Chlorine in PDB 5mjb: Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor

All present enzymatic activity of Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor:
2.7.10.1;

The structure of Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor, PDB code: 5mjb was solved by A.Kung, M.Schimpl, Y.-C.Chen, R.C.Overman, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.84 / 2.23
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	102.200, 102.200, 157.550, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 21.4

The binding sites of Chlorine atom in the Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor (pdb code 5mjb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor, PDB code: 5mjb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:43.2 occ:1.00 CL1 A:7O3901 0.0 43.2 1.0 C15 A:7O3901 1.7 40.6 1.0 C14 A:7O3901 2.7 39.7 1.0 C10 A:7O3901 2.7 41.9 1.0 N3 A:7O3901 3.0 40.8 1.0 OG1 A:THR697 3.4 40.6 1.0 C9 A:7O3901 3.4 41.6 1.0 N2 A:7O3901 3.5 40.1 1.0 N A:LYS651 3.6 39.9 1.0 CB A:ALA649 3.7 34.2 1.0 C A:ALA649 3.7 37.6 1.0 CG1 A:VAL633 3.8 47.2 1.0 O A:ALA649 3.8 36.4 1.0 CG A:LYS651 3.9 50.9 1.0 N A:ILE650 3.9 37.2 1.0 C13 A:7O3901 4.0 39.6 1.0 C A:ILE650 4.0 42.2 1.0 C11 A:7O3901 4.0 41.1 1.0 CB A:LYS651 4.0 43.6 1.0 O A:ILE695 4.1 40.5 1.0 CA A:LYS651 4.2 40.9 1.0 CA A:ILE650 4.2 37.5 1.0 CG2 A:THR697 4.3 41.2 1.0 CA A:ALA649 4.3 34.9 1.0 CB A:THR697 4.4 42.2 1.0 C2 A:7O3901 4.4 46.1 1.0 C12 A:7O3901 4.5 41.7 1.0 C8 A:7O3901 4.5 40.6 1.0 O A:ILE650 4.7 41.6 1.0 CD A:LYS651 4.7 51.1 1.0 N A:THR697 4.8 32.8 1.0 CG2 A:VAL633 4.8 49.0 1.0 CB A:VAL633 4.9 49.3 1.0 CE A:LYS651 4.9 58.4 1.0

Chlorine binding site 2 out of 2 in the Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Kinase Domain of Human EPHB1, G703C Mutant, Covalently Bound to A Quinazoline-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:53.0 occ:1.00 CL1 B:7O3901 0.0 53.0 1.0 C15 B:7O3901 1.7 47.1 1.0 C14 B:7O3901 2.7 44.9 1.0 C10 B:7O3901 2.7 45.0 1.0 N3 B:7O3901 3.0 41.5 1.0 C9 B:7O3901 3.4 46.8 1.0 OG1 B:THR697 3.4 46.4 1.0 N2 B:7O3901 3.5 47.8 1.0 CB B:ALA649 3.6 49.4 1.0 CG1 B:VAL633 3.8 63.6 1.0 N B:LYS651 3.8 61.4 1.0 C B:ALA649 3.8 55.3 1.0 CG B:LYS651 3.9 64.4 1.0 O B:ALA649 3.9 54.0 1.0 C13 B:7O3901 4.0 45.1 1.0 C11 B:7O3901 4.0 46.2 1.0 N B:ILE650 4.0 56.6 1.0 CB B:LYS651 4.1 61.7 1.0 C B:ILE650 4.2 63.9 1.0 O B:ILE695 4.3 58.2 1.0 CG2 B:THR697 4.3 48.4 1.0 CA B:ALA649 4.4 50.1 1.0 CA B:LYS651 4.4 61.9 1.0 CA B:ILE650 4.4 57.0 1.0 CB B:THR697 4.4 49.2 1.0 C2 B:7O3901 4.5 50.3 1.0 C8 B:7O3901 4.5 49.1 1.0 C12 B:7O3901 4.5 45.8 1.0 CD B:LYS651 4.6 65.5 1.0 CE B:LYS651 4.8 67.2 1.0 O B:ILE650 4.8 65.4 1.0 N B:THR697 4.9 45.4 1.0 CG2 B:VAL633 4.9 64.9 1.0 CB B:VAL633 5.0 65.9 1.0

A.Kung, M.Schimpl, A.Ekanayake, Y.C.Chen, R.Overman, C.Zhang. A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases. Acs Chem. Biol. V. 12 1499 2017.
ISSN: ESSN 1554-8937
PubMed: 28459525
DOI: 10.1021/ACSCHEMBIO.6B01083