Fluorine in PDB 6rln: Crystal Structure of RIP1 Kinase in Complex with GSK3145095

All present enzymatic activity of Crystal Structure of RIP1 Kinase in Complex with GSK3145095:
2.7.11.1;

The structure of Crystal Structure of RIP1 Kinase in Complex with GSK3145095, PDB code: 6rln 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 / 2.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	101.840, 130.790, 48.830, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.2

The binding sites of Fluorine atom in the Crystal Structure of RIP1 Kinase in Complex with GSK3145095 (pdb code 6rln). 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 GSK3145095, PDB code: 6rln:
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 GSK3145095


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 GSK3145095 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:92.0 occ:1.00 F01 A:K8K301 0.0 92.0 1.0 C02 A:K8K301 1.3 91.5 1.0 C14 A:K8K301 2.3 92.5 1.0 C03 A:K8K301 2.3 89.4 1.0 CG2 A:VAL31 3.4 0.1 1.0 C04 A:K8K301 3.6 90.6 1.0 C13 A:K8K301 3.6 92.8 1.0 CG1 A:VAL31 3.8 0.9 1.0 CD2 A:LEU157 4.0 78.0 1.0 C06 A:K8K301 4.1 91.6 1.0 CB A:VAL31 4.2 0.8 1.0 CB A:LEU157 4.4 72.2 1.0 CD1 A:LEU157 4.5 75.2 1.0 CG A:LEU157 4.5 75.9 1.0 CD A:LYS45 4.6 0.5 1.0 CB A:LYS45 4.6 0.3 1.0 F05 A:K8K301 4.7 91.8 1.0 C12 A:K8K301 4.8 92.8 1.0 CG A:LYS45 4.9 0.6 1.0 O A:LEU157 5.0 79.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of RIP1 Kinase in Complex with GSK3145095


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 GSK3145095 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:91.8 occ:1.00 F05 A:K8K301 0.0 91.8 1.0 C04 A:K8K301 1.4 90.6 1.0 C03 A:K8K301 2.3 89.4 1.0 C06 A:K8K301 2.4 91.6 1.0 N07 A:K8K301 2.7 91.2 1.0 CG A:MET92 3.3 84.0 1.0 N A:MET44 3.4 0.5 1.0 C A:ILE43 3.5 0.8 1.0 C02 A:K8K301 3.6 91.5 1.0 CA A:MET44 3.6 0.9 1.0 O A:ILE43 3.6 0.1 1.0 C A:MET44 3.6 0.4 1.0 C13 A:K8K301 3.6 92.8 1.0 CB A:ILE43 3.7 0.1 1.0 SD A:MET92 3.7 87.6 1.0 N A:LYS45 3.8 1.0 1.0 C08 A:K8K301 3.8 90.7 1.0 O A:LEU90 4.0 82.0 1.0 CG2 A:ILE43 4.0 1.0 1.0 C14 A:K8K301 4.1 92.5 1.0 O A:MET44 4.2 0.3 1.0 CA A:ILE43 4.2 0.2 1.0 CB A:LYS45 4.4 0.3 1.0 O09 A:K8K301 4.5 90.5 1.0 C10 A:K8K301 4.6 89.3 1.0 CA A:LYS45 4.6 0.2 1.0 F01 A:K8K301 4.7 92.0 1.0 CE A:MET92 4.7 84.7 1.0 N A:MET92 4.7 79.6 1.0 CB A:MET92 4.8 81.4 1.0 CG1 A:ILE43 4.8 0.1 1.0 CG1 A:VAL31 4.9 0.9 1.0 C12 A:K8K301 4.9 92.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of RIP1 Kinase in Complex with GSK3145095


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 GSK3145095 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:78.3 occ:1.00 F01 B:K8K301 0.0 78.3 1.0 C02 B:K8K301 1.3 76.4 1.0 C14 B:K8K301 2.3 78.5 1.0 C03 B:K8K301 2.3 75.5 1.0 CG2 B:VAL31 3.3 0.9 1.0 C04 B:K8K301 3.6 77.2 1.0 C13 B:K8K301 3.6 79.4 1.0 C06 B:K8K301 4.1 80.9 1.0 CB B:LEU157 4.1 65.3 1.0 CG1 B:VAL31 4.1 0.2 1.0 CB B:VAL31 4.2 0.5 1.0 CD2 B:LEU157 4.4 71.6 1.0 CD B:LYS45 4.4 0.1 1.0 O B:LEU157 4.4 69.1 1.0 CB B:LYS45 4.5 93.4 1.0 CD1 B:LEU157 4.5 68.8 1.0 CG B:LEU157 4.5 69.4 1.0 F05 B:K8K301 4.7 75.2 1.0 NZ B:LYS45 4.7 99.1 1.0 CG B:LYS45 4.7 0.1 1.0 CA B:LEU157 4.8 65.7 1.0 C12 B:K8K301 4.8 78.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of RIP1 Kinase in Complex with GSK3145095


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 GSK3145095 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:75.2 occ:1.00 F05 B:K8K301 0.0 75.2 1.0 C04 B:K8K301 1.4 77.2 1.0 C03 B:K8K301 2.3 75.5 1.0 C06 B:K8K301 2.4 80.9 1.0 N07 B:K8K301 2.7 83.2 1.0 CG B:MET92 3.3 87.0 1.0 SD B:MET92 3.4 91.8 1.0 CG1 B:ILE43 3.4 96.5 1.0 C02 B:K8K301 3.6 76.4 1.0 C13 B:K8K301 3.7 79.4 1.0 C B:ILE43 3.7 95.2 1.0 N B:MET44 3.7 91.3 1.0 O B:ILE43 3.8 94.4 1.0 CA B:MET44 3.8 92.2 1.0 C08 B:K8K301 3.8 85.3 1.0 CG2 B:ILE43 3.8 96.3 1.0 N B:LYS45 4.0 92.2 1.0 C B:MET44 4.0 96.1 1.0 CE B:MET92 4.0 89.2 1.0 CB B:ILE43 4.0 96.3 1.0 C14 B:K8K301 4.1 78.5 1.0 CD1 B:ILE43 4.5 0.0 1.0 CA B:ILE43 4.5 93.6 1.0 O09 B:K8K301 4.5 86.4 1.0 CG1 B:VAL31 4.5 0.2 1.0 C10 B:K8K301 4.6 83.3 1.0 O B:LEU90 4.6 80.0 1.0 CB B:MET92 4.6 83.4 1.0 F01 B:K8K301 4.7 78.3 1.0 O B:MET44 4.7 97.3 1.0 CB B:LYS45 4.7 93.4 1.0 N B:MET92 4.8 81.1 1.0 CA B:LYS45 4.9 93.5 1.0 C12 B:K8K301 4.9 78.2 1.0

P.A.Harris, J.M.Marinis, J.D.Lich, S.B.Berger, A.Chirala, J.A.Cox, P.M.Eidam, J.N.Finger, P.J.Gough, J.U.Jeong, J.Kang, V.Kasparcova, L.K.Leister, M.K.Mahajan, G.Miller, R.Nagilla, M.T.Ouellette, M.A.Reilly, A.R.Rendina, E.J.Rivera, H.H.Sun, J.H.Thorpe, R.D.Totoritis, W.Wang, D.Wu, D.Zhang, J.Bertin, R.W.Marquis. Identification of A RIP1 Kinase Inhibitor Clinical Candidate (GSK3145095) For the Treatment of Pancreatic Cancer. Acs Med.Chem.Lett. V. 10 857 2019.
ISSN: ISSN 1948-5875
PubMed: 31223438
DOI: 10.1021/ACSMEDCHEMLETT.9B00108