Structure of PDB 5fnd Chain A Binding Site BS01

Receptor Information
>5fnd 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 IDIQ5
InChIInChI=1S/C10H11N3OS/c1-5-3-9-8(13-10(11)15-9)4-7(5)12-6(2)14/h3-4H,1-2H3,(H2,11,13)(H,12,14)
InChIKeyDUWIACCTNKYBNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cc2nc(N)sc2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1NC(=O)C)nc(s2)N
FormulaC10 H11 N3 O S
NameN-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE
ChEMBL
DrugBank
ZINCZINC000000330509
PDB chain5fnd Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fnd Dynamic undocking and the quasi-bound state as tools for drug discovery.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A55 K58 I96 G97 M98 L107 G108 T184 E223
Binding residue
(residue number reindexed from 1)		A40 K43 I81 G82 M83 L92 G93 T169 E208
Annotation score1
Binding affinityMOAD: Kd=320uM
PDBbind-CN: -logKd/Ki=3.49,Kd=320uM
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
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Biological Process
External links
PDB RCSB:5fnd, PDBe:5fnd, PDBj:5fnd
PDBsum5fnd
PubMed28221352
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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