Structure of PDB 4egi Chain A Binding Site BS01

Receptor Information
>4egi Chain A (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKI
RYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGT
IAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQ
YAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKK
HSQFIGYPITLFVEKER
Ligand information
Ligand IDB2J
InChIInChI=1S/C6H10N4S/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10)
InChIKeyPJQMCVIFTDRXNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01S(c1nc(nc(n1)N)C)CC
OpenEye OEToolkits 1.7.2CCSc1nc(nc(n1)N)C
CACTVS 3.370CCSc1nc(C)nc(N)n1
FormulaC6 H10 N4 S
Name4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
ChEMBLCHEMBL1834390
DrugBank
ZINCZINC000000076663
PDB chain4egi 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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PDB4egi Fragment screening using capillary electrophoresis (CEfrag) for hit identification of heat shock protein 90 ATPase inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		A55 G97 T184
Binding residue
(residue number reindexed from 1)		A46 G88 T175
Annotation score1
Binding affinityMOAD: ic50=150uM
PDBbind-CN: -logKd/Ki=3.82,IC50=150uM
BindingDB: Kd=42000nM
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:4egi, PDBe:4egi, PDBj:4egi
PDBsum4egi
PubMed22573733
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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