Fluorine »
PDB 5he2-5hti »
5hg9 »
Fluorine in PDB 5hg9: Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One
Enzymatic activity of Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One
All present enzymatic activity of Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One:
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-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One, PDB code: 5hg9
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) | 24.80 / 2.15 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 35.205, 69.879, 113.554, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 28.7 / 26.3 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One
(pdb code 5hg9). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One, PDB code: 5hg9:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One, PDB code: 5hg9:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 5hg9
Go back to
Fluorine Binding Sites List in 5hg9
Fluorine binding site 1 out
of 3 in the Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 5hg9
Go back to
Fluorine Binding Sites List in 5hg9
Fluorine binding site 2 out
of 3 in the Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 5hg9
Go back to
Fluorine Binding Sites List in 5hg9
Fluorine binding site 3 out
of 3 in the Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Egfr (L858R, T790M, V948R) in Complex with 1-[(3R,4R)-3-[({2-[(1- Methyl-1H-Pyrazol-4-Yl)Amino]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl}Oxy) Methyl]-4-(Trifluoromethyl)Pyrrolidin-1-Yl]Prop-2-En-1-One 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: Thu Aug 1 09:50:14 2024
ISSN: ISSN 0022-2623
PubMed: 26756222
DOI: 10.1021/ACS.JMEDCHEM.5B01633
Last articles
Zn in 9JPJZn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
