Atomistry » Bromine » PDB 7zsr-8c7x » 8ba2
Atomistry »
  Bromine »
    PDB 7zsr-8c7x »
      8ba2 »

Bromine in PDB 8ba2: Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1

Enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1

All present enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1, PDB code: 8ba2 was solved by T.Haikarainen, O.Silvennoinen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.35 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.249, 56.761, 114.743, 90, 90, 90
R / Rfree (%) 17.7 / 20.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1 (pdb code 8ba2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1, PDB code: 8ba2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 8ba2

Go back to Bromine Binding Sites List in 8ba2
Bromine binding site 1 out of 2 in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br907

b:32.0
occ:0.53
BR25 A:Q9X907 0.0 32.0 0.5
H221 A:Q9X907 1.4 24.9 0.5
C23 A:Q9X907 1.9 10.7 0.5
C22 A:Q9X907 2.1 20.8 0.5
C23 A:Q9X907 2.6 13.4 0.5
BR25 A:Q9X907 2.6 40.6 0.5
C22 A:Q9X907 2.9 17.2 0.5
HB3 A:LEU551 3.0 24.8 1.0
O A:HOH1251 3.0 51.5 1.0
H221 A:Q9X907 3.1 20.7 0.5
S24 A:Q9X907 3.1 19.6 0.5
O A:LEU551 3.3 27.8 1.0
C21 A:Q9X907 3.5 13.2 0.5
O A:HOH1145 3.8 47.2 1.0
CB A:LEU551 3.9 20.7 1.0
H211 A:Q9X907 3.9 15.9 0.5
C A:LEU551 3.9 23.4 1.0
O A:HOH1201 3.9 37.7 1.0
H071 A:Q9X907 4.0 26.0 0.5
H031 A:Q9X907 4.0 26.1 0.5
O A:HOH1070 4.0 26.8 1.0
C21 A:Q9X907 4.0 18.4 0.5
HA3 A:GLY552 4.1 33.9 1.0
HB2 A:LEU551 4.1 24.8 1.0
HD13 A:LEU551 4.2 23.6 1.0
S24 A:Q9X907 4.2 23.9 0.5
C20 A:Q9X907 4.2 18.0 0.5
C20 A:Q9X907 4.4 18.0 0.5
CA A:LEU551 4.4 18.9 1.0
HD22 A:LEU551 4.5 28.8 1.0
N A:GLY552 4.6 23.2 1.0
O A:HOH1218 4.6 41.2 1.0
HA A:LEU551 4.6 22.6 1.0
CA A:GLY552 4.8 28.2 1.0
CG A:LEU551 4.9 19.4 1.0
C03 A:Q9X907 4.9 21.8 0.5
C07 A:Q9X907 4.9 21.7 0.5
H041 A:Q9X907 4.9 22.2 0.5
CD1 A:LEU551 4.9 19.7 1.0
HG21 A:ILE559 5.0 18.8 1.0
H211 A:Q9X907 5.0 22.0 0.5
O A:HOH1259 5.0 37.1 1.0
O A:HOH1169 5.0 16.7 1.0

Bromine binding site 2 out of 2 in 8ba2

Go back to Bromine Binding Sites List in 8ba2
Bromine binding site 2 out of 2 in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br907

b:40.6
occ:0.48
BR25 A:Q9X907 0.0 40.6 0.5
H221 A:Q9X907 1.2 20.7 0.5
C22 A:Q9X907 1.9 17.2 0.5
C23 A:Q9X907 1.9 13.4 0.5
C23 A:Q9X907 2.4 10.7 0.5
BR25 A:Q9X907 2.6 32.0 0.5
O A:HOH1218 2.8 41.2 1.0
C22 A:Q9X907 2.8 20.8 0.5
HA3 A:GLY552 2.9 33.9 1.0
H221 A:Q9X907 3.1 24.9 0.5
S24 A:Q9X907 3.1 23.9 0.5
C21 A:Q9X907 3.1 18.4 0.5
H A:GLN553 3.4 31.8 1.0
O A:HOH1259 3.5 37.1 1.0
H211 A:Q9X907 3.6 22.0 0.5
O A:HOH1145 3.7 47.2 1.0
CA A:GLY552 3.7 28.2 1.0
N A:GLN553 3.7 26.5 1.0
O A:GLN553 3.8 27.0 1.0
O A:LEU551 3.9 27.8 1.0
O A:HOH1074 3.9 30.5 1.0
C A:GLY552 3.9 24.4 1.0
HG13 A:ILE559 4.0 22.9 1.0
S24 A:Q9X907 4.0 19.6 0.5
C21 A:Q9X907 4.0 13.2 0.5
C20 A:Q9X907 4.1 18.0 0.5
N A:GLY552 4.2 23.2 1.0
HB A:ILE559 4.2 21.5 1.0
C A:LEU551 4.2 23.4 1.0
C20 A:Q9X907 4.2 18.0 0.5
HB3 A:LEU551 4.4 24.8 1.0
C A:GLN553 4.4 26.2 1.0
HA2 A:GLY552 4.4 33.9 1.0
O A:HOH1070 4.6 26.8 1.0
HG21 A:ILE559 4.6 18.8 1.0
CA A:GLN553 4.7 25.6 1.0
CG1 A:ILE559 4.7 19.1 1.0
H A:GLY552 4.7 27.8 1.0
O A:GLY552 4.8 21.2 1.0
HG12 A:ILE559 4.8 22.9 1.0
CB A:ILE559 4.8 17.9 1.0
HB2 A:LEU551 4.8 24.8 1.0
HD3 A:LYS677 4.9 32.1 1.0
H211 A:Q9X907 5.0 15.9 0.5

Reference:

A.T.Virtanen, T.Haikarainen, P.Sampathkumar, M.Palmroth, S.Liukkonen, J.Liu, N.Nekhotiaeva, S.R.Hubbard, O.Silvennoinen. Identification of Novel Small Molecule Ligands For JAK2 Pseudokinase Domain. Pharmaceuticals V. 16 2023.
ISSN: ESSN 1424-8247
PubMed: 36678572
DOI: 10.3390/PH16010075
Page generated: Thu Jul 11 04:53:27 2024

Last articles

Cl in 4NHT
Cl in 4NO7
Cl in 4NML
Cl in 4NN3
Cl in 4NMW
Cl in 4NM7
Cl in 4NM5
Cl in 4NM3
Cl in 4NM0
Cl in 4NHQ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy