Chlorine »
PDB 6fbb-6fkd »
6fiq »
Chlorine in PDB 6fiq: DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%
Enzymatic activity of DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%
All present enzymatic activity of DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%:
2.7.10.1;
2.7.10.1;
Protein crystallography data
The structure of DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%, PDB code: 6fiq
was solved by
M.Stihle,
H.Richter,
J.Benz,
B.Kuhn,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 46.23 / 1.79 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 59.934, 71.668, 72.644, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 19.9 / 23.8 |
Other elements in 6fiq:
The structure of DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8% also contains other interesting chemical elements:
| Fluorine | (F) | 3 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%
(pdb code 6fiq). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%, PDB code: 6fiq:
In total only one binding site of Chlorine was determined in the DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%, PDB code: 6fiq:
Chlorine binding site 1 out of 1 in 6fiq
Go back to
Chlorine Binding Sites List in 6fiq
Chlorine binding site 1 out
of 1 in the DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8%
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of DDR1, 1-(1H-Indazole-5-Carbonyl)-5'-Methoxy-1'-[2-Oxo-2-[(2S)-2- (Trifluoromethyl)Pyrrolidin-1-Yl]Ethyl]Spiro[Piperidine-4,3'- Pyrrolo[3,2-B]Pyridine]-2'-One, 1.790A, P212121, Rfree=23.8% within 5.0Å range:
|
Reference:
H.Richter,
A.L.Satz,
M.Bedoucha,
B.Buettelmann,
A.C.Petersen,
A.Harmeier,
R.Hermosilla,
R.Hochstrasser,
D.Burger,
B.Gsell,
R.Gasser,
S.Huber,
M.N.Hug,
B.Kocer,
B.Kuhn,
M.Ritter,
M.G.Rudolph,
F.Weibel,
J.Molina-David,
J.J.Kim,
J.V.Santos,
M.Stihle,
G.J.Georges,
R.D.Bonfil,
R.Fridman,
S.Uhles,
S.Moll,
C.Faul,
A.Fornoni,
M.Prunotto.
Dna-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in A Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. V. 14 37 2019.
ISSN: ESSN 1554-8937
PubMed: 30452219
DOI: 10.1021/ACSCHEMBIO.8B00866
Page generated: Sat Jul 27 23:16:40 2024
ISSN: ESSN 1554-8937
PubMed: 30452219
DOI: 10.1021/ACSCHEMBIO.8B00866
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