Structure of PDB 2vw5 Chain D Binding Site BS01

Receptor Information
>2vw5 Chain D (length=214) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSL
SDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSG
TKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWES
NAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEF
VAYPIQLVVTKEVE
Ligand information
Ligand IDBC6
InChIInChI=1S/C28H42N2O6/c1-16-10-21-13-22(15-23(31)14-21)30-27(33)18(3)9-7-8-17(2)26(36-28(29)34)20(5)12-19(4)25(32)24(11-16)35-6/h9,12-17,19,24-26,31-32H,7-8,10-11H2,1-6H3,(H2,29,34)(H,30,33)/b18-9+,20-12+/t16-,17+,19+,24+,25-,26-/m1/s1
InChIKeyRMHMHRXSAMJROO-HZZPTFRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)C)c2
CACTVS 3.341CO[CH]1C[CH](C)Cc2cc(O)cc(NC(=O)C(=CCC[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)c2
ACDLabs 10.04O=C(OC2C(=CC(C)C(O)C(OC)CC(C)Cc1cc(cc(O)c1)NC(=O)C(=CCCC2C)C)C)N
OpenEye OEToolkits 1.5.0C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C[C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1OC(=O)N)/C)C)O)OC)C)/C
OpenEye OEToolkits 1.5.0CC1CCC=C(C(=O)Nc2cc(cc(c2)O)CC(CC(C(C(C=C(C1OC(=O)N)C)C)O)OC)C)C
FormulaC28 H42 N2 O6
Name(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate
ChEMBLCHEMBL493080
DrugBank
ZINCZINC000033969094
PDB chain2vw5 Chain D Residue 500 [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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PDB2vw5 Optimizing Natural Products by Biosynthetic Engineering: Discovery of Nonquinone Hsp90 Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N37 D40 A41 K44 D79 N92 G121 V122 F124
Binding residue
(residue number reindexed from 1)		N37 D40 A41 K44 D79 N92 G121 V122 F124
Annotation score1
Binding affinityMOAD: Kd=3nM
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:2vw5, PDBe:2vw5, PDBj:2vw5
PDBsum2vw5
PubMed18800759
UniProtP02829|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)

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