Bromine in PDB 8fd9: Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib

All present enzymatic activity of Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib:
2.7.10.2;

The structure of Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib, PDB code: 8fd9 was solved by D.Y.Lin, A.H.Andreotti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.74 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.921, 50.31, 123.483, 90, 90, 90
R / Rfree (%)	18.7 / 22.8

The binding sites of Bromine atom in the Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib (pdb code 8fd9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib, PDB code: 8fd9:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Br802 b:14.6 occ:1.00 H A:TYR598 3.2 17.0 1.0 HA A:TYR598 3.2 15.4 1.0 HD2 A:PRO617 3.5 24.0 1.0 O A:HOH940 3.5 19.0 1.0 O A:HOH1058 3.5 14.5 1.0 HD3 A:PRO617 3.5 24.0 1.0 HD23 A:LEU616 3.6 21.5 1.0 O A:HOH1147 3.6 35.8 1.0 HE1 A:PHE601 3.7 28.3 1.0 HG3 A:PRO617 3.8 29.3 1.0 CD A:PRO617 3.8 20.0 1.0 N A:TYR598 3.9 14.1 1.0 HD22 A:LEU616 3.9 21.5 1.0 CA A:TYR598 4.0 12.8 1.0 H A:GLU599 4.1 15.2 1.0 CD2 A:LEU616 4.2 17.9 1.0 HD1 A:TYR598 4.2 25.9 1.0 HZ2 A:TRP588 4.2 19.4 1.0 CG A:PRO617 4.2 24.4 1.0 CE1 A:PHE601 4.3 23.6 1.0 HG2 A:PRO617 4.4 29.3 1.0 HD21 A:LEU616 4.5 21.5 1.0 CD1 A:TYR598 4.6 21.6 1.0 HA A:LEU616 4.6 18.5 1.0 HH2 A:TRP588 4.7 17.4 1.0 CZ2 A:TRP588 4.7 16.1 1.0 N A:GLU599 4.7 12.7 1.0 HZ2 A:LYS595 4.7 21.7 1.0 HD1 A:PHE601 4.7 23.1 1.0 HA A:PRO597 4.8 13.2 1.0 C A:TYR598 4.8 14.0 1.0 CD1 A:PHE601 4.9 19.2 1.0 CH2 A:TRP588 5.0 14.5 1.0 CG A:TYR598 5.0 13.2 1.0

Bromine binding site 2 out of 4 in the Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Br803 b:41.8 occ:1.00 HZ1 A:LYS573 2.6 50.2 1.0 HB2 A:GLU567 3.3 21.5 1.0 HG3 A:LYS573 3.4 29.8 1.0 NZ A:LYS573 3.4 41.8 1.0 HZ2 A:LYS573 3.6 50.2 1.0 HZ3 A:LYS573 3.7 50.2 1.0 HB3 A:GLU567 3.8 21.5 1.0 HG3 A:GLU567 3.9 18.4 1.0 CB A:GLU567 4.0 17.9 1.0 O A:HOH1123 4.0 31.6 1.0 HB2 A:LYS573 4.1 20.8 1.0 HD2 A:TYR571 4.1 26.3 1.0 HB3 A:LYS573 4.1 20.8 1.0 CG A:LYS573 4.2 24.8 1.0 CB A:LYS573 4.4 17.3 1.0 HE2 A:LYS573 4.4 40.0 1.0 CE A:LYS573 4.5 33.3 1.0 CG A:GLU567 4.5 15.3 1.0 O A:HOH1105 4.6 35.1 1.0 CD2 A:TYR571 4.8 21.9 1.0 HG2 A:LYS573 4.9 29.8 1.0 CD A:LYS573 5.0 32.8 1.0

Bromine binding site 3 out of 4 in the Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Br804 b:55.1 occ:1.00 HG2 A:GLN494 2.5 42.9 1.0 O A:HOH1111 2.7 18.6 1.0 HB3 A:GLN494 3.2 28.1 1.0 CG A:GLN494 3.3 35.8 1.0 HE22 A:GLN496 3.5 53.0 1.0 HG3 A:GLN494 3.6 42.9 1.0 CB A:GLN494 3.7 23.4 1.0 O A:HOH930 4.0 19.4 1.0 NE2 A:GLN496 4.1 44.1 1.0 HB2 A:GLN494 4.1 28.1 1.0 OE1 A:GLN496 4.3 29.9 1.0 CD A:GLN494 4.5 40.8 1.0 CD A:GLN496 4.5 42.8 1.0 HE21 A:GLN496 4.7 53.0 1.0

Bromine binding site 4 out of 4 in the Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Br805 b:56.0 occ:1.00 HB3 A:PHE404 3.3 32.5 1.0 HG2 A:GLU407 3.3 17.8 1.0 OE2 A:GLU407 3.4 34.8 1.0 HD3 A:LYS417 3.4 33.6 1.0 HB2 A:PHE404 3.8 32.5 1.0 N A:LYS406 3.8 18.5 1.0 H A:LYS406 3.9 22.2 1.0 HZ2 A:LYS417 3.9 27.0 1.0 CB A:PHE404 3.9 27.0 1.0 CD A:GLU407 3.9 20.4 1.0 C A:PHE404 3.9 24.1 1.0 O A:PHE404 4.0 24.3 1.0 C A:LEU405 4.0 19.4 1.0 HA A:LYS406 4.0 21.3 1.0 CG A:GLU407 4.1 14.9 1.0 N A:LEU405 4.1 21.1 1.0 C A:LYS406 4.1 15.8 1.0 N A:GLU407 4.2 18.3 1.0 H A:GLU407 4.2 22.0 1.0 CA A:LYS406 4.2 17.7 1.0 HB3 A:LYS417 4.3 21.9 1.0 CD A:LYS417 4.3 28.0 1.0 H A:LEU405 4.4 25.3 1.0 O A:LEU405 4.5 20.6 1.0 CA A:LEU405 4.5 21.6 1.0 HZ1 A:LYS417 4.5 27.0 1.0 HA A:LEU405 4.5 26.0 1.0 O A:LYS406 4.5 15.5 1.0 CA A:PHE404 4.5 21.6 1.0 NZ A:LYS417 4.6 22.5 1.0 HG2 A:LYS417 4.6 18.8 1.0 HG3 A:GLU407 4.6 17.8 1.0 HA A:GLU407 4.7 16.1 1.0 HA A:PHE404 4.8 25.9 1.0 HD2 A:LYS417 4.8 33.6 1.0 CA A:GLU407 4.9 13.4 1.0 OE1 A:GLU407 4.9 24.2 1.0 CG A:LYS417 4.9 15.7 1.0

D.Y.Lin, A.H.Andreotti. Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib To Be Published.