Structure of PDB 5uc4 Chain A Binding Site BS01

Receptor Information

>5uc4 Chain A (length=219) Species: 9606 (Homo sapiens)

GHMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNAS
DALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADL
INNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITK
HNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRV
KEVVKKHSQFIGYPITLYL

Ligand information

• Ligand ID: 83S
• InChI: InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
• InChIKey: SVCSVCKMYMUSOV-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2
  OpenEye OEToolkits 2.0.6: CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2
  ACDLabs 12.01: C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
• Formula: C19 H19 N O3
• Name: 5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
• PDB chain: 5uc4 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5uc4 Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): L43 N46 A50 D88 I91 G92 M93 F133 T179
• Binding residue (residue number reindexed from 1): L45 N48 A52 D90 I93 G94 M95 F135 T181
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.35uM
  PDBbind-CN: -logKd/Ki=6.46,Kd=0.35uM
  BindingDB: Kd=240nM

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:5uc4, PDBe:5uc4, PDBj:5uc4
• PDBsum: 5uc4
• PubMed: 29382832
• UniProt: P08238|HS90B_HUMAN Heat shock protein HSP 90-beta (Gene Name=HSP90AB1)