Structure of PDB 2yki Chain A Binding Site BS01

Receptor Information
>2yki 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 IDYKI
InChIInChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1
InChIKeyUIRMQSUQFQMQHL-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6
CACTVS 3.370O=C(N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccnc7[nH]ccc67
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6
CACTVS 3.370O=C(N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccnc7[nH]ccc67
ACDLabs 12.01O=C(c1ccnc2c1ccn2)NC7c3ccccc3c6c(c4nc5ccncc5n4)cccc67
FormulaC27 H18 N6 O
Name1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE
ChEMBLCHEMBL1917878
DrugBank
ZINCZINC000072318449
PDB chain2yki 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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PDB2yki 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 N51 D93 M98 L103 L107 G108 F138 Y139 W162 F170
Binding residue
(residue number reindexed from 1)		F6 N35 D77 M82 L87 L91 G92 F122 Y123 W146 F154
Annotation score1
Binding affinityMOAD: Kd=0.35nM
PDBbind-CN: -logKd/Ki=9.46,Kd=0.35nM
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:2yki, PDBe:2yki, PDBj:2yki
PDBsum2yki
PubMed21972823
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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