Structure of PDB 3b26 Chain A Binding Site BS01

Receptor Information

>3b26 Chain A (length=209) Species: 9606 (Homo sapiens)

EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK

Ligand information

• Ligand ID: B2L
• InChI: InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)
• InChIKey: RUGFWNOTXBMCJB-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C
  OpenEye OEToolkits 1.7.2: Cc1cc(nc(n1)N)c2ccc3c4c2cccc4COC3
  CACTVS 3.370: Cc1cc(nc(N)n1)c2ccc3COCc4cccc2c34
• Formula: C17 H15 N3 O
• Name: 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
• ChEMBL: CHEMBL1834093
• ZINC: ZINC000072126940
• PDB chain: 3b26 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3b26 Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): A55 G97 M98 N106 L107 F138 Y139
• Binding residue (residue number reindexed from 1): A40 G82 M83 N91 L92 F123 Y124
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.23uM
  PDBbind-CN: -logKd/Ki=6.64,Kd=0.23uM
  BindingDB: IC50=6900nM,Kd=2.3E2nM

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:3b26, PDBe:3b26, PDBj:3b26
• PDBsum: 3b26
• PubMed: 21875802
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)