Sodium in PDB 6tfp: Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor

All present enzymatic activity of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor:
2.7.10.2;

The structure of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor, PDB code: 6tfp was solved by C.Scheufler, A.Hinniger, S.Gutmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.62 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	206.820, 86.480, 160.650, 90.00, 129.84, 90.00
R / Rfree (%)	18.6 / 20.4

The structure of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

10 atoms

The binding sites of Sodium atom in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor (pdb code 6tfp). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor, PDB code: 6tfp:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na701 b:37.9 occ:1.00 O A:HOH937 2.3 33.0 1.0 O D:HOH880 2.3 36.0 1.0 O A:HOH878 2.4 35.5 1.0 O A:HOH895 2.4 32.8 1.0 O A:HOH978 2.5 42.1 1.0 O A:HIS620 2.6 33.9 1.0 C A:HIS620 3.6 35.2 1.0 O C:HOH828 3.9 45.6 1.0 CA A:HIS620 4.0 34.0 1.0 ND1 A:HIS620 4.0 43.1 1.0 NH2 A:ARG618 4.1 42.2 1.0 OH D:TYR631 4.2 36.8 1.0 O D:HOH811 4.3 32.2 1.0 O A:ALA622 4.3 35.2 1.0 O D:HOH962 4.4 42.4 1.0 CE1 A:HIS620 4.5 43.0 1.0 O A:PRO619 4.6 34.1 1.0 O D:HOH967 4.6 57.3 1.0 CG A:HIS620 4.6 40.7 1.0 NE A:ARG618 4.6 40.5 1.0 O D:GLY613 4.7 40.8 1.0 CZ A:ARG618 4.8 49.9 1.0 N A:LEU621 4.8 34.6 1.0 CB A:HIS620 4.8 35.8 1.0

Sodium binding site 2 out of 2 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Na701 b:48.4 occ:1.00 O C:HOH852 2.4 37.2 1.0 O C:HIS620 2.5 49.5 1.0 O C:HOH833 2.5 49.7 1.0 O C:HOH830 2.6 40.8 1.0 O C:HOH876 2.7 52.3 1.0 C C:HIS620 3.5 49.9 1.0 CA C:HIS620 4.0 45.3 1.0 NH2 C:ARG618 4.1 56.4 1.0 ND1 C:HIS620 4.1 56.1 1.0 O C:ALA622 4.2 48.7 1.0 O C:PRO619 4.6 47.4 1.0 NE C:ARG618 4.6 49.0 1.0 CE1 C:HIS620 4.7 58.0 1.0 CG C:HIS620 4.7 53.2 1.0 N C:LEU621 4.7 47.6 1.0 CZ C:ARG618 4.7 61.0 1.0 CB C:HIS620 4.9 47.2 1.0

D.Angst, F.Gessier, P.Janser, A.Vulpetti, R.Walchli, C.Beerli, A.Littlewood-Evans, J.Dawson, B.Nuesslein-Hildesheim, G.Wieczorek, S.Gutmann, C.Scheufler, A.Hinniger, A.G.Zimmerlin, E.G.Funhoff, R.Pulz, B.Cenni. Discovery of LOU064 (Remibrutinib), A Potent and Highly Selective Covalent Inhibitor of Bruton'S Tyrosine Kinase. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32083858
DOI: 10.1021/ACS.JMEDCHEM.9B01916