Structure of PDB 5ucj Chain C Binding Site BS01

Receptor Information
>5ucj Chain C (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 IDKU3
InChIInChI=1S/C19H17FN2O3/c1-10(2)14-6-15(17(23)16-7-21-25-18(14)16)19(24)22-8-11-3-4-13(20)5-12(11)9-22/h3-7,10,23H,8-9H2,1-2H3
InChIKeyXKVXUSFQFBIYEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4C3)F
ACDLabs 12.01CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O)c(O)c4c3onc4
CACTVS 3.385CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3
FormulaC19 H17 F N2 O3
Name(5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone;
(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain5ucj Chain C 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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PDB5ucj Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor.
Resolution1.693 Å
Binding residue
(original residue number in PDB)		L43 N46 D49 A50 K53 D88 G92 M93 F133 T179 V181
Binding residue
(residue number reindexed from 1)		L34 N37 D40 A41 K44 D79 G83 M84 F124 T170 V172
Annotation score1
Binding affinityMOAD: Kd=0.44uM
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:5ucj, PDBe:5ucj, PDBj:5ucj
PDBsum5ucj
PubMed29382832
UniProtP08238|HS90B_HUMAN Heat shock protein HSP 90-beta (Gene Name=HSP90AB1)

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