Structure of PDB 5aqw Chain A Binding Site BS02

Receptor Information

>5aqw Chain A (length=379) Species: 9606 (Homo sapiens)

KAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIG
DAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPK
VQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFND
SQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTERNVLIFDLGGGTF
DVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQ
NKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEEL
CSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFN
GRDLNKSINPDEAVAYGAAVQAAILIKST

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 5aqw Chain A Residue 1386

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5aqw A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
• Resolution: 1.53 Å
• Binding residue (original residue number in PDB): T14 Y15 G201 G202
• Binding residue (residue number reindexed from 1): T12 Y13 G196 G197
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): D10 K71 E175 D199
• Catalytic site (residue number reindexed from 1): D8 K69 E173 D194
• Enzyme Commision number: 3.6.3.51: Transferred entry: 7.4.2.3.

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:5aqw, PDBe:5aqw, PDBj:5aqw
• PDBsum: 5aqw
• PubMed: 27708405
• UniProt: P0DMV8|HS71A_HUMAN Heat shock 70 kDa protein 1A (Gene Name=HSPA1A)