Structure of PDB 1a4h Chain A Binding Site BS01
Receptor Information
>1a4h Chain A (length=214) Species:
4932
(Saccharomyces cerevisiae) [
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MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSL
SDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSG
TKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWES
NAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEF
VAYPIQLVVTKEVE
Ligand information
Ligand ID
GDM
InChI
InChI=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
InChIKey
QTQAWLPCGQOSGP-KSRBKZBZSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC1CC(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 10.04
O=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 1.5.0
C[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 3.341
CO[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 3.341
CO[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
Formula
C29 H40 N2 O9
Name
GELDANAMYCIN
ChEMBL
CHEMBL278315
DrugBank
DB02424
ZINC
ZINC000100064834
PDB chain
1a4h Chain A Residue 300 [
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Receptor-Ligand Complex Structure
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PDB
1a4h
Identification and structural characterization of the ATP/ADP-binding site in the Hsp90 molecular chaperone
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
N37 D40 A41 K44 D79 N92 K98 G121 V122 F124
Binding residue
(residue number reindexed from 1)
N37 D40 A41 K44 D79 N92 K98 G121 V122 F124
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=5.92,Kd=1.2uM
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
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Biological Process
External links
PDB
RCSB:1a4h
,
PDBe:1a4h
,
PDBj:1a4h
PDBsum
1a4h
PubMed
9230303
UniProt
P02829
|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)
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