Structure of PDB 6lt8 Chain A Binding Site BS01

Receptor Information
>6lt8 Chain A (length=211) 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
YPITLFVEKER
Ligand information
Ligand IDET3
InChIInChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3
InChIKeyVFUXSYAXEKYYMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC
OpenEye OEToolkits 2.0.7CCc1c(cc(c(c1CC(=O)N(CCOC)CCOC)C(=O)c2ccc(c(c2)OC)OCCN3CCOCC3)O)O
FormulaC30 H42 N2 O9
Name2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide
ChEMBLCHEMBL4300557
DrugBank
ZINCZINC000068202727
PDB chain6lt8 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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PDB6lt8 Anti-NSCLC activity in vitro of Hsp90 N inhibitor KW-2478 and complex crystal structure determination of Hsp90 N -KW-2478.
Resolution1.593 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 M98 N106 F138 T184
Binding residue
(residue number reindexed from 1)		N36 A40 K43 D78 I81 M83 N91 F123 T169
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6lt8, PDBe:6lt8, PDBj:6lt8
PDBsum6lt8
PubMed33610655
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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