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Sodium in PDB 4li5: Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide

Enzymatic activity of Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide

All present enzymatic activity of Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide:
2.7.10.1;

Protein crystallography data

The structure of Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide, PDB code: 4li5 was solved by J.E.Debreczeni, G.B.Seiffert, R.Kiefersauer, M.Augustin, S.Nagel, R.Ward, M.Anderton, S.Ashton, P.Bethel, M.Box, S.Butterworth, N.Colclough, C.Chroley, C.Chuaqui, D.Cross, C.Eberlein, R.Finlay, G.Hill, M.Grist, T.Klinowska, C.Lane, S.Martin, J.Orme, P.Smith, F.Wang, M.Waring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 102.60 / 2.64
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 144.892, 144.892, 144.892, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 20.3

Other elements in 4li5:

The structure of Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide (pdb code 4li5). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide, PDB code: 4li5:

Sodium binding site 1 out of 1 in 4li5

Go back to Sodium Binding Sites List in 4li5
Sodium binding site 1 out of 1 in the Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Egfr-K in Complex with N-[3-[[5-Chloro-4-(1H-Indol-3-Yl)Pyrimidin-2- Yl]Amino]-4-Methoxy-Phenyl] Prop-2-Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na1102

b:80.2
occ:1.00
 O A:GLU967 3.3 43.7 1.0
CA A:GLU967 3.8 43.9 1.0
CB A:LYS970 3.9 49.4 1.0
C A:GLU967 4.0 43.4 1.0
CD A:LYS970 4.0 62.1 1.0
CB A:GLU967 4.1 46.0 1.0
CG A:MET971 4.1 43.6 1.0
CG A:GLU967 4.2 51.3 1.0
CE A:MET971 4.2 51.6 1.0
CG A:LYS970 4.6 57.3 1.0
N A:MET971 4.7 45.2 1.0
SD A:MET971 4.8 49.2 1.0

Reference:

R.A.Ward, M.J.Anderton, S.Ashton, P.A.Bethel, M.Box, S.Butterworth, N.Colclough, C.G.Chorley, C.Chuaqui, D.A.Cross, L.A.Dakin, J.E.Debreczeni, C.Eberlein, M.R.Finlay, G.B.Hill, M.Grist, T.C.Klinowska, C.Lane, S.Martin, J.P.Orme, P.Smith, F.Wang, M.J.Waring. Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (Egfr). J.Med.Chem. V. 56 7025 2013.
ISSN: ISSN 0022-2623
PubMed: 23930994
DOI: 10.1021/JM400822Z
Page generated: Mon Oct 7 16:47:57 2024

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