Structure of PDB 5uch Chain B Binding Site BS01

Receptor Information
>5uch Chain B (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESL
TDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSG
TKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWES
SAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFI
GYPITLYL
Ligand information
Ligand ID871
InChIInChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3
InChIKeyBZEHHGZKLNMDRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2
CACTVS 3.385CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3
FormulaC20 H20 N2 O2
Name2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile;
[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile
ChEMBL
DrugBank
ZINC
PDB chain5uch Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5uch Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor.
Resolution2.654 Å
Binding residue
(original residue number in PDB)		L43 N46 D49 A50 K53 D88 I91 G92 M93 F133 T179
Binding residue
(residue number reindexed from 1)		L34 N37 D40 A41 K44 D79 I82 G83 M84 F124 T170
Annotation score1
Binding affinityBindingDB: Kd=970nM
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5uch, PDBe:5uch, PDBj:5uch
PDBsum5uch
PubMed29382832
UniProtP08238|HS90B_HUMAN Heat shock protein HSP 90-beta (Gene Name=HSP90AB1)

[Back to BioLiP]