Structure of PDB 4cwf Chain A Binding Site BS01

Receptor Information

>4cwf Chain A (length=208) Species: 9606 (Homo sapiens)

EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE

Ligand information

• Ligand ID: H05
• InChI: InChI=1S/C12H13N5/c1-2-5-10-14-9-7-4-3-6-8(9)11-15-12(13)16-17(10)11/h3-4,6-7H,2,5H2,1H3,(H2,13,16)
• InChIKey: WFRPCMTYTZUBRF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCCc1nc2ccccc2c3n1nc(n3)N
  CACTVS 3.385: CCCc1nc2ccccc2c3nc(N)nn13
  ACDLabs 12.01: n1c(n3nc(nc3c2c1cccc2)N)CCC
• Formula: C12 H13 N5
• Name: 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine
• ChEMBL: CHEMBL1603585
• ZINC: ZINC000000469823
• PDB chain: 4cwf Chain A Residue 1224

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cwf Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): N51 M98 L107 F138 Y139 W162
• Binding residue (residue number reindexed from 1): N36 M83 L92 F123 Y124 W147
• Annotation score: 1
• Binding affinity: MOAD: Ki=32.4uM
  PDBbind-CN: -logKd/Ki=4.49,Ki=32.4uM

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:4cwf, PDBe:4cwf, PDBj:4cwf
• PDBsum: 4cwf
• PubMed: 24980703
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)