Structure of PDB 4bqj Chain A Binding Site BS01

Receptor Information

>4bqj Chain A (length=213) Species: 9606 (Homo sapiens)

MEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRY
ESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIA
KSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYA
WESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHS
QFIGYPITLFVEK

Ligand information

• Ligand ID: XKL
• InChI: InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)
• InChIKey: DAESMMVDEWYEKZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O
  ACDLabs 12.01: O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NCC
  OpenEye OEToolkits 1.9.2: CCNC(=O)c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O-])O)O
• Formula: C18 H15 N3 O7
• Name: 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
• ChEMBL: CHEMBL2443029
• ZINC: ZINC000095921246
• PDB chain: 4bqj Chain A Residue 1225

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bqj Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90).
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): N51 A55 K58 D93 I96 G97 M98 D102 L107 G135 V136 F138 T184
• Binding residue (residue number reindexed from 1): N40 A44 K47 D82 I85 G86 M87 D91 L96 G124 V125 F127 T173
• Annotation score: 1
• Binding affinity: BindingDB: Kd=0.8nM

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:4bqj, PDBe:4bqj, PDBj:4bqj
• PDBsum: 4bqj
• PubMed: 24100158
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)