Structure of PDB 5y3o Chain A Binding Site BS01

Receptor Information
>5y3o Chain A (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELIS
NASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEEL
VSFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVR
TGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAI
WMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDM
KPSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPSALIRKLRDVLQ
QRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLR
YESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKK
KDTEVLFCFEQFDELTLLHLREFDKKKLISVET
Ligand information
Ligand ID8M9
InChIInChI=1S/C14H15ClN6O/c1-7-4-17-10(8(2)11(7)22-3)6-21-13-9(5-18-21)12(15)19-14(16)20-13/h4-5H,6H2,1-3H3,(H2,16,19,20)
InChIKeyIKGRZHVFOMUXCQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cnc(c(c1OC)C)Cn2c3c(cn2)c(nc(n3)N)Cl
CACTVS 3.385COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C
FormulaC14 H15 Cl N6 O
Name4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
ChEMBLCHEMBL4080323
DrugBank
ZINC
PDB chain5y3o Chain A Residue 601 [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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PDB5y3o Paralog Specificity Determines Subcellular Distribution, Action Mechanism, and Anticancer Activity of TRAP1 Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D158 I161 G162 M163 F201 F205 V217 W231 T251
Binding residue
(residue number reindexed from 1)		D90 I93 G94 M95 F103 F107 V119 W133 T153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.86,IC50=0.138uM
BindingDB: IC50=138nM
Enzymatic activity
Enzyme Commision number ?
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:5y3o, PDBe:5y3o, PDBj:5y3o
PDBsum5y3o
PubMed28816449
UniProtQ12931|TRAP1_HUMAN Heat shock protein 75 kDa, mitochondrial (Gene Name=TRAP1)

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