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Chlorine in PDB 5edq: Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine

Enzymatic activity of Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine

All present enzymatic activity of Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine, PDB code: 5edq was solved by C.Eigenbrot, C.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.09 / 2.80
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 148.919, 148.919, 148.919, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 24.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine (pdb code 5edq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine, PDB code: 5edq:

Chlorine binding site 1 out of 1 in 5edq

Go back to Chlorine Binding Sites List in 5edq
Chlorine binding site 1 out of 1 in the Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Egfr Kinase (T790M/L858R) with Inhibitor Compound 15: ~{N}-(7- Chloranyl-1~{H}-Indazol-3-Yl)-7,7-Dimethyl-2-(1~{H}-Pyrazol-4-Yl)- 5~{H}-Furo[3,4-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:63.1
occ:1.00
 CL A:5N31101 0.0 63.1 1.0
C21 A:5N31101 1.7 58.6 1.0
C22 A:5N31101 2.7 56.1 1.0
C20 A:5N31101 2.7 56.6 1.0
N23 A:5N31101 3.1 55.0 1.0
SD A:MET766 3.4 73.5 1.0
CB A:LEU788 3.4 55.6 1.0
CD1 A:LEU788 3.5 60.7 1.0
CD1 A:LEU777 3.7 47.0 1.0
C17 A:5N31101 4.0 55.6 1.0
OE2 A:GLU762 4.0 78.3 1.0
C19 A:5N31101 4.0 55.9 1.0
CG A:LEU788 4.0 61.4 1.0
CB A:MET790 4.3 48.8 1.0
CD A:GLU762 4.4 80.2 1.0
SD A:MET790 4.4 55.9 1.0
CG A:MET790 4.5 52.5 1.0
N25 A:5N31101 4.5 55.5 1.0
C18 A:5N31101 4.5 55.3 1.0
CA A:LEU788 4.6 56.4 1.0
CG A:MET766 4.6 67.1 1.0
C A:LEU788 4.6 58.3 1.0
CD2 A:LEU788 4.7 64.5 1.0
OE1 A:GLU762 4.9 57.9 1.0
O A:LEU788 4.9 57.8 1.0
CG A:GLU762 4.9 65.3 1.0
C16 A:5N31101 4.9 56.1 1.0
CE A:MET766 4.9 72.4 1.0
N A:ILE789 5.0 54.0 1.0
CG A:LEU777 5.0 46.4 1.0
O A:ILE789 5.0 54.8 1.0

Reference:

E.J.Hanan, M.Baumgardner, M.C.Bryan, Y.Chen, C.Eigenbrot, P.Fan, X.H.Gu, H.La, S.Malek, H.E.Purkey, G.Schaefer, S.Schmidt, S.Sideris, I.Yen, C.Yu, T.P.Heffron. 4-Aminoindazolyl-Dihydrofuro[3,4-D]Pyrimidines As Non-Covalent Inhibitors of Mutant Epidermal Growth Factor Receptor Tyrosine Kinase. Bioorg.Med.Chem.Lett. V. 26 534 2016.
ISSN: ESSN 1464-3405
PubMed: 26639762
DOI: 10.1016/J.BMCL.2015.11.078
Page generated: Fri Jul 26 07:15:46 2024

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