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Fluorine in PDB 5w0l: Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One)Enzymatic activity of Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One)
All present enzymatic activity of Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One):
2.3.1.48; Protein crystallography data
The structure of Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One), PDB code: 5w0l
was solved by
J.M.Murray,
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 Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One)
(pdb code 5w0l). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One), PDB code: 5w0l: Jump to Fluorine binding site number: 1; 2; 3; 4; Fluorine binding site 1 out of 4 in 5w0lGo back to Fluorine Binding Sites List in 5w0l
Fluorine binding site 1 out
of 4 in the Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One)
Mono view Stereo pair view
Fluorine binding site 2 out of 4 in 5w0lGo back to Fluorine Binding Sites List in 5w0l
Fluorine binding site 2 out
of 4 in the Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One)
Mono view Stereo pair view
Fluorine binding site 3 out of 4 in 5w0lGo back to Fluorine Binding Sites List in 5w0l
Fluorine binding site 3 out
of 4 in the Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One)
Mono view Stereo pair view
Fluorine binding site 4 out of 4 in 5w0lGo back to Fluorine Binding Sites List in 5w0l
Fluorine binding site 4 out
of 4 in the Crebbp Bromodomain in Complex with CPD10 (1-(3-(7-(Difluoromethyl)-6- (1-Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-1- (Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3- C]Pyridin-5-Yl)Ethan-1-One)
Mono view Stereo pair view
Reference:
F.A.Romero,
J.Murray,
K.W.Lai,
V.Tsui,
B.K.Albrecht,
L.An,
M.H.Beresini,
G.De Leon Boenig,
S.M.Bronner,
E.W.Chan,
K.X.Chen,
Z.Chen,
E.F.Choo,
K.Clagg,
K.Clark,
T.D.Crawford,
P.Cyr,
D.De Almeida Nagata,
K.E.Gascoigne,
J.L.Grogan,
G.Hatzivassiliou,
W.Huang,
T.L.Hunsaker,
S.Kaufman,
S.G.Koenig,
R.Li,
Y.Li,
X.Liang,
J.Liao,
W.Liu,
J.Ly,
J.Maher,
C.Masui,
M.Merchant,
Y.Ran,
A.M.Taylor,
J.Wai,
F.Wang,
X.Wei,
D.Yu,
B.Y.Zhu,
X.Zhu,
S.Magnuson.
Gne-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (Cbp). J. Med. Chem. V. 60 9162 2017.
Page generated: Sun Dec 13 12:41:14 2020
ISSN: ISSN 1520-4804 PubMed: 28892380 DOI: 10.1021/ACS.JMEDCHEM.7B00796 |
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