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Atomistry » Fluorine » PDB 5sry-5tbm » 5t18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 5sry-5tbm » 5t18 » |
Fluorine in PDB 5t18: Crystal Structure of Bruton Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-CarboxamideEnzymatic activity of Crystal Structure of Bruton Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-Carboxamide
All present enzymatic activity of Crystal Structure of Bruton Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-Carboxamide:
2.7.10.2; Protein crystallography data
The structure of Crystal Structure of Bruton Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-Carboxamide, PDB code: 5t18
was solved by
J.K.Muckelbauer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Bruton Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-Carboxamide
(pdb code 5t18). 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 Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-Carboxamide, PDB code: 5t18: Jump to Fluorine binding site number: 1; 2; Fluorine binding site 1 out of 2 in 5t18Go back to![]() ![]()
Fluorine binding site 1 out
of 2 in the Crystal Structure of Bruton Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-Carboxamide
![]() Mono view ![]() Stereo pair view
Fluorine binding site 2 out of 2 in 5t18Go back to![]() ![]()
Fluorine binding site 2 out
of 2 in the Crystal Structure of Bruton Agammabulinemia Tyrosine Kinase Complexed with Bms-986142 Aka (2S)-6-Fluoro-5-[3-(8-Fluoro-1-Methyl-2,4-Dioxo- 1,2,3,4-Tetrahydroquinazolin-3-Yl)-2-Methylphenyl]-2-(2- Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1H-Carbazole-8-Carboxamide
![]() Mono view ![]() Stereo pair view
Reference:
S.H.Watterson,
G.V.De Lucca,
Q.Shi,
C.M.Langevine,
Q.Liu,
D.G.Batt,
M.Beaudoin Bertrand,
H.Gong,
J.Dai,
S.Yip,
P.Li,
D.Sun,
D.R.Wu,
C.Wang,
Y.Zhang,
S.C.Traeger,
M.A.Pattoli,
S.Skala,
L.Cheng,
M.T.Obermeier,
R.Vickery,
L.N.Discenza,
C.J.D'arienzo,
Y.Zhang,
E.Heimrich,
K.M.Gillooly,
T.L.Taylor,
C.Pulicicchio,
K.W.Mcintyre,
M.A.Galella,
A.J.Tebben,
J.K.Muckelbauer,
C.Chang,
R.Rampulla,
A.Mathur,
L.Salter-Cid,
J.C.Barrish,
P.H.Carter,
A.Fura,
J.R.Burke,
J.A.Tino.
Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-Fluoro-1-Methyl-2,4-Dioxo-1, 2-Dihydroquinazolin-3(4H)-Yl)-2-Methylphenyl)-2-(S) -(2-Hydroxypropan-2-Yl)-2,3,4, 9-Tetrahydro-1H-Carbazole-8-Carboxamide (Bms-986142): A Reversible Inhibitor of Bruton'S Tyrosine Kinase (Btk) Conformationally Constrained By Two Locked Atropisomers. J. Med. Chem. V. 59 9173 2016.
Page generated: Tue Jul 15 07:45:53 2025
ISSN: ISSN 1520-4804 PubMed: 27583770 DOI: 10.1021/ACS.JMEDCHEM.6B01088 |
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