Chlorine in PDB 5xyz: The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor

All present enzymatic activity of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor:
2.7.10.2;

The structure of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor, PDB code: 5xyz was solved by Y.L.Wang, Y.Z.Sun, R.Cao, D.Liu, Y.T.Xie, L.Li, X.B.Qi, N.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.16 / 2.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.590, 53.600, 101.635, 90.00, 100.04, 90.00
R / Rfree (%)	26.5 / 32.6

The structure of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor (pdb code 5xyz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor, PDB code: 5xyz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:82.0 occ:1.00 CL7 A:GYL701 0.0 82.0 1.0 C1 A:GYL701 1.7 72.0 1.0 C6 A:GYL701 2.6 69.0 1.0 C2 A:GYL701 2.7 67.5 1.0 C8 A:GYL701 3.0 68.3 1.0 N15 A:GYL701 3.1 69.9 1.0 CG2 A:VAL416 3.3 73.7 1.0 CB A:LYS430 3.7 77.3 1.0 OG1 A:THR474 3.9 57.2 1.0 N A:LYS430 3.9 62.8 1.0 C5 A:GYL701 3.9 67.5 1.0 C A:ILE429 4.0 58.6 1.0 C17 A:GYL701 4.0 70.9 1.0 C3 A:GYL701 4.0 64.3 1.0 CG2 A:THR474 4.0 55.2 1.0 O A:ALA428 4.1 46.9 1.0 N A:ILE429 4.2 46.8 1.0 C A:ALA428 4.2 45.7 1.0 O A:ILE472 4.2 53.6 1.0 CA A:ILE429 4.3 53.9 1.0 CB A:ALA428 4.3 46.6 1.0 CA A:LYS430 4.4 69.8 1.0 O A:ILE429 4.4 56.5 1.0 C4 A:GYL701 4.5 64.4 1.0 CB A:THR474 4.6 55.7 1.0 N18 A:GYL701 4.7 69.9 1.0 CB A:VAL416 4.7 76.7 1.0 N21 A:GYL701 4.7 64.0 1.0 CD A:LYS430 4.7 92.8 1.0 CG A:LYS430 4.8 80.5 1.0 N A:THR474 4.8 57.6 1.0 CA A:ALA428 4.9 45.3 1.0 C A:ILE472 5.0 60.6 1.0

Chlorine binding site 2 out of 2 in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:70.6 occ:1.00 CL7 B:GYL701 0.0 70.6 1.0 C1 B:GYL701 1.8 69.8 1.0 C2 B:GYL701 2.7 66.0 1.0 C6 B:GYL701 2.8 65.0 1.0 C8 B:GYL701 3.0 60.3 1.0 N15 B:GYL701 3.0 61.3 1.0 OG1 B:THR474 3.4 67.6 1.0 CG2 B:VAL416 3.5 66.6 1.0 CB B:LYS430 3.5 67.6 1.0 N B:LYS430 3.6 64.2 1.0 C17 B:GYL701 3.9 59.0 1.0 CB B:ALA428 3.9 59.1 1.0 C B:ILE429 4.0 61.8 1.0 O B:ILE472 4.0 68.1 1.0 CA B:LYS430 4.0 64.7 1.0 C3 B:GYL701 4.0 63.1 1.0 C5 B:GYL701 4.1 61.1 1.0 N B:ILE429 4.1 60.8 1.0 C B:ALA428 4.1 61.2 1.0 CG2 B:THR474 4.2 60.6 1.0 O B:ALA428 4.2 58.6 1.0 CD B:LYS430 4.3 80.8 1.0 CB B:THR474 4.4 62.9 1.0 CA B:ILE429 4.4 62.0 1.0 CG B:LYS430 4.4 73.9 1.0 O B:ILE429 4.5 53.1 1.0 N18 B:GYL701 4.5 55.8 1.0 C4 B:GYL701 4.6 58.8 1.0 N21 B:GYL701 4.6 53.1 1.0 CA B:ALA428 4.6 60.2 1.0 CB B:VAL416 4.7 62.4 1.0 N B:THR474 4.9 63.0 1.0

Y.Wang, Y.Sun, R.Cao, D.Liu, Y.Xie, L.Li, X.Qi, N.Huang. In Silico Identification of A Novel Hinge-Binding Scaffold For Kinase Inhibitor Discovery. J. Med. Chem. V. 60 8552 2017.
ISSN: ISSN 1520-4804
PubMed: 28945083
DOI: 10.1021/ACS.JMEDCHEM.7B01075