Atomistry » Bromine » PDB 8d95-8gew » 8fd9
Atomistry »
  Bromine »
    PDB 8d95-8gew »
      8fd9 »

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

Enzymatic activity of 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;

Protein crystallography data

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

Bromine Binding Sites:

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 8fd9

Go back to Bromine Binding Sites List in 8fd9
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 8fd9

Go back to Bromine Binding Sites List in 8fd9
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 8fd9

Go back to Bromine Binding Sites List in 8fd9
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 8fd9

Go back to Bromine Binding Sites List in 8fd9
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

Reference:

D.Y.Lin, A.H.Andreotti. Structure of Btk Kinase Domain with the Second-Generation Inhibitor Acalabrutinib To Be Published.
Page generated: Thu Jul 11 05:08:46 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy