3 1.0
CB D:LEU788 4.0 44.2 1.0
CAQ D:R2E1101 4.1 67.4 1.0
C D:ILE744 4.1 36.0 1.0
CAO D:R2E1101 4.1 46.9 1.0
N D:ILE789 4.1 42.7 1.0
CA D:LYS745 4.2 48.1 1.0
N D:MET790 4.2 40.2 1.0
C D:ALA743 4.2 47.2 1.0
CA D:ILE744 4.3 35.6 1.0
CA D:ILE789 4.3 41.8 1.0
C D:ILE789 4.4 41.0 1.0
N D:ILE744 4.4 37.8 1.0
CA D:LEU788 4.4 51.6 1.0
CAP D:R2E1101 4.6 59.0 1.0
CB D:MET790 4.6 59.8 1.0
CB D:ALA743 4.8 38.2 1.0
O D:ILE744 4.9 49.4 1.0
CA D:MET790 5.0 51.3 1.0

Reference:

T.S.Beyett, M.J.Eck. Egfr(T790M/V948R) Kinase in Complex with Poziotinib To Be Published.
Page generated: Tue Jul 30 09:12:26 2024

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