Structure of PDB 7k9v Chain B Binding Site BS01

Receptor Information
>7k9v Chain B (length=205) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAEISQLLDLIINTFYSNKEIFLRELISNSSDALDKIRYAALTDPSQLDS
EKDLYIRIIPNKEEGTLTIRDTGIGMTKADLVNNLGTIAKSGTKAFMEAL
SSGADISMIGQFGVGFYSSYLVAEKVQVTTKHNDDEQYIWESAAGGTFTI
TEDTEGPRLGRGTSMKLFIKEDLKEYLEEKRIREIVKKHSEFISYPIQLV
VTKET
Ligand information
Ligand IDW8V
InChIInChI=1S/C26H24N4O3/c1-16-7-3-6-10-20(16)21-13-24(29(2)28-21)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-8-4-5-9-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3
InChIKeyXDFDFUJTCOCLHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O
ACDLabs 12.01c3(O)cc(c(C(=O)N1Cc2c(C1)cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O
CACTVS 3.385Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C
FormulaC26 H24 N4 O3
Name(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
ChEMBLCHEMBL4470402
DrugBank
ZINC
PDB chain7k9v Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7k9v Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		N37 D40 A41 K44 D79 G83 M84 N92 L93 F124 Y125 T171 M173
Binding residue
(residue number reindexed from 1)		N29 D32 A33 K36 D71 G75 M76 N84 L85 F116 Y117 T163 M165
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:7k9v, PDBe:7k9v, PDBj:7k9v
PDBsum7k9v
PubMed33444025
UniProtJ9VVA4

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