Structure of PDB 5uci Chain A Binding Site BS01

Receptor Information
>5uci Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNAS
DALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADL
INNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITK
HNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRV
KEVVKKHSQFIGYPITLYL
Ligand information
Ligand ID874
InChIInChI=1S/C19H21NO4/c1-11(2)14-7-15(18(23)16(10-21)17(14)22)19(24)20-8-12-5-3-4-6-13(12)9-20/h3-7,11,21-23H,8-10H2,1-2H3
InChIKeyIODZYBOPABZETN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01C1N(Cc2c1cccc2)C(c3cc(c(c(c3O)CO)O)C(C)C)=O
FormulaC19 H21 N O4
Name(2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone;
(1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone
ChEMBL
DrugBank
ZINC
PDB chain5uci Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5uci Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L43 N46 A47 D49 A50 K53 D88 I91 M93 F133 T179
Binding residue
(residue number reindexed from 1)		L45 N48 A49 D51 A52 K55 D90 I93 M95 F135 T181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.37,Kd=4.27uM
BindingDB: Kd=4270nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5uci, PDBe:5uci, PDBj:5uci
PDBsum5uci
PubMed29382832
UniProtP08238|HS90B_HUMAN Heat shock protein HSP 90-beta (Gene Name=HSP90AB1)

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