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Fluorine in PDB 5ug9: Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide
Enzymatic activity of Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide
All present enzymatic activity of Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide:
2.7.10.1;
2.7.10.1;
Protein crystallography data
The structure of Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide, PDB code: 5ug9
was solved by
K.S.Gajiwala,
R.A.Ferre,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 59.45 / 1.33 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 34.959, 69.894, 113.019, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 19.8 / 20.5 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide
(pdb code 5ug9). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide, PDB code: 5ug9:
In total only one binding site of Fluorine was determined in the Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide, PDB code: 5ug9:
Fluorine binding site 1 out of 1 in 5ug9
Go back to
Fluorine Binding Sites List in 5ug9
Fluorine binding site 1 out
of 1 in the Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide
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 Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-(Propan-2-Yl)-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide within 5.0Å range:
|
Reference:
S.Planken,
D.C.Behenna,
S.K.Nair,
T.O.Johnson,
A.Nagata,
C.Almaden,
S.Bailey,
T.E.Ballard,
L.Bernier,
H.Cheng,
S.Cho-Schultz,
D.Dalvie,
J.G.Deal,
D.M.Dinh,
M.P.Edwards,
R.A.Ferre,
K.S.Gajiwala,
M.Hemkens,
R.S.Kania,
J.C.Kath,
J.Matthews,
B.W.Murray,
S.Niessen,
S.T.Orr,
M.Pairish,
N.W.Sach,
H.Shen,
M.Shi,
J.Solowiej,
K.Tran,
E.Tseng,
P.Vicini,
Y.Wang,
S.L.Weinrich,
R.Zhou,
M.Zientek,
L.Liu,
Y.Luo,
S.Xin,
C.Zhang,
J.Lafontaine.
Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-Methoxy-1-Methyl-1H-Pyrazol-4-Y L)Amino)-9-Methyl-9H-Purin-2-Yl)Pyrrolidine-3-Yl)Acrylamide (Pf-06747775) Through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic Egfr Mutants with Selectivity Over Wild-Type Egfr. J. Med. Chem. V. 60 3002 2017.
ISSN: ISSN 1520-4804
PubMed: 28287730
DOI: 10.1021/ACS.JMEDCHEM.6B01894
Page generated: Thu Aug 1 15:40:10 2024
ISSN: ISSN 1520-4804
PubMed: 28287730
DOI: 10.1021/ACS.JMEDCHEM.6B01894
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