Fluorine in PDB 5ar8: RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide

All present enzymatic activity of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide:
2.7.10.2; 2.7.11.1;

The structure of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide, PDB code: 5ar8 was solved by A.K.Charnley, M.A.Convery, A.Lakdawala Shah, E.Jones, P.Hardwicke, A.Bridges, B.J.Votta, P.J.Gough, R.W.Marquis, J.Bertin, L.Casillas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.68 / 2.79
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	132.371, 132.371, 107.424, 90.00, 90.00, 120.00
R / Rfree (%)	20.31 / 23.27

The binding sites of Fluorine atom in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide (pdb code 5ar8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide, PDB code: 5ar8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1311 b:95.9 occ:1.00 F33 A:XYW1311 0.0 95.9 1.0 C32 A:XYW1311 1.3 94.5 1.0 C34 A:XYW1311 2.3 93.7 1.0 C31 A:XYW1311 2.4 90.8 1.0 O29 A:XYW1311 2.6 86.0 1.0 S28 A:XYW1311 3.0 84.6 1.0 CG2 A:ILE93 3.3 93.4 1.0 C37 A:XYW1311 3.6 90.7 1.0 C35 A:XYW1311 3.6 91.5 1.0 CD1 A:LEU70 3.7 0.8 1.0 C25 A:XYW1311 3.8 67.7 1.0 CB A:ILE93 3.9 92.3 1.0 O30 A:XYW1311 4.1 83.6 1.0 C36 A:XYW1311 4.1 89.9 1.0 N27 A:XYW1311 4.1 76.2 1.0 CD1 A:ILE93 4.1 0.3 1.0 CG1 A:ILE93 4.3 92.6 1.0 C26 A:XYW1311 4.4 69.6 1.0 CG2 A:THR95 4.5 65.5 1.0 F38 A:XYW1311 4.7 92.0 1.0 C24 A:XYW1311 4.9 63.3 1.0 CG A:LEU70 5.0 0.6 1.0 CD1 A:ILE81 5.0 92.2 1.0

Fluorine binding site 2 out of 4 in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1311 b:92.0 occ:1.00 F38 A:XYW1311 0.0 92.0 1.0 C37 A:XYW1311 1.3 90.7 1.0 C31 A:XYW1311 2.3 90.8 1.0 C36 A:XYW1311 2.3 89.9 1.0 O30 A:XYW1311 2.9 83.6 1.0 S28 A:XYW1311 3.0 84.6 1.0 CE2 A:PHE165 3.1 85.0 1.0 CA A:ALA163 3.2 61.8 1.0 N27 A:XYW1311 3.2 76.2 1.0 C32 A:XYW1311 3.6 94.5 1.0 C35 A:XYW1311 3.6 91.5 1.0 N A:ASP164 3.6 68.1 1.0 CD2 A:PHE165 3.6 82.2 1.0 CB A:ALA163 3.7 62.1 1.0 C A:ALA163 3.8 69.4 1.0 O A:ILE162 3.9 59.4 1.0 CZ A:PHE165 4.0 82.4 1.0 CB A:LEU79 4.0 55.8 1.0 C34 A:XYW1311 4.1 93.7 1.0 C26 A:XYW1311 4.2 69.6 1.0 N A:ALA163 4.3 61.8 1.0 CD2 A:LEU79 4.4 61.1 1.0 O29 A:XYW1311 4.4 86.0 1.0 C A:ILE162 4.5 61.9 1.0 O A:LEU79 4.7 64.1 1.0 F33 A:XYW1311 4.7 95.9 1.0 C25 A:XYW1311 4.7 67.7 1.0 CG A:LEU79 4.8 59.6 1.0 N A:LEU79 4.8 55.8 1.0 CG A:PHE165 4.8 78.7 1.0 CA A:ASP164 4.8 67.5 1.0 CA A:LEU79 4.9 56.0 1.0 CD1 A:LEU70 5.0 0.8 1.0 N A:PHE165 5.0 63.1 1.0 O A:ALA163 5.0 69.0 1.0

Fluorine binding site 3 out of 4 in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F1311 b:93.0 occ:1.00 F33 B:XYW1311 0.0 93.0 1.0 C32 B:XYW1311 1.3 93.4 1.0 C34 B:XYW1311 2.3 94.9 1.0 C31 B:XYW1311 2.4 89.6 1.0 O29 B:XYW1311 2.6 84.5 1.0 S28 B:XYW1311 3.0 82.7 1.0 CG2 B:ILE93 3.2 83.8 1.0 CD1 B:ILE93 3.5 95.4 1.0 C35 B:XYW1311 3.6 94.3 1.0 C37 B:XYW1311 3.6 91.4 1.0 CD1 B:LEU70 3.7 0.8 1.0 CB B:ILE93 3.9 84.2 1.0 C25 B:XYW1311 4.0 57.1 1.0 O30 B:XYW1311 4.0 83.2 1.0 CG1 B:ILE93 4.1 84.8 1.0 C36 B:XYW1311 4.1 93.5 1.0 N27 B:XYW1311 4.2 73.5 1.0 C26 B:XYW1311 4.6 62.8 1.0 CD1 B:ILE81 4.6 77.8 1.0 F38 B:XYW1311 4.7 91.7 1.0 CG2 B:THR95 4.8 60.0 1.0 CG B:LEU70 5.0 0.4 1.0

Fluorine binding site 4 out of 4 in the RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of RIP2 Kinase Catalytic Domain (1 - 310) Complex with Biphenylsulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F1311 b:91.7 occ:1.00 F38 B:XYW1311 0.0 91.7 1.0 C37 B:XYW1311 1.3 91.4 1.0 C31 B:XYW1311 2.3 89.6 1.0 C36 B:XYW1311 2.3 93.5 1.0 S28 B:XYW1311 3.0 82.7 1.0 N27 B:XYW1311 3.0 73.5 1.0 O30 B:XYW1311 3.0 83.2 1.0 CE1 B:PHE165 3.2 83.2 1.0 CA B:ALA163 3.2 64.2 1.0 CD1 B:PHE165 3.3 83.2 1.0 N B:ASP164 3.5 73.5 1.0 C32 B:XYW1311 3.6 93.4 1.0 C35 B:XYW1311 3.6 94.3 1.0 C B:ALA163 3.7 73.6 1.0 CB B:ALA163 3.8 64.5 1.0 C26 B:XYW1311 4.0 62.8 1.0 O B:ILE162 4.0 59.6 1.0 C34 B:XYW1311 4.1 94.9 1.0 CB B:LEU79 4.3 58.1 1.0 O29 B:XYW1311 4.4 84.5 1.0 N B:ALA163 4.4 62.4 1.0 CZ B:PHE165 4.5 81.6 1.0 CD2 B:LEU79 4.5 59.3 1.0 C25 B:XYW1311 4.6 57.1 1.0 CA B:ASP164 4.6 74.2 1.0 C B:ILE162 4.6 61.8 1.0 CG B:PHE165 4.7 80.4 1.0 N B:PHE165 4.7 76.9 1.0 F33 B:XYW1311 4.7 93.0 1.0 O B:LEU79 4.7 62.5 1.0 O B:ALA163 4.8 73.0 1.0 C39 B:XYW1311 4.8 57.6 1.0 CD1 B:LEU70 4.9 0.8 1.0 CG B:LEU79 4.9 60.1 1.0

A.K.Charnley, M.A.Convery, A.Lakdawala Shah, E.Jones, P.Hardwicke, A.Bridges, M.Ouellette, R.Totoritis, B.Schwartz, B.W.King, D.D.Wisnoski, J.Kang, P.M.Eidam, B.J.Votta, P.J.Gough, R.W.Marquis, J.Bertin, L.Casillas. Crystal Structures of Human RIP2 Kinase Catalytic Domain Complexed with Atp-Competitive Inhibitors: Foundations For Understanding Inhibitor Selectivity. Bioorg.Med.Chem. V. 23 7000 2015.
ISSN: ISSN 0968-0896
PubMed: 26455654
DOI: 10.1016/J.BMC.2015.09.038