Structure of PDB 7k9s Chain C Binding Site BS01

Receptor Information
>7k9s Chain C (length=211) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSTETFGFQAEISQLLDLIINTFYSNKEIFLRELISNSSDALDKIRYAAL
TDPSQLDSEKDLYIRIIPNKEEGTLTIRDTGIGMTKADLVNNLGTIAKSG
TKAFMEALSSGADISMIGQFGVGFYSSYLVAEKVQVTTKHNDDEQYIWES
AAGGTFTITEDTEGPRLGRGTSMKLFIKEDLKEYLEEKRIREIVKKHSEF
ISYPIQLVVTK
Ligand information
Ligand ID2GJ
InChIInChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
InChIKeyNDAZATDQFDPQBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4
CACTVS 3.341CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
ACDLabs 10.04O=C(NCC)c2noc(c1cc(c(O)cc1O)C(C)C)c2c3ccc(cc3)CN4CCOCC4
FormulaC26 H31 N3 O5
Name5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
ChEMBLCHEMBL252164
DrugBank
ZINCZINC000100015656
PDB chain7k9s Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7k9s Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
Resolution3.21 Å
Binding residue
(original residue number in PDB)		N37 S38 A41 D79 G83 M84 N92 G121 F124 T171 M173
Binding residue
(residue number reindexed from 1)		N37 S38 A41 D79 G83 M84 N92 G121 F124 T171 M173
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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:7k9s, PDBe:7k9s, PDBj:7k9s
PDBsum7k9s
PubMed33444025
UniProtJ9VVA4

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