Structure of PDB 4ykt Chain A Binding Site BS01

Receptor Information
>4ykt 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 ID4EQ
InChIInChI=1S/C19H17ClN4O5S/c20-13-7-16(18(26)8-17(13)25)24-15-4-3-11(6-14(15)23-19(24)27)9-22-30(28,29)12-2-1-5-21-10-12/h1-8,10,22,25-26,28-29H,9H2,(H,23,27)
InChIKeySQXCHUIGGIEAOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](O)(O)c4cccnc4)ccc23
OpenEye OEToolkits 1.9.2c1cc(cnc1)S(NCc2ccc3c(c2)NC(=O)N3c4cc(c(cc4O)O)Cl)(O)O
ACDLabs 12.01OS(O)(c1cnccc1)NCc2cc3c(cc2)N(C(N3)=O)c4cc(Cl)c(cc4O)O
FormulaC19 H17 Cl N4 O5 S
Name1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin-3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one
ChEMBL
DrugBank
ZINCZINC000584905032
PDB chain4ykt Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ykt Structure of Heat Shock Protein 90 Bound to CS307
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 G108 F138 T184
Binding residue
(residue number reindexed from 1)		N36 A40 K43 D78 I81 G82 M83 G93 F123 T169
Annotation score1
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:4ykt, PDBe:4ykt, PDBj:4ykt
PDBsum4ykt
PubMed
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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