Structure of PDB 6cjl Chain A Binding Site BS01

Receptor Information
>6cjl Chain A (length=214) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGETHEFTAEISQLMSLIINTVYSNKEIFLRELISNASDALDKIRYQALS
DPSQLESEPELFIRIIPQKDQKVLEIRDSGIGMTKADLVNNLGTIAKSGT
KSFMEALSAGADVSMIGQFGVGFYSLFLVADHVQVISKHNDDEQYVWESN
AGGKFTVTLDETNERLGRGTMLRLFLKEDQLEYLEEKRIKEVVKKHSEFV
AYPIQLVVTKEVEK
Ligand information
Ligand IDRDC
InChIInChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChIKeyWYZWZEOGROVVHK-GTMNPGAYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC2C(O2)C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H]2[C@H](O2)\C=C/C=C/C(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1
CACTVS 3.341C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1
ACDLabs 10.04O=C2C=CC=CC3OC3CC(OC(=O)c1c(O)cc(O)c(Cl)c1C2)C
CACTVS 3.341C[CH]1C[CH]2O[CH]2C=CC=CC(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1
FormulaC18 H17 Cl O6
NameRADICICOL;
MONORDEN
ChEMBLCHEMBL414883
DrugBankDB03758
ZINCZINC000013521629
PDB chain6cjl Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6cjl Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Resolution1.6972 Å
Binding residue
(original residue number in PDB)		N40 D43 A44 K47 D82 M87 F127 L176
Binding residue
(residue number reindexed from 1)		N36 D39 A40 K43 D78 M83 F123 L172
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:6cjl, PDBe:6cjl, PDBj:6cjl
PDBsum6cjl
PubMed30679438
UniProtP46598|HSP90_CANAL Heat shock protein 90 homolog (Gene Name=HSP90)

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