Structure of PDB 5y3n Chain A Binding Site BS01

Receptor Information
>5y3n Chain A (length=438) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISN
ASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELV
SNQFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGV
RTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQA
IWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPD
MKPSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLLQESALIRKL
RDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDI
AKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYY
EAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVET
Ligand information
Ligand ID8MF
InChIInChI=1S/C13H9BrClN5O2/c14-8-2-10-9(21-5-22-10)1-6(8)4-20-12-7(3-17-20)11(15)18-13(16)19-12/h1-3H,4-5H2,(H2,16,18,19)
InChIKeyBIABSXPPEYWVER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1
OpenEye OEToolkits 2.0.6c1c(c(cc2c1OCO2)Br)Cn3c4c(cn3)c(nc(n4)N)Cl
FormulaC13 H9 Br Cl N5 O2
Name1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
ChEMBLCHEMBL4068596
DrugBank
ZINC
PDB chain5y3n Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y3n Paralog Specificity Determines Subcellular Distribution, Action Mechanism, and Anticancer Activity of TRAP1 Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A123 I161 G162 M163 F201 F205 W231
Binding residue
(residue number reindexed from 1)		A54 I92 G93 M94 F104 F108 W134
Annotation score1
Binding affinityMOAD: ic50=0.079uM
PDBbind-CN: -logKd/Ki=7.10,IC50=0.079uM
BindingDB: IC50=79nM
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:5y3n, PDBe:5y3n, PDBj:5y3n
PDBsum5y3n
PubMed28816449
UniProtQ12931|TRAP1_HUMAN Heat shock protein 75 kDa, mitochondrial (Gene Name=TRAP1)

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