Structure of PDB 5fpe Chain B Binding Site BS01

Receptor Information
>5fpe Chain B (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGD
AAKNQVAMNPTNTIFDAKRLIGRKFEDATVQSDMKHWPFRVVSEGGKPKV
QVEYKGETKTFFPEEISSMVLTKMKEIAEAYLGGKVHSAVITVPAYFNDS
QRQATKDAGTITGLNVLRIINEPTAAAIAYGLDKKGCAGGEKNVLIFDLG
GGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVSHLAEEFKRKHKK
DIGPNKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGVDFYTSITRAR
FEELNADLFRGTLEPVEKALRDAKLDKGQIQEIVLVGGSTRIPKIQKLLQ
DFFNGKELNKSINPDEAVAYGAAVQAAILIG
Ligand information
Ligand ID3TR
InChIInChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
InChIKeyKLSJWNVTNUYHDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH]nc(n1)N
CACTVS 3.341Nc1n[nH]cn1
ACDLabs 10.04n1c(nnc1)N
FormulaC2 H4 N4
Name3-AMINO-1,2,4-TRIAZOLE;
AMITROLE
ChEMBLCHEMBL232801
DrugBank
ZINCZINC000016889962
PDB chain5fpe Chain A Residue 1385 [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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PDB5fpe Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		I383 G384
Binding residue
(residue number reindexed from 1)		I380 G381
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D10 K71 E175 D201
Catalytic site (residue number reindexed from 1) D7 K68 E172 D198
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:5fpe, PDBe:5fpe, PDBj:5fpe
PDBsum5fpe
PubMed26655740
UniProtP54652|HSP72_HUMAN Heat shock-related 70 kDa protein 2 (Gene Name=HSPA2)

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