Fluorine in PDB 6hho: Crystal Structure of RIP1 Kinase in Complex with GSK547

All present enzymatic activity of Crystal Structure of RIP1 Kinase in Complex with GSK547:
2.7.11.1;

The structure of Crystal Structure of RIP1 Kinase in Complex with GSK547, PDB code: 6hho was solved by J.H.Thorpe, P.A.Harris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.03 / 3.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	102.649, 130.370, 50.839, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of RIP1 Kinase in Complex with GSK547 (pdb code 6hho). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of RIP1 Kinase in Complex with GSK547, PDB code: 6hho:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of RIP1 Kinase in Complex with GSK547


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of RIP1 Kinase in Complex with GSK547 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:91.6 occ:1.00 F01 A:G4W301 0.0 91.6 1.0 C02 A:G4W301 1.3 90.4 1.0 C03 A:G4W301 2.3 90.0 1.0 C08 A:G4W301 2.3 88.9 1.0 CG2 A:ILE154 3.0 75.4 1.0 CD2 A:HIS136 3.0 87.9 1.0 NE2 A:HIS136 3.2 87.7 1.0 CD1 A:LEU129 3.3 84.5 1.0 O A:ALA155 3.5 90.9 1.0 C04 A:G4W301 3.6 89.9 1.0 C07 A:G4W301 3.6 86.7 1.0 C A:ALA155 3.7 91.0 1.0 O A:ILE154 3.8 80.7 1.0 C A:ILE154 3.8 81.0 1.0 CB A:ILE154 4.0 75.5 1.0 N A:ALA155 4.0 79.9 1.0 C06 A:G4W301 4.1 87.9 1.0 CA A:ALA155 4.2 81.3 1.0 N A:ASP156 4.2 92.4 1.0 CG A:HIS136 4.3 86.6 1.0 CD2 A:LEU129 4.4 85.5 1.0 CG A:LEU129 4.4 84.6 1.0 CB A:ASP156 4.5 97.2 1.0 CA A:ILE154 4.5 74.2 1.0 CE1 A:HIS136 4.5 87.2 1.0 F05 A:G4W301 4.7 91.1 1.0 CA A:ASP156 4.7 94.8 1.0 C09 A:G4W301 4.8 86.3 1.0 CG1 A:VAL75 4.9 87.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of RIP1 Kinase in Complex with GSK547


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of RIP1 Kinase in Complex with GSK547 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:91.1 occ:1.00 F05 A:G4W301 0.0 91.1 1.0 C04 A:G4W301 1.4 89.9 1.0 C03 A:G4W301 2.3 90.0 1.0 C06 A:G4W301 2.3 87.9 1.0 CB A:SER161 3.2 0.2 1.0 OG A:SER161 3.6 0.8 1.0 C02 A:G4W301 3.6 90.4 1.0 CG1 A:VAL134 3.6 88.8 1.0 C07 A:G4W301 3.6 86.7 1.0 SD A:MET67 3.6 0.2 1.0 CD1 A:LEU70 4.0 99.7 1.0 C08 A:G4W301 4.1 88.9 1.0 CB A:ASP156 4.2 97.2 1.0 CE A:MET67 4.3 0.9 1.0 OD2 A:ASP156 4.4 0.7 1.0 CG A:ASP156 4.4 0.1 1.0 CA A:SER161 4.6 0.7 1.0 F01 A:G4W301 4.7 91.6 1.0 CE1 A:PHE162 4.8 0.7 1.0 C09 A:G4W301 4.9 86.3 1.0 CB A:VAL134 4.9 89.4 1.0 O A:SER161 5.0 0.1 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of RIP1 Kinase in Complex with GSK547


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of RIP1 Kinase in Complex with GSK547 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:0.8 occ:1.00 F01 B:G4W301 0.0 0.8 1.0 C02 B:G4W301 1.4 0.7 1.0 C03 B:G4W301 2.3 0.7 1.0 C08 B:G4W301 2.3 1.0 1.0 CG2 B:ILE154 3.1 86.0 1.0 CD2 B:HIS136 3.1 0.9 1.0 NE2 B:HIS136 3.3 0.8 1.0 CD1 B:LEU129 3.4 98.4 1.0 O B:ALA155 3.5 98.0 1.0 C04 B:G4W301 3.6 0.9 1.0 C07 B:G4W301 3.6 0.5 1.0 C B:ALA155 3.7 97.6 1.0 O B:ILE154 3.7 87.2 1.0 C B:ILE154 3.8 88.3 1.0 N B:ALA155 3.9 87.8 1.0 CB B:ILE154 4.0 85.2 1.0 C06 B:G4W301 4.1 0.6 1.0 CA B:ALA155 4.1 89.1 1.0 CG B:HIS136 4.2 0.5 1.0 N B:ASP156 4.3 97.6 1.0 CD2 B:LEU129 4.3 99.3 1.0 CE1 B:HIS136 4.4 0.6 1.0 CG B:LEU129 4.4 98.4 1.0 CB B:ASP156 4.4 0.8 1.0 CA B:ILE154 4.5 82.8 1.0 F05 B:G4W301 4.7 0.3 1.0 CA B:ASP156 4.8 99.5 1.0 C09 B:G4W301 4.8 98.3 1.0 ND1 B:HIS136 4.9 0.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of RIP1 Kinase in Complex with GSK547


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of RIP1 Kinase in Complex with GSK547 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:0.3 occ:1.00 F05 B:G4W301 0.0 0.3 1.0 C04 B:G4W301 1.4 0.9 1.0 C03 B:G4W301 2.3 0.7 1.0 C06 B:G4W301 2.4 0.6 1.0 CB B:SER161 3.5 0.0 1.0 C02 B:G4W301 3.6 0.7 1.0 CE B:MET67 3.6 0.1 1.0 C07 B:G4W301 3.6 0.5 1.0 OG B:SER161 3.7 0.8 1.0 CG1 B:VAL134 3.9 0.8 1.0 CD1 B:LEU70 4.1 0.5 1.0 C08 B:G4W301 4.1 1.0 1.0 CB B:ASP156 4.2 0.8 1.0 SD B:MET67 4.4 0.2 1.0 CG B:ASP156 4.5 0.4 1.0 F01 B:G4W301 4.7 0.8 1.0 OD2 B:ASP156 4.8 0.5 1.0 CE1 B:PHE162 4.8 0.1 1.0 OD1 B:ASP156 4.9 0.0 1.0 C09 B:G4W301 4.9 98.3 1.0 CA B:SER161 4.9 0.7 1.0

W.Wang, J.M.Marinis, A.M.Beal, S.Savadkar, Y.Wu, M.Khan, P.S.Taunk, N.Wu, W.Su, J.Wu, A.Ahsan, E.Kurz, T.Chen, I.Yaboh, F.Li, J.Gutierrez, B.Diskin, M.Hundeyin, M.Reilly, J.D.Lich, P.A.Harris, M.K.Mahajan, J.H.Thorpe, P.Nassau, J.E.Mosley, J.Leinwand, J.A.Kochen Rossi, A.Mishra, B.Aykut, M.Glacken, A.Ochi, N.Verma, J.I.Kim, V.Vasudevaraja, D.Adeegbe, C.Almonte, E.Bagdatlioglu, D.J.Cohen, K.K.Wong, J.Bertin, G.Miller. RIP1 Kinase Drives Macrophage-Mediated Adaptive Immune Tolerance in Pancreatic Cancer. Cancer Cell V. 34 757 2018.
ISSN: ISSN 1878-3686
PubMed: 30423296
DOI: 10.1016/J.CCELL.2018.10.006