Structure of PDB 5fnf Chain A Binding Site BS01

Receptor Information
>5fnf 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDTQL
InChIInChI=1S/C12H10N2O3/c15-9-3-4-10(11(16)6-9)12(14-17)8-2-1-5-13-7-8/h1-7,15-17H/b14-12+
InChIKeyHZURBZXRYDMRDT-WYMLVPIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)C(=NO)c2ccc(cc2O)O
CACTVS 3.385ON=C(c1cccnc1)c2ccc(O)cc2O
CACTVS 3.385O\N=C(/c1cccnc1)c2ccc(O)cc2O
OpenEye OEToolkits 1.7.6c1cc(cnc1)/C(=N\O)/c2ccc(cc2O)O
FormulaC12 H10 N2 O3
Name4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
ChEMBL
DrugBank
ZINCZINC000100756604
PDB chain5fnf Chain A Residue 1226 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fnf Dynamic undocking and the quasi-bound state as tools for drug discovery.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98
Binding residue
(residue number reindexed from 1)		N36 A40 D78 G82 M83
Annotation score1
Binding affinityMOAD: Kd=700uM
PDBbind-CN: -logKd/Ki=3.15,Kd=700uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fnf, PDBe:5fnf, PDBj:5fnf
PDBsum5fnf
PubMed28221352
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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