Fluorine in PDB 7xhy: Crystal Structure of Mertk Kinase Domain with BMS794833

All present enzymatic activity of Crystal Structure of Mertk Kinase Domain with BMS794833:
2.7.10.1;

The structure of Crystal Structure of Mertk Kinase Domain with BMS794833, PDB code: 7xhy was solved by J.H.Kim, B.I.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.71 / 2.16
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.127, 92.533, 71.435, 90, 90, 90
R / Rfree (%)	20.8 / 25.2

The structure of Crystal Structure of Mertk Kinase Domain with BMS794833 also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Fluorine atom in the Crystal Structure of Mertk Kinase Domain with BMS794833 (pdb code 7xhy). 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 Mertk Kinase Domain with BMS794833, PDB code: 7xhy:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Mertk Kinase Domain with BMS794833


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 Mertk Kinase Domain with BMS794833 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:37.8 occ:1.00 F31 A:E0X901 0.0 37.8 1.0 C28 A:E0X901 1.3 34.9 1.0 C29 A:E0X901 2.3 34.1 1.0 C27 A:E0X901 2.4 34.4 1.0 CD1 A:LEU714 3.1 35.2 1.0 CD2 A:HIS721 3.4 35.9 1.0 C26 A:E0X901 3.6 32.2 1.0 C30 A:E0X901 3.6 36.1 1.0 CG1 A:VAL739 3.7 37.9 1.0 NE2 A:HIS721 3.9 35.1 1.0 CE2 A:PHE719 3.9 42.6 1.0 C24 A:E0X901 4.1 33.1 1.0 CE A:MET641 4.1 37.0 1.0 O A:VAL739 4.3 32.9 1.0 CG A:LEU714 4.3 36.2 1.0 CG A:HIS721 4.3 38.4 1.0 CB A:VAL739 4.4 33.3 1.0 C A:VAL739 4.4 31.4 1.0 CD2 A:LEU714 4.4 38.3 1.0 N A:ALA740 4.6 31.3 1.0 O A:ALA740 4.6 32.6 1.0 CD2 A:PHE719 4.6 41.6 1.0 CZ A:PHE719 4.7 39.8 1.0 CA A:ALA740 4.7 32.7 1.0 C A:ALA740 4.7 31.1 1.0 CG1 A:VAL649 4.8 30.6 1.0 CE1 A:HIS721 5.0 34.5 1.0 SD A:MET641 5.0 44.7 1.0 CB A:HIS721 5.0 36.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Mertk Kinase Domain with BMS794833


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 Mertk Kinase Domain with BMS794833 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:36.3 occ:1.00 F33 A:E0X901 0.0 36.3 1.0 C15 A:E0X901 1.4 38.0 1.0 C10 A:E0X901 2.4 37.5 1.0 C14 A:E0X901 2.4 40.6 1.0 O09 A:E0X901 2.7 35.5 1.0 CG1 A:VAL601 3.4 35.9 1.0 CB A:LYS619 3.5 42.1 1.0 C04 A:E0X901 3.6 34.6 1.0 CG2 A:VAL601 3.6 42.6 1.0 C13 A:E0X901 3.6 38.7 1.0 C11 A:E0X901 3.6 34.6 1.0 CD1 A:LEU671 4.0 35.0 1.0 C05 A:E0X901 4.0 34.4 1.0 CB A:VAL601 4.1 47.0 1.0 C12 A:E0X901 4.1 37.7 1.0 CG A:LYS619 4.2 43.5 1.0 CB A:ALA617 4.3 39.0 1.0 N A:LYS619 4.3 43.4 1.0 CA A:LYS619 4.3 44.4 1.0 C A:VAL618 4.5 44.0 1.0 CD A:LYS619 4.5 45.6 1.0 CE2 A:PHE742 4.6 34.5 1.0 O A:VAL618 4.6 43.8 1.0 C03 A:E0X901 4.6 39.3 1.0 CD2 A:PHE742 4.7 36.0 1.0 O32 A:E0X901 4.8 39.0 1.0 N A:VAL618 4.8 34.6 1.0 C A:ALA617 4.8 35.0 1.0 N16 A:E0X901 4.9 35.6 1.0 CA A:VAL601 4.9 44.7 1.0

S.H.Bae, J.H.Kim, T.H.Park, K.Lee, B.I.Lee, H.Jang. BMS794833 Inhibits Macrophage Efferocytosis By Directly Binding to Mertk and Inhibiting Its Activity. Exp.Mol.Med. V. 54 1450 2022.
ISSN: ISSN 1226-3613
PubMed: 36056187
DOI: 10.1038/S12276-022-00840-X