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Fluorine in PDB 5j7b: The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex

Enzymatic activity of The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex

All present enzymatic activity of The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex:
2.7.10.2; 2.7.11.1;

Protein crystallography data

The structure of The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex, PDB code: 5j7b was solved by M.A.Convery, L.N.Casillas, P.A.Haile, B.J.Votta, A.S.Lakdawala, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.53
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 132.381, 132.381, 107.280, 90.00, 90.00, 120.00
R / Rfree (%) 18 / 23.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex (pdb code 5j7b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex, PDB code: 5j7b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5j7b

Go back to Fluorine Binding Sites List in 5j7b
Fluorine binding site 1 out of 2 in the The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:69.8
occ:1.00
 F24 A:6GD401 0.0 69.8 1.0
C23 A:6GD401 1.4 61.9 1.0
C22 A:6GD401 2.3 57.7 1.0
C25 A:6GD401 2.3 59.9 1.0
O A:ILE93 3.2 64.7 1.0
OG1 A:THR95 3.4 57.4 1.0
CG2 A:THR95 3.4 52.4 1.0
O A:ALA45 3.4 74.1 1.0
N A:LYS47 3.6 63.8 1.0
C26 A:6GD401 3.6 50.9 1.0
C21 A:6GD401 3.6 53.7 1.0
CB A:LYS47 3.7 73.2 1.0
C A:ILE93 3.7 70.8 1.0
C A:ALA45 3.8 68.5 1.0
N A:THR95 3.9 55.6 1.0
C A:VAL46 3.9 67.2 1.0
CB A:THR95 3.9 56.6 1.0
CA A:VAL46 4.0 63.9 1.0
C20 A:6GD401 4.1 54.4 1.0
N A:VAL46 4.1 63.5 1.0
CG2 A:ILE93 4.1 76.5 1.0
CB A:ILE93 4.2 75.9 1.0
CA A:VAL94 4.2 58.9 1.0
N A:VAL94 4.2 61.8 1.0
CA A:LYS47 4.2 71.1 1.0
C A:VAL94 4.3 63.8 1.0
CB A:ALA45 4.4 58.6 1.0
CA A:THR95 4.6 57.2 1.0
CA A:ILE93 4.6 71.7 1.0
O A:VAL46 4.7 69.7 1.0
CA A:ALA45 4.7 60.4 1.0
CG A:LYS47 4.9 73.1 1.0
C17 A:6GD401 4.9 49.4 1.0
CD A:LYS47 5.0 80.9 1.0

Fluorine binding site 2 out of 2 in 5j7b

Go back to Fluorine Binding Sites List in 5j7b
Fluorine binding site 2 out of 2 in the The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Identification and Pharmacological Characterization of 6-(Tert- Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl)Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase, GSK583 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:57.2
occ:1.00
 F24 B:6GD401 0.0 57.2 1.0
C23 B:6GD401 1.4 57.6 1.0
C22 B:6GD401 2.4 58.4 1.0
C25 B:6GD401 2.4 53.1 1.0
O B:ILE93 3.1 50.0 1.0
N B:LYS47 3.4 51.3 1.0
CG2 B:THR95 3.4 47.4 1.0
O B:ALA45 3.4 51.1 1.0
OG1 B:THR95 3.5 43.4 1.0
CB B:LYS47 3.6 61.2 1.0
C26 B:6GD401 3.6 52.1 1.0
C21 B:6GD401 3.6 53.9 1.0
C B:ILE93 3.7 56.2 1.0
N B:THR95 3.8 47.8 1.0
C B:ALA45 3.9 49.1 1.0
C B:VAL46 3.9 56.9 1.0
CA B:VAL46 4.0 58.5 1.0
CB B:THR95 4.0 46.0 1.0
CA B:LYS47 4.1 59.7 1.0
N B:VAL46 4.1 54.4 1.0
C20 B:6GD401 4.1 54.1 1.0
CA B:VAL94 4.2 50.0 1.0
C B:VAL94 4.2 52.0 1.0
N B:VAL94 4.3 54.6 1.0
CB B:ILE93 4.3 61.2 1.0
CG2 B:ILE93 4.4 56.6 1.0
CB B:ALA45 4.5 48.7 1.0
CA B:THR95 4.5 49.6 1.0
CA B:ILE93 4.6 60.6 1.0
O B:VAL46 4.8 51.7 1.0
CA B:ALA45 4.8 49.5 1.0
CG B:LYS47 4.8 69.5 1.0
CD B:LYS47 4.9 78.4 1.0
C17 B:6GD401 5.0 51.0 1.0

Reference:

P.A.Haile, B.J.Votta, R.W.Marquis, M.J.Bury, J.F.Mehlmann, R.Singhaus, A.K.Charnley, A.S.Lakdawala, M.A.Convery, D.B.Lipshutz, B.M.Desai, B.Swift, C.A.Capriotti, S.B.Berger, M.K.Mahajan, M.A.Reilly, E.J.Rivera, H.H.Sun, R.Nagilla, A.M.Beal, J.N.Finger, M.N.Cook, B.W.King, M.T.Ouellette, R.D.Totoritis, M.Pierdomenico, A.Negroni, L.Stronati, S.Cucchiara, B.Ziokowski, A.Vossenkamper, T.T.Macdonald, P.J.Gough, J.Bertin, L.N.Casillas. The Identification and Pharmacological Characterization of 6-(Tert-Butylsulfonyl)-N-(5-Fluoro-1H-Indazol-3-Yl) Quinolin-4-Amine (GSK583), A Highly Potent and Selective Inhibitor of RIP2 Kinase. J.Med.Chem. V. 59 4867 2016.
ISSN: ISSN 0022-2623
PubMed: 27109867
DOI: 10.1021/ACS.JMEDCHEM.6B00211
Page generated: Thu Aug 1 10:26:00 2024

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