Structure of PDB 5tpx Chain A Binding Site BS01

Receptor Information

>5tpx Chain A (length=106) Species: 36329 (Plasmodium falciparum 3D7)

GHKEVQLKDQILGVLDYLEKQQSAWPFLKPVSLSEAPDYYDIIKEPTDIL
TMRRKARHGDYKTKEDFGIELKRMFDNCRLYNAPTTIYFKYANELQTLIW
PKYEAI

Ligand information

• Ligand ID: 7H7
• InChI: InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1
• InChIKey: MSFPLTWUFWOKBX-IFXJQAMLSA-N
• SMILES:
  CACTVS 3.385: C[CH](Nc1nn2c(C)nnc2c3ccccc13)[CH](N(C)C)c4ccccc4
  OpenEye OEToolkits 2.0.6: Cc1nnc2n1nc(c3c2cccc3)NC(C)C(c4ccccc4)N(C)C
  ACDLabs 12.01: CN(C)C(c1ccccc1)C(C)Nc2nn4c(c3c2cccc3)nnc4C
  CACTVS 3.385: C[C@H](Nc1nn2c(C)nnc2c3ccccc13)[C@@H](N(C)C)c4ccccc4
  OpenEye OEToolkits 2.0.6: Cc1nnc2n1nc(c3c2cccc3)N[C@@H](C)[C@H](c4ccccc4)N(C)C
• Formula: C21 H24 N6
• Name: (1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
• ChEMBL: CHEMBL4570969
• PDB chain: 5tpx Chain A Residue 1505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tpx Discovery of a PCAF Bromodomain Chemical Probe.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): W1379 P1380 K1383 P1384 V1385 E1389 N1436 Y1442
• Binding residue (residue number reindexed from 1): W25 P26 K29 P30 V31 E35 N82 Y88
• Annotation score: 1
• Binding affinity: MOAD: Kd=280nM
  PDBbind-CN: -logKd/Ki=6.55,Kd=280nM

Enzymatic activity

• Enzyme Commision number: 2.3.1.48: histone acetyltransferase.

Gene Ontology

Molecular Function

• GO:0004402 histone acetyltransferase activity

External links

• PDB: RCSB:5tpx, PDBe:5tpx, PDBj:5tpx
• PDBsum: 5tpx
• PubMed: 27966810
• UniProt: Q8IB67