Structure of PDB 2weq Chain A Binding Site BS01

Receptor Information
>2weq Chain A (length=213) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASETFEFQAEITQLMSLIINTVYSNKEIFLREIVSNASDALDKIRYKSLS
DPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGT
KAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESN
AGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFV
AYPIQLVVTKEVE
Ligand information
Ligand IDGDM
InChIInChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
InChIKeyQTQAWLPCGQOSGP-KSRBKZBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
ACDLabs 10.04O=C1C(OC)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
OpenEye OEToolkits 1.5.0C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]([C@H](\C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\C)OC)OC(=O)N)/C)C)O)OC
CACTVS 3.341CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1O)C)C)C2=O
CACTVS 3.341CO[CH]1C[CH](C)CC2=C(OC)C(=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O
FormulaC29 H40 N2 O9
NameGELDANAMYCIN
ChEMBLCHEMBL278315
DrugBankDB02424
ZINCZINC000100064834
PDB chain2weq Chain A Residue 1215 [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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PDB2weq Structural Basis of the Radicicol Resistance Displayed by a Fungal Hsp90
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N37 D40 A41 K44 E88 N92 L93 K98 G121 V122 F124
Binding residue
(residue number reindexed from 1)		N36 D39 A40 K43 E87 N91 L92 K97 G120 V121 F123
Annotation score1
Binding affinityMOAD: Kd=1.27uM
PDBbind-CN: -logKd/Ki=5.90,Kd=1.27uM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2weq, PDBe:2weq, PDBj:2weq
PDBsum2weq
PubMed19236053
UniProtP02829|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)

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