Structure of PDB 6cjr Chain A Binding Site BS01

Receptor Information
>6cjr Chain A (length=213) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GETHEFTAEISQLMSLIINTVYSNKEIFLRELISNASDALDKIRYQALSD
PSQLESEPELFIRIIPQKDQKVLEIRDSGIGMTKADLVNNLGTIAKSGTK
SFMEALSAGADVSMIGQFGVGFYSLFLVADHVQVISKHNDDEQYVWESNA
GGKFTVTLDETNERLGRGTMLRLFLKEDQLEYLEEKRIKEVVKKHSEFVA
YPIQLVVTKEVEK
Ligand information
Ligand IDE0G
InChIInChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
InChIKeyZFVRYNYOPQZKDG-MQMHXKEQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@@H]4CC[C@@H](O)CC4)c3
CACTVS 3.385CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3
OpenEye OEToolkits 2.0.6CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C
FormulaC23 H27 F3 N4 O3
Name4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide
ChEMBLCHEMBL560895
DrugBankDB17055
ZINCZINC000102249129
PDB chain6cjr 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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PDB6cjr Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A44 K47 M87 N95 L96 F127 Y128 W151
Binding residue
(residue number reindexed from 1)		A39 K42 M82 N90 L91 F122 Y123 W146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.52,Ki=0.30nM
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:6cjr, PDBe:6cjr, PDBj:6cjr
PDBsum6cjr
PubMed30679438
UniProtP46598|HSP90_CANAL Heat shock protein 90 homolog (Gene Name=HSP90)

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