Structure of PDB 4h5r Chain A Binding Site BS02

Receptor Information

>4h5r Chain A (length=382) Species: 9606 (Homo sapiens)

KGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIG
DAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPK
VQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFND
SQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGG
GTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKD
ISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARF
EELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQD
FFNGKELNKSINPDEAVAYGAAVQAAILSGDK

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: 4h5r Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4h5r New crystal structures of HSC-70 ATP binding domain confirm the role of individual binding pockets and suggest a new method of inhibition.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): I297 T298 R301
• Binding residue (residue number reindexed from 1): I295 T296 R299
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D10 K71 E175 D199
• Catalytic site (residue number reindexed from 1): D8 K69 E173 D197
• 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:4h5r, PDBe:4h5r, PDBj:4h5r
• PDBsum: 4h5r
• PubMed: 25433210
• UniProt: P11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)