Structure of PDB 5zr3 Chain A Binding Site BS01

Receptor Information
>5zr3 Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRY
ESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIA
KSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYA
WESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHS
QFIGYPITLFVE
Ligand information
Ligand ID9J0
InChIInChI=1S/C24H24N8O/c1-14(2)22-21-20(31-12-18(27-13-31)17-10-28-30(4)11-17)7-8-26-24(21)32(29-22)19-6-5-16(23(25)33)9-15(19)3/h5-14H,1-4H3,(H2,25,33)
InChIKeyJZYLVXOKNXFKFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1cc(C)c(cc1)n2nc(C(C)C)c3c2nccc3n4cnc(c4)c5cnn(c5)C
CACTVS 3.385CC(C)c1nn(c2ccc(cc2C)C(N)=O)c3nccc(n4cnc(c4)c5cnn(C)c5)c13
OpenEye OEToolkits 2.0.6Cc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N
FormulaC24 H24 N8 O
Name3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
ChEMBLCHEMBL3661113
DrugBank
ZINCZINC000169703508
PDB chain5zr3 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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PDB5zr3 Discovery of 3-Ethyl-4-(3-isopropyl-4-(4-(1-methyl-1 H-pyrazol-4-yl)-1 H-imidazol-1-yl)-1 H-pyrazolo[3,4- b]pyridin-1-yl)benzamide (TAS-116) as a Potent, Selective, and Orally Available HSP90 Inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F22 D93 M98 L103 I104 G108 F138 Y139 W162 F170 T184
Binding residue
(residue number reindexed from 1)		F11 D82 M87 L92 I93 G97 F127 Y128 W151 F159 T173
Annotation score1
Binding affinityMOAD: ic50=98nM
BindingDB: IC50=150nM
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:5zr3, PDBe:5zr3, PDBj:5zr3
PDBsum5zr3
PubMed30525599
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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