Structure of PDB 2yke Chain A Binding Site BS01

Receptor Information

>2yke 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 ID

YKE

InChI

InChI=1S/C29H19N5O/c35-29(20-8-4-12-23-17(20)11-5-14-31-23)34-27-19-7-2-1-6-18(19)26-21(27)9-3-10-22(26)28-32-24-13-15-30-16-25(24)33-28/h1-16,22H,(H,32,33)(H,34,35)/t22-/m1/s1

InChIKey

YDMHGGAKCRWQBD-JOCHJYFZSA-N

SMILES

Software	SMILES
CACTVS 3.370	O=C(NC1=C2C=CC=CC2=C3[CH](C=CC=C13)c4[nH]c5cnccc5n4)c6cccc7ncccc67
ACDLabs 12.01	O=C(c2c1cccnc1ccc2)NC=6C5=CC=CC(c4nc3ccncc3n4)C5=C7C=CC=CC=67
OpenEye OEToolkits 1.7.2	c1cc(c2cccnc2c1)C(=O)NC3=C4C=CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6
CACTVS 3.370	O=C(NC1=C2C=CC=CC2=C3[C@@H](C=CC=C13)c4[nH]c5cnccc5n4)c6cccc7ncccc67

Formula

C29 H19 N5 O

Name

N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide

PDB chain

2yke Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2yke 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.
Resolution	1.43 Å
Binding residue (original residue number in PDB)	F22 N51 A55 D93 M98 L103 L107 G108 F138 Y139 W162 F170 T184
Binding residue (residue number reindexed from 1)	F6 N35 A39 D77 M82 L87 L91 G92 F122 Y123 W146 F154 T168
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM

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:2yke, PDBe:2yke, PDBj:2yke
PDBsum	2yke
PubMed	21972823
UniProt	P07900\|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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