Fluorine in PDB 7xmk: Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923

All present enzymatic activity of Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923:
2.7.11.1;

The structure of Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923, PDB code: 7xmk was solved by L.Zhang, Y.Wang, Y.Li, S.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.42 / 2.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.885, 100.904, 127.594, 90, 90, 90
R / Rfree (%)	22.4 / 25.9

The structure of Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923 also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923 (pdb code 7xmk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923, PDB code: 7xmk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923


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 Human RIPK1 Kinase Domain in Complex with Compound SKLB923 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:30.0 occ:1.00 F13 A:GO4302 0.0 30.0 1.0 C12 A:GO4302 1.3 30.0 1.0 C11 A:GO4302 2.3 30.0 1.0 C14 A:GO4302 2.3 30.0 1.0 H111 A:GO4302 2.5 30.0 1.0 H141 A:GO4302 2.5 30.0 1.0 CG2 A:ILE154 3.3 25.6 1.0 CD1 A:LEU129 3.5 27.0 1.0 O A:ILE154 3.5 19.4 1.0 C10 A:GO4302 3.5 30.0 1.0 C15 A:GO4302 3.6 30.0 1.0 CD2 A:HIS136 3.6 26.0 1.0 C A:ILE154 3.8 21.2 1.0 O A:ALA155 3.9 21.0 1.0 CB A:ILE154 4.0 27.9 1.0 C A:ALA155 4.0 24.8 1.0 NE2 A:HIS136 4.0 27.6 1.0 C16 A:GO4302 4.0 30.0 1.0 N A:ALA155 4.0 21.6 1.0 CA A:ALA155 4.2 27.9 1.0 CD2 A:LEU129 4.2 19.2 1.0 H151 A:GO4302 4.3 30.0 1.0 CG1 A:VAL75 4.3 20.6 1.0 CG A:LEU129 4.4 30.6 1.0 CA A:ILE154 4.5 20.4 1.0 N A:ASP156 4.5 22.9 1.0 H081 A:GO4302 4.7 30.0 1.0 CB A:ASP156 4.7 25.6 1.0 C8 A:GO4302 4.8 30.0 1.0 CG A:HIS136 4.9 26.5 1.0 H161 A:GO4302 4.9 30.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human RIPK1 Kinase Domain in Complex with Compound SKLB923


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 Human RIPK1 Kinase Domain in Complex with Compound SKLB923 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:30.0 occ:1.00 F13 B:GO4302 0.0 30.0 1.0 C12 B:GO4302 1.3 30.0 1.0 C11 B:GO4302 2.3 30.0 1.0 C14 B:GO4302 2.3 30.0 1.0 H111 B:GO4302 2.5 30.0 1.0 H141 B:GO4302 2.5 30.0 1.0 CG2 B:ILE154 3.2 19.1 1.0 O B:ILE154 3.4 17.4 1.0 C10 B:GO4302 3.5 30.0 1.0 C15 B:GO4302 3.6 30.0 1.0 C B:ILE154 3.6 21.7 1.0 CD2 B:HIS136 3.7 26.7 1.0 CD1 B:LEU129 3.7 26.3 1.0 O B:ALA155 3.8 26.4 1.0 C B:ALA155 3.9 24.1 1.0 N B:ALA155 3.9 20.6 1.0 CG1 B:VAL75 3.9 21.3 1.0 NE2 B:HIS136 4.0 29.8 1.0 CB B:ILE154 4.0 22.5 1.0 C16 B:GO4302 4.0 30.0 1.0 CA B:ALA155 4.0 24.6 1.0 CD2 B:LEU129 4.1 25.2 1.0 H151 B:GO4302 4.3 30.0 1.0 N B:ASP156 4.4 28.8 1.0 CA B:ILE154 4.5 20.7 1.0 CG B:LEU129 4.6 29.8 1.0 CB B:ASP156 4.6 31.0 1.0 H081 B:GO4302 4.6 30.0 1.0 C8 B:GO4302 4.7 30.0 1.0 H161 B:GO4302 4.9 30.0 1.0 CG B:HIS136 5.0 27.4 1.0 CB B:VAL75 5.0 26.4 1.0 CG2 B:VAL75 5.0 17.4 1.0

L.Zhang, Y.Li, C.Tian, S.Yang. Design and Synthesis of Potent and Highly Selective Inhibitors For the Protein Kinase RIPK1 To Be Published.