Fluorine »
PDB 5j8u-5jwc »
5jrs »
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: Tue Jul 15 04:32:15 2025
ISSN: ISSN 0022-2623
PubMed: 27531604
DOI: 10.1021/ACS.JMEDCHEM.6B00722
Last articles
Na in 5L4MNa in 5L13
Na in 5L4J
Na in 5L4I
Na in 5L3I
Na in 5L4F
Na in 5L3H
Na in 5L3G
Na in 5L38
Na in 5L3E
