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Chlorine in PDB 5em5: Egfr Kinase Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide

Enzymatic activity of Egfr Kinase Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide

All present enzymatic activity of Egfr Kinase Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide, PDB code: 5em5 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) 47.10 / 2.65
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 148.968, 148.968, 148.968, 90.00, 90.00, 90.00
R / Rfree (%) 21.2 / 22.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Egfr Kinase Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide (pdb code 5em5). 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 Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide, PDB code: 5em5:

Chlorine binding site 1 out of 1 in 5em5

Go back to Chlorine Binding Sites List in 5em5
Chlorine binding site 1 out of 1 in the Egfr Kinase Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Egfr Kinase Domain Mutant "Tmlr" with Pyridone Compound 2: 4-[2-(4- Chlorophenyl)Ethylamino]-~{N}-[4-(4-Methylpiperazin-1-Yl)Phenyl]-2- Oxidanylidene-1~{H}-Pyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:74.7
occ:1.00
 CL A:5Q21101 0.0 74.7 1.0
C31 A:5Q21101 1.7 71.9 1.0
C30 A:5Q21101 2.7 71.5 1.0
C32 A:5Q21101 2.7 70.5 1.0
O A:LEU788 3.0 59.9 1.0
O A:ALA743 3.4 49.0 1.0
CB A:LYS745 3.5 57.9 1.0
C A:LEU788 3.5 59.8 1.0
CB A:LEU788 3.6 57.4 1.0
N A:LYS745 3.6 54.4 1.0
SD A:MET790 3.7 61.2 1.0
CG A:MET790 3.7 55.7 1.0
CB A:MET790 3.8 50.6 1.0
C29 A:5Q21101 4.0 71.0 1.0
N A:MET790 4.0 49.8 1.0
C33 A:5Q21101 4.0 69.7 1.0
C A:ALA743 4.1 50.6 1.0
N A:ILE789 4.2 54.5 1.0
CA A:LEU788 4.2 57.6 1.0
CA A:LYS745 4.2 56.0 1.0
C A:ILE744 4.3 57.1 1.0
CA A:ILE744 4.4 50.7 1.0
C A:ILE789 4.4 54.0 1.0
CA A:ILE789 4.4 52.6 1.0
C28 A:5Q21101 4.5 68.6 1.0
CA A:MET790 4.5 48.1 1.0
N A:ILE744 4.6 49.7 1.0
CD1 A:LEU788 4.7 64.4 1.0
CD A:LYS745 4.7 82.5 1.0
CG A:LYS745 4.7 74.6 1.0
CG A:LEU788 4.7 64.3 1.0
CB A:ALA743 4.9 45.4 1.0
N A:LEU788 4.9 59.4 1.0

Reference:

M.C.Bryan, D.J.Burdick, B.K.Chan, Y.Chen, S.Clausen, J.Dotson, C.Eigenbrot, R.Elliott, E.J.Hanan, R.Heald, P.Jackson, H.La, M.Lainchbury, S.Malek, S.E.Mann, H.E.Purkey, G.Schaefer, S.Schmidt, E.Seward, S.Sideris, S.Wang, I.Yen, C.Yu, T.P.Heffron. Pyridones As Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of Egfr. Acs Med.Chem.Lett. V. 7 100 2016.
ISSN: ISSN 1948-5875
PubMed: 26819674
DOI: 10.1021/ACSMEDCHEMLETT.5B00428
Page generated: Fri Jul 26 07:24:04 2024

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