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Chlorine in PDB 5hg7: Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988)
Enzymatic activity of Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988)
All present enzymatic activity of Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988):
2.7.10.1;
2.7.10.1;
Protein crystallography data
The structure of Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988), PDB code: 5hg7
was solved by
K.S.Gajiwala,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 59.49 / 1.85 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 35.110, 70.000, 112.880, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 21.6 / 24.7 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988)
(pdb code 5hg7). 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 (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988), PDB code: 5hg7:
In total only one binding site of Chlorine was determined in the Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988), PDB code: 5hg7:
Chlorine binding site 1 out of 1 in 5hg7
Go back to
Chlorine Binding Sites List in 5hg7
Chlorine binding site 1 out
of 1 in the Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Egfr (L858R, T790M, V948R) in Complex with 1-{(3R,4R)-3-[5-Chloro-2- (1-Methyl-1H-Pyrazol-4-Ylamino)-7H-Pyrrolo[2,3-D]Pyrimidin-4- Yloxymethyl]-4-Methoxy-Pyrrolidin-1-Yl}Propenone (Pf-06459988) within 5.0Å range:
|
Reference:
H.Cheng,
S.K.Nair,
B.W.Murray,
C.Almaden,
S.Bailey,
S.Baxi,
D.Behenna,
S.Cho-Schultz,
D.Dalvie,
D.M.Dinh,
M.P.Edwards,
J.L.Feng,
R.A.Ferre,
K.S.Gajiwala,
M.D.Hemkens,
A.Jackson-Fisher,
M.Jalaie,
T.O.Johnson,
R.S.Kania,
S.Kephart,
J.Lafontaine,
B.Lunney,
K.K.Liu,
Z.Liu,
J.Matthews,
A.Nagata,
S.Niessen,
M.A.Ornelas,
S.T.Orr,
M.Pairish,
S.Planken,
S.Ren,
D.Richter,
K.Ryan,
N.Sach,
H.Shen,
T.Smeal,
J.Solowiej,
S.Sutton,
K.Tran,
E.Tseng,
W.Vernier,
M.Walls,
S.Wang,
S.L.Weinrich,
S.Xin,
H.Xu,
M.J.Yin,
M.Zientek,
R.Zhou,
J.C.Kath.
Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-Methyl-1H-Pyrazol-4-Yl) Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-Methoxypyrrolidin-1-Yl}Prop-2-En-1-One (Pf-06459988), A Potent, Wt Sparing, Irreversible Inhibitor of T790M-Containing Egfr Mutants. J.Med.Chem. V. 59 2005 2016.
ISSN: ISSN 0022-2623
PubMed: 26756222
DOI: 10.1021/ACS.JMEDCHEM.5B01633
Page generated: Fri Jul 26 08:49:28 2024
ISSN: ISSN 0022-2623
PubMed: 26756222
DOI: 10.1021/ACS.JMEDCHEM.5B01633
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