Structure of PDB 6hhr Chain A Binding Site BS01

Receptor Information
>6hhr Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVEK
Ligand information
Ligand IDG5E
InChIInChI=1S/C14H10FN3O2S/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
InChIKeyUAZGBVUYMVWWQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N2C(=NNC2=S)c3ccc(cc3O)O)F
CACTVS 3.385Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F
FormulaC14 H10 F N3 O2 S
Name3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
ChEMBL
DrugBank
ZINC
PDB chain6hhr Chain A Residue 301 [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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PDB6hhr Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 L107 G108 T184
Binding residue
(residue number reindexed from 1)		N35 A39 K42 D77 I80 G81 M82 L91 G92 T168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.01,Kd=98nM
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:6hhr, PDBe:6hhr, PDBj:6hhr
PDBsum6hhr
PubMed30500211
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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