Fluorine in PDB 7l5p: Crystal Structure of the Covalently Bonded Complex of Rilzabrutinib with Btk

All present enzymatic activity of Crystal Structure of the Covalently Bonded Complex of Rilzabrutinib with Btk:
2.7.10.2;

The structure of Crystal Structure of the Covalently Bonded Complex of Rilzabrutinib with Btk, PDB code: 7l5p was solved by J.M.Bradshaw, K.A.Brameld, M.Mrosek, A.Lammens, M.Blaesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.76 / 2.14
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.81, 76.684, 88.321, 90, 96.46, 90
R / Rfree (%)	22.4 / 25.8

The binding sites of Fluorine atom in the Crystal Structure of the Covalently Bonded Complex of Rilzabrutinib with Btk (pdb code 7l5p). 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 the Covalently Bonded Complex of Rilzabrutinib with Btk, PDB code: 7l5p:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Covalently Bonded Complex of Rilzabrutinib with Btk


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 Covalently Bonded Complex of Rilzabrutinib with Btk within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:27.3 occ:1.00 F1 A:R1L701 0.0 27.3 1.0 C2 A:R1L701 1.3 23.2 1.0 C3 A:R1L701 2.4 24.1 1.0 C14 A:R1L701 2.4 22.1 1.0 C15 A:R1L701 2.8 20.6 1.0 CB A:ALA428 3.1 30.6 1.0 N23 A:R1L701 3.2 19.1 1.0 C24 A:R1L701 3.2 20.0 1.0 CG1 A:VAL416 3.4 31.5 1.0 C22 A:R1L701 3.4 19.1 1.0 OG1 A:THR474 3.5 29.5 1.0 C A:ALA428 3.6 29.7 1.0 C4 A:R1L701 3.6 23.4 1.0 C13 A:R1L701 3.6 21.9 1.0 O A:ALA428 3.7 30.8 1.0 N16 A:R1L701 3.8 21.0 1.0 CA A:ALA428 4.0 28.2 1.0 N A:ILE429 4.0 30.5 1.0 C12 A:R1L701 4.1 23.0 1.0 N A:LYS430 4.1 31.0 1.0 C A:ILE429 4.3 29.8 1.0 C18 A:R1L701 4.3 20.1 1.0 CB A:LYS430 4.4 32.4 1.0 CA A:ILE429 4.6 31.6 1.0 N17 A:R1L701 4.6 19.7 1.0 N21 A:R1L701 4.6 19.6 1.0 CG2 A:THR474 4.7 27.2 1.0 CB A:VAL416 4.7 30.8 1.0 CB A:THR474 4.7 26.3 1.0 CA A:LYS430 4.7 32.4 1.0 CG2 A:VAL416 4.7 30.4 1.0 O5 A:R1L701 4.7 22.9 1.0 O A:ILE429 4.8 30.7 1.0 O A:ILE472 5.0 33.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Covalently Bonded Complex of Rilzabrutinib with Btk


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 Covalently Bonded Complex of Rilzabrutinib with Btk within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:24.0 occ:1.00 F1 B:R1L701 0.0 24.0 1.0 C2 B:R1L701 1.3 21.2 1.0 C3 B:R1L701 2.3 22.7 1.0 C14 B:R1L701 2.4 21.3 1.0 C15 B:R1L701 2.8 19.7 1.0 N23 B:R1L701 3.0 17.9 1.0 C24 B:R1L701 3.1 18.5 1.0 CB B:ALA428 3.2 24.6 1.0 C22 B:R1L701 3.3 18.4 1.0 CG1 B:VAL416 3.3 18.6 1.0 OG1 B:THR474 3.5 25.8 1.0 C4 B:R1L701 3.6 23.7 1.0 C13 B:R1L701 3.6 21.9 1.0 C B:ALA428 3.7 22.8 1.0 O B:ALA428 3.7 23.2 1.0 N16 B:R1L701 3.8 18.8 1.0 CA B:ALA428 4.0 24.1 1.0 N B:ILE429 4.1 21.9 1.0 C12 B:R1L701 4.1 23.5 1.0 C18 B:R1L701 4.2 18.2 1.0 N B:LYS430 4.3 21.7 1.0 C B:ILE429 4.3 21.8 1.0 CG2 B:VAL416 4.4 18.8 1.0 N21 B:R1L701 4.4 20.1 1.0 CB B:LYS430 4.5 22.4 1.0 CB B:VAL416 4.5 18.6 1.0 N17 B:R1L701 4.5 17.4 1.0 O B:ILE429 4.7 22.5 1.0 CA B:ILE429 4.7 22.2 1.0 CB B:THR474 4.7 24.6 1.0 O5 B:R1L701 4.7 22.7 1.0 CG2 B:THR474 4.8 25.6 1.0 CA B:LYS430 4.8 23.2 1.0

T.D.Owens, J.M.Bradshaw, K.A.Brameld, M.Mrosek, A.Lammens, M.Blaesse. N/A N/A.