Structure of PDB 4xip Chain A Binding Site BS01

Receptor Information
>4xip Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand ID40W
InChIInChI=1S/C18H20N2O2/c1-11-10-20(13-6-4-12(5-7-13)17(19)22)14-8-18(2,3)9-15(21)16(11)14/h4-7,10H,8-9H2,1-3H3,(H2,19,22)
InChIKeyWCNWRBAQSUPKHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc(cc1)n3c2c(C(=O)CC(C2)(C)C)c(c3)C
OpenEye OEToolkits 1.9.2Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(cc3)C(=O)N
CACTVS 3.385Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(cc3)C(N)=O
FormulaC18 H20 N2 O2
Name4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
ChEMBLCHEMBL3401158
DrugBank
ZINCZINC000036486130
PDB chain4xip Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xip Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M98 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		M83 F123 Y124 W147
Annotation score1
Binding affinityMOAD: Ki=235nM
PDBbind-CN: -logKd/Ki=6.63,Ki=235nM
BindingDB: Ki=235nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4xip, PDBe:4xip, PDBj:4xip
PDBsum4xip
PubMed25677667
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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