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Bromine in PDB 5np8: PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid)

Enzymatic activity of PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid)

All present enzymatic activity of PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid):
2.7.2.3;

Protein crystallography data

The structure of PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid), PDB code: 5np8 was solved by A.P.Turnbull, A.E.Bilsland, Y.Liu, D.Sumpton, K.Stevenson, C.J.Cairney, J.Roffey, D.Jenkinson, W.N.Keith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.00 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 35.870, 103.900, 50.650, 90.00, 99.10, 90.00
R / Rfree (%) 16.8 / 22.2

Bromine Binding Sites:

The binding sites of Bromine atom in the PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid) (pdb code 5np8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid), PDB code: 5np8:

Bromine binding site 1 out of 1 in 5np8

Go back to Bromine Binding Sites List in 5np8
Bromine binding site 1 out of 1 in the PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of PGK1 in Complex with CRT0063465 (3-[2-(4-Bromophenyl)-5,7-Dimethyl- Pyrazolo[1,5-A]Pyrimidin-6-Yl]Propanoic Acid) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:29.1
occ:1.00
 BR A:93T501 0.0 29.1 1.0
CAQ A:93T501 1.9 24.8 1.0
CAF A:93T501 2.9 24.4 1.0
CAG A:93T501 2.9 24.6 1.0
C A:GLY238 3.5 17.4 1.0
C A:LEU314 3.5 14.3 1.0
O A:HOH791 3.6 21.6 1.0
N A:GLY239 3.6 17.7 1.0
CA A:GLY238 3.7 17.3 1.0
O A:LEU314 3.7 16.4 1.0
O A:VAL340 3.7 18.6 1.0
N A:ASP315 3.8 15.5 1.0
CA A:GLY341 3.9 16.1 1.0
O A:GLY238 3.9 16.8 1.0
CA A:LEU314 3.9 13.3 1.0
CE1 A:PHE242 4.0 17.7 1.0
O A:GLY313 4.1 13.7 1.0
CA A:GLY239 4.2 19.2 1.0
CAH A:93T501 4.2 25.3 1.0
CA A:ASP315 4.2 15.8 1.0
CAI A:93T501 4.2 24.2 1.0
C A:VAL340 4.3 16.5 1.0
N A:GLY341 4.5 16.8 1.0
N A:LEU314 4.5 12.9 1.0
C A:GLY313 4.5 12.6 1.0
CZ A:PHE242 4.6 18.4 1.0
N A:GLY238 4.6 18.0 1.0
C A:ASP315 4.6 15.7 1.0
CAS A:93T501 4.7 26.5 1.0
C A:GLY341 4.8 16.6 1.0
O A:HOH704 4.9 15.1 1.0
O A:ASP315 5.0 16.8 1.0

Reference:

A.E.Bilsland, Y.Liu, A.Turnbull, D.Sumpton, K.Stevenson, C.J.Cairney, S.M.Boyd, J.Roffey, D.Jenkinson, W.N.Keith. A Novel Pyrazolopyrimidine Ligand of Human PGK1 and Stress Sensor DJ1 Modulates the Shelterin Complex and Telomere Length Regulation. Neoplasia V. 21 893 2019.
ISSN: ISSN 1476-5586
PubMed: 31401411
DOI: 10.1016/J.NEO.2019.07.008
Page generated: Thu Jul 11 00:30:23 2024

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