Structure of PDB 1zwh Chain A Binding Site BS01

Receptor Information
>1zwh 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]
ASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLS
DPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGT
KAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESN
AGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFV
AYPIQLVVTKEVE
Ligand information
Ligand IDRDE
InChIInChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3
InChIKeyDFYGLJKFZQGYPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC
ACDLabs 10.04Clc1cc(c(O)cc1O)C(=O)OCCc2c(OC)c(N)cc(OC)c2OC
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1OC)CCOC(=O)c2cc(c(cc2O)O)Cl)OC)N
FormulaC18 H20 Cl N O7
Name2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE
ChEMBL
DrugBankDB08465
ZINCZINC000036470929
PDB chain1zwh Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zwh Inhibitory Ligands Adopt Different Conformations When Bound to Hsp90 or GRP94: Implications for Paralog-specific Drug Design
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N37 A41 D79 M84 F124 T171 L173
Binding residue
(residue number reindexed from 1)		N36 A40 D78 M83 F123 T170 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1zwh, PDBe:1zwh, PDBj:1zwh
PDBsum1zwh
PubMed
UniProtP02829|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)

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