Structure of PDB 3qtf Chain A Binding Site BS01

Receptor Information
>3qtf Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand ID05S
InChIInChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1
InChIKeyDGOVAFNEOBXFEF-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(CNCCC2)C)C(=O)N
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](CNCCC2)C)C(=O)N
CACTVS 3.370C[C@H]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
ACDLabs 12.01O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
FormulaC24 H32 N4 O2
Name(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
ChEMBLCHEMBL1738703
DrugBank
ZINCZINC000066156779
PDB chain3qtf Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qtf Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity.
Resolution1.5703 Å
Binding residue
(original residue number in PDB)		N51 M98 L107 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		N35 M82 L91 F122 Y123 W146
Annotation score1
Binding affinityMOAD: ic50=0.11uM
PDBbind-CN: -logKd/Ki=6.96,IC50=0.11uM
BindingDB: IC50=110nM
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:3qtf, PDBe:3qtf, PDBj:3qtf
PDBsum3qtf
PubMed21420297
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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