Structure of PDB 4gqt Chain A Binding Site BS01

Receptor Information
>4gqt Chain A (length=209) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENAETFAFQAEIAQLMSLIINTFYSNKEIYLRELISNASDALDKIRYQAL
TEPSELDTGKELFIKITPNKEEKTLTIMDTGIGMTKADLVNNLGTIAKSG
TKAFMEALQAGADISMIGQFGVGFYSAFLVADKVVVTSKNNDDDSYQWES
SAGGSFVVRPFNDPEVTRGTKIVMHIKEDQIDFLEERKIKEIVKKHSQFI
GYPIKLVVE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4gqt Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gqt N-terminal domain of C. elegans Hsp90
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N39 A43 M86 G123 V124 G125 F126
Binding residue
(residue number reindexed from 1)		N37 A41 M84 G121 V122 G123 F124
Annotation score5
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:4gqt, PDBe:4gqt, PDBj:4gqt
PDBsum4gqt
PubMed
UniProtQ18688|HSP90_CAEEL Heat shock protein 90 (Gene Name=daf-21)

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