Structure of PDB 3k99 Chain B Binding Site BS01

Receptor Information

>3k99 Chain B (length=216) Species: 9606 (Homo sapiens)

PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVEKEL

Ligand information

• Ligand ID: PFT
• InChI: InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2
• InChIKey: FYANAIGOGAIFAF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1ccc2c(c1)CN(C2)C(=O)c3ccc(cc3O)O
  ACDLabs 11.02: O=C(c1ccc(O)cc1O)N3Cc2ccccc2C3
  CACTVS 3.352: Oc1ccc(c(O)c1)C(=O)N2Cc3ccccc3C2
• Formula: C15 H13 N O3
• Name: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol
• ChEMBL: CHEMBL514290
• PDB chain: 3k99 Chain B Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3k99 Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): N51 A55 K58 D93 I96 G97 M98 T184
• Binding residue (residue number reindexed from 1): N41 A45 K48 D83 I86 G87 M88 T174
• Annotation score: 1
• Binding affinity: MOAD: Ki=60nM

Enzymatic activity

• Enzyme Commision number: 3.6.4.10: non-chaperonin molecular chaperone ATPase.

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0016887 ATP hydrolysis activity
• GO:0051082 unfolded protein binding
• GO:0140662 ATP-dependent protein folding chaperone

Biological Process

• GO:0006457 protein folding

External links

• PDB: RCSB:3k99, PDBe:3k99, PDBj:3k99
• PDBsum: 3k99
• PubMed: 19908836
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)