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Fluorine in PDB 3kwf: Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One
Enzymatic activity of Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One
All present enzymatic activity of Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One:
3.4.14.5;
3.4.14.5;
Protein crystallography data
The structure of Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One, PDB code: 3kwf
was solved by
M.Hennig,
M.Stihle,
R.Thoma,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 15.00 / 2.40 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 65.626, 69.541, 423.039, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 20 / 24.6 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One
(pdb code 3kwf). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One, PDB code: 3kwf:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One, PDB code: 3kwf:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 3kwf
Go back to
Fluorine Binding Sites List in 3kwf
Fluorine binding site 1 out
of 2 in the Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One
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 Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 3kwf
Go back to
Fluorine Binding Sites List in 3kwf
Fluorine binding site 2 out
of 2 in the Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One
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 Human Dpp-IV with Carmegliptin (S)-1-((2S,3S,11BS)-2-Amino- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1- A]Isoquinolin-3-Yl)-4-Fluoromethyl-Pyrrolidin-2-One within 5.0Å range:
|
Reference:
P.Mattei,
M.Boehringer,
P.Di Giorgio,
H.Fischer,
M.Hennig,
J.Huwyler,
B.Kocer,
B.Kuhn,
B.M.Loeffler,
A.Macdonald,
R.Narquizian,
E.Rauber,
E.Sebokova,
U.Sprecher.
Discovery of Carmegliptin: A Potent and Long-Acting Dipeptidyl Peptidase IV Inhibitor For the Treatment of Type 2 Diabetes. Bioorg.Med.Chem.Lett. V. 20 1109 2010.
ISSN: ISSN 0960-894X
PubMed: 20031405
DOI: 10.1016/J.BMCL.2009.12.024
Page generated: Wed Jul 31 20:18:33 2024
ISSN: ISSN 0960-894X
PubMed: 20031405
DOI: 10.1016/J.BMCL.2009.12.024
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