Structure of PDB 2ykc Chain A Binding Site BS01

Receptor Information
>2ykc 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]
METFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDYKC
InChIInChI=1S/C25H17N5O/c31-25(15-8-11-26-12-9-15)30-23-17-5-2-1-4-16(17)22-18(23)6-3-7-19(22)24-28-20-10-13-27-14-21(20)29-24/h1-14,23H,(H,28,29)(H,30,31)/t23-/m1/s1
InChIKeyNEEVLWIWDHBTEB-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccncc4)c5[nH]c6cnccc6n5
CACTVS 3.370O=C(N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccncc4)c5[nH]c6cnccc6n5
CACTVS 3.370O=C(N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6
ACDLabs 12.01O=C(c1ccncc1)NC6c2ccccc2c5c6cccc5c4nc3ccncc3n4
FormulaC25 H17 N5 O
NameN-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE
ChEMBL
DrugBank
ZINCZINC000072318452
PDB chain2ykc Chain A Residue 1224 [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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PDB2ykc Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		F22 M98 L103 L107 G108 F138 Y139 W162 F170 T184
Binding residue
(residue number reindexed from 1)		F6 M82 L87 L91 G92 F122 Y123 W146 F154 T168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.11,IC50=0.78uM
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
View graph for
Biological Process
External links
PDB RCSB:2ykc, PDBe:2ykc, PDBj:2ykc
PDBsum2ykc
PubMed21972823
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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