Fluorine in PDB 9ix2: Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632

All present enzymatic activity of Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632:
2.7.11.1;

The structure of Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632, PDB code: 9ix2 was solved by H.Xie, H.X.Su, M.J.Li, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.89 / 2.39
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	146.771, 54.87, 102.724, 90, 130.78, 90
R / Rfree (%)	22.8 / 27.6

The binding sites of Fluorine atom in the Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632 (pdb code 9ix2). 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 the Mouse RIP3 Kinase Domain in Complexed with Tak-632, PDB code: 9ix2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632


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 the Mouse RIP3 Kinase Domain in Complexed with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:49.1 occ:1.00 F35 A:1SU401 0.0 49.1 1.0 C18 A:1SU401 1.4 50.2 1.0 C15 A:1SU401 2.3 48.8 1.0 C8 A:1SU401 2.4 45.0 1.0 N30 A:1SU401 2.7 50.5 1.0 CB A:LEU93 3.3 48.7 1.0 CD1 A:LEU93 3.4 61.9 1.0 SD A:MET65 3.6 61.0 1.0 C10 A:1SU401 3.6 48.5 1.0 C7 A:1SU401 3.6 43.1 1.0 CG2 A:THR95 3.6 33.1 1.0 CE A:MET65 3.9 41.4 1.0 CG A:LEU93 3.9 50.3 1.0 C22 A:1SU401 4.0 54.5 1.0 C16 A:1SU401 4.1 42.7 1.0 CD A:LYS51 4.2 54.9 1.0 C A:LEU93 4.4 45.4 1.0 O A:LEU93 4.5 47.4 1.0 CD1 A:LEU76 4.5 39.6 1.0 CA A:LEU93 4.5 40.9 1.0 CB A:LYS51 4.6 40.5 1.0 C26 A:1SU401 4.7 47.0 1.0 CD2 A:LEU93 4.8 52.8 1.0 O33 A:1SU401 4.9 49.2 1.0 CB A:THR95 4.9 33.1 1.0 N A:VAL94 5.0 37.9 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632


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 the Mouse RIP3 Kinase Domain in Complexed with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:57.3 occ:1.00 F36 A:1SU401 0.0 57.3 1.0 C27 A:1SU401 1.3 58.6 1.0 F37 A:1SU401 2.1 65.1 1.0 F38 A:1SU401 2.1 57.5 1.0 C13 A:1SU401 2.4 56.0 1.0 C4 A:1SU401 3.1 47.1 1.0 C9 A:1SU401 3.3 52.4 1.0 CD2 A:LEU139 3.9 47.8 1.0 CD1 A:LEU68 4.0 47.1 1.0 CG A:LEU139 4.2 47.5 1.0 CD1 A:LEU132 4.2 39.5 1.0 CD2 A:LEU132 4.3 38.2 1.0 C2 A:1SU401 4.4 46.9 1.0 C12 A:1SU401 4.5 59.1 1.0 CD2 A:HIS141 4.5 37.0 1.0 CD1 A:LEU139 4.9 58.0 1.0 CG A:LEU132 4.9 37.3 1.0 C3 A:1SU401 4.9 58.2 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632


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 the Mouse RIP3 Kinase Domain in Complexed with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:65.1 occ:1.00 F37 A:1SU401 0.0 65.1 1.0 C27 A:1SU401 1.3 58.6 1.0 F38 A:1SU401 2.1 57.5 1.0 F36 A:1SU401 2.1 57.3 1.0 C13 A:1SU401 2.4 56.0 1.0 C9 A:1SU401 2.7 52.4 1.0 CD2 A:HIS141 3.3 37.0 1.0 NE2 A:HIS141 3.5 40.9 1.0 C4 A:1SU401 3.6 47.1 1.0 CB A:ASP161 3.6 56.6 1.0 CG A:HIS141 4.0 46.5 1.0 O A:ALA160 4.1 43.3 1.0 C12 A:1SU401 4.1 59.1 1.0 CE1 A:HIS141 4.2 46.2 1.0 C A:ALA160 4.2 45.3 1.0 OD2 A:ASP161 4.3 70.0 1.0 CG A:ASP161 4.3 62.6 1.0 ND1 A:HIS141 4.4 46.1 1.0 N A:ASP161 4.5 51.7 1.0 CA A:ASP161 4.6 49.8 1.0 CA A:HIS141 4.7 31.0 1.0 C2 A:1SU401 4.7 46.9 1.0 O A:HIS141 4.8 39.6 1.0 CB A:HIS141 4.8 32.7 1.0 CA A:ALA160 4.8 47.9 1.0 C3 A:1SU401 4.9 58.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Mouse RIP3 Kinase Domain in Complexed with Tak-632


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 the Mouse RIP3 Kinase Domain in Complexed with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:57.5 occ:1.00 F38 A:1SU401 0.0 57.5 1.0 C27 A:1SU401 1.3 58.6 1.0 F37 A:1SU401 2.1 65.1 1.0 F36 A:1SU401 2.1 57.3 1.0 C13 A:1SU401 2.4 56.0 1.0 C4 A:1SU401 2.8 47.1 1.0 CD2 A:HIS141 3.2 37.0 1.0 C9 A:1SU401 3.5 52.4 1.0 CD1 A:LEU132 3.6 39.5 1.0 NE2 A:HIS141 3.7 40.9 1.0 CB A:LEU159 4.1 36.8 1.0 C2 A:1SU401 4.2 46.9 1.0 C A:LEU159 4.3 38.5 1.0 O A:LEU159 4.3 34.9 1.0 CG A:HIS141 4.3 46.5 1.0 N A:ALA160 4.4 41.7 1.0 O A:ALA160 4.4 43.3 1.0 CD2 A:LEU132 4.5 38.2 1.0 CA A:ALA160 4.5 47.9 1.0 C A:ALA160 4.5 45.3 1.0 CG A:LEU132 4.6 37.3 1.0 CG1 A:VAL73 4.6 42.9 1.0 C12 A:1SU401 4.7 59.1 1.0 CE1 A:HIS141 4.8 46.2 1.0 CA A:LEU159 4.8 34.1 1.0 C3 A:1SU401 4.9 58.2 1.0

H.Xie, H.X.Su, M.J.Li, Y.C.Xu. Structure-Based Design of Potent and Selective Inhibitors Targeting RIPK3 For Eliminating on-Target Toxicity in Vitro Nat Commun 2025.
ISSN: ESSN 2041-1723