Structure of PDB 6cjp Chain A Binding Site BS01

Receptor Information
>6cjp 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]
LYFQGETHEFTAEISQLMSLIINTVYSNKEIFLRELISNASDALDKIRYQ
ALSDPSQLESEPELFIRIIPQKDQKVLEIRDSGIGMTKADLVNNLGTIAK
SGTKSFMEALSAGADVSMIGQFGVGFYSLFLVADHVQVISKHNDDEQYVW
ESNGKFTVTLDETNERLGRGTMLRLFLKEDQLEYLEEKRIKEVVKKHSEF
VAYPIQLVVTKEVE
Ligand information
Ligand IDF5S
InChIInChI=1S/C26H27NO7/c1-16-11-24-23(34-24)6-4-3-5-19(27-32-15-17-7-9-21(31-2)10-8-17)12-18-13-20(28)14-22(29)25(18)26(30)33-16/h3-10,13-14,16,23-24,28-29H,11-12,15H2,1-2H3/b5-3+,6-4-,27-19-/t16-,23-,24-/m1/s1
InChIKeyPACPIEIVCXUTPG-XVFAOPLPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2/C(C=CC=CC1C(O1)CC(OC(c3c(O)cc(cc23)O)=O)C)=N\OCc4ccc(OC)cc4
OpenEye OEToolkits 2.0.6CC1CC2C(O2)C=CC=CC(=NOCc3ccc(cc3)OC)Cc4cc(cc(c4C(=O)O1)O)O
CACTVS 3.385COc1ccc(CO/N=C/2Cc3cc(O)cc(O)c3C(=O)O[C@H](C)C[C@H]4O[C@@H]4/C=C\C=C/2)cc1
OpenEye OEToolkits 2.0.6C[C@@H]1C[C@@H]2C(O2)/C=C\C=C\C(=N\OCc3ccc(cc3)OC)\Cc4cc(cc(c4C(=O)O1)O)O
CACTVS 3.385COc1ccc(CON=C2Cc3cc(O)cc(O)c3C(=O)O[CH](C)C[CH]4O[CH]4C=CC=C2)cc1
FormulaC26 H27 N O7
Name(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
ChEMBL
DrugBank
ZINC
PDB chain6cjp 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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PDB6cjp Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L37 N40 D43 A44 K47 D82 M87 N95 G126 F127 L130 T174 L176
Binding residue
(residue number reindexed from 1)		L36 N39 D42 A43 K46 D81 M86 N94 G125 F126 L129 T171 L173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.11,Ki=7.7nM
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:6cjp, PDBe:6cjp, PDBj:6cjp
PDBsum6cjp
PubMed30679438
UniProtP46598|HSP90_CANAL Heat shock protein 90 homolog (Gene Name=HSP90)

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