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Chlorine 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:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine binding site 1 out of 1 in 4li5

Go back to Chlorine Binding Sites List in 4li5
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1101

b:51.0
occ:1.00
 CL1 A:1WY1101 0.0 51.0 1.0
C5 A:1WY1101 1.7 48.8 1.0
C6 A:1WY1101 2.6 47.3 1.0
C3 A:1WY1101 2.7 46.0 1.0
C23 A:1WY1101 3.0 47.0 1.0
C22 A:1WY1101 3.1 45.3 1.0
OG1 A:THR790 3.5 47.1 1.0
CB A:ALA743 3.8 46.6 1.0
N4 A:1WY1101 3.9 40.9 1.0
N1 A:1WY1101 3.9 41.9 1.0
CD1 A:LEU844 4.0 44.4 1.0
OG1 A:THR854 4.2 48.0 1.0
N25 A:1WY1101 4.3 49.2 1.0
C2 A:1WY1101 4.4 43.3 1.0
C24 A:1WY1101 4.5 45.2 1.0
CG1 A:VAL726 4.7 51.9 1.0
CB A:THR790 4.7 45.4 1.0
O A:GLN791 4.9 47.4 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: Sun Jul 21 18:58:35 2024

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