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Fluorine in PDB 5jrs: Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide
Enzymatic activity of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide
All present enzymatic activity of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide:
2.7.10.2;
2.7.10.2;
Protein crystallography data
The structure of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide, PDB code: 5jrs
was solved by
J.K.Muckelbauer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 39.20 / 1.97 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 63.470, 45.480, 98.350, 90.00, 93.95, 90.00 |
| R / Rfree (%) | 20.2 / 22.6 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide
(pdb code 5jrs). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide, PDB code: 5jrs:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide, PDB code: 5jrs:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 5jrs
Go back to
Fluorine Binding Sites List in 5jrs
Fluorine binding site 1 out
of 2 in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide
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 Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 5jrs
Go back to
Fluorine Binding Sites List in 5jrs
Fluorine binding site 2 out
of 2 in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide
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 Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with 4-[2-Fluoro-3-(4-Oxo -3,4-Dihydroquinazolin-3-Yl) Phenyl]-7-(2-Hydroxypropan-2-Y L)-9H-Carbazole-1-Carboxamide within 5.0Å range:
|
Reference:
G.V.De Lucca,
Q.Shi,
Q.Liu,
D.G.Batt,
M.Beaudoin Bertrand,
R.Rampulla,
A.Mathur,
L.Discenza,
C.D'arienzo,
J.Dai,
M.Obermeier,
R.Vickery,
Y.Zhang,
Z.Yang,
P.Marathe,
A.J.Tebben,
J.K.Muckelbauer,
C.J.Chang,
H.Zhang,
K.Gillooly,
T.Taylor,
M.A.Pattoli,
S.Skala,
D.W.Kukral,
K.W.Mcintyre,
L.Salter-Cid,
A.Fura,
J.R.Burke,
J.C.Barrish,
P.H.Carter,
J.A.Tino.
Small Molecule Reversible Inhibitors of Bruton'S Tyrosine Kinase (Btk): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-Yl)-4-[2-Methyl-3-(4-Oxo-3, 4-Dihydroquinazolin-3-Yl)Phenyl]-9H-Carbazole-1-Carboxamide (Bms-935177). J.Med.Chem. V. 59 7915 2016.
ISSN: ISSN 0022-2623
PubMed: 27531604
DOI: 10.1021/ACS.JMEDCHEM.6B00722
Page generated: Sun Dec 13 12:25:40 2020
ISSN: ISSN 0022-2623
PubMed: 27531604
DOI: 10.1021/ACS.JMEDCHEM.6B00722
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