Structure of PDB 5aqi Chain A Binding Site BS01

Receptor Information

>5aqi Chain A (length=381) Species: 9606 (Homo sapiens)

MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERL
IGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGR
PKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYF
NDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDL
GGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHK
KDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRA
RFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLL
QDFFNGKELNKSINPDEAVAYGAAVQAAILS

Ligand information

• Ligand ID: ADE
• InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
• InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2[nH]cnc12
  OpenEye OEToolkits 1.5.0: c1[nH]c2c(n1)c(ncn2)N
  ACDLabs 10.04: n1c(c2ncnc2nc1)N
• Formula: C5 H5 N5
• Name: ADENINE
• ChEMBL: CHEMBL226345
• DrugBank: DB00173
• ZINC: ZINC000000000882
• PDB chain: 5aqi Chain A Residue 1388

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5aqi A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): R272 S275 G339 R342
• Binding residue (residue number reindexed from 1): R272 S275 G339 R342
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D10 K71 E175 D199
• Catalytic site (residue number reindexed from 1): D10 K71 E175 D199
• Enzyme Commision number: 3.6.4.10: non-chaperonin molecular chaperone ATPase.

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0140662 ATP-dependent protein folding chaperone

External links

• PDB: RCSB:5aqi, PDBe:5aqi, PDBj:5aqi
• PDBsum: 5aqi
• PubMed: 27708405
• UniProt: P11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)