Structure of PDB 1qye Chain A Binding Site BS01

Receptor Information
>1qye Chain A (length=225) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLT
DENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGT
SEFLNKMTEAQEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQH
IWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKY
SQFINFPIYVWSSKTKTVWDWELMN
Ligand information
Ligand IDCDY
InChIInChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1
InChIKeyFNLILOONPKMGST-NTSWFWBYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1nc(c2ncn(c2n1)C3OC(CC3)CO)N
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[CH]3CC[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3CCC(O3)CO)Cl)N
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[C@H]3CC[C@@H](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3CC[C@H](O3)CO)Cl)N
FormulaC10 H12 Cl N5 O2
Name2-CHLORODIDEOXYADENOSINE
ChEMBL
DrugBankDB02103
ZINCZINC000001614293
PDB chain1qye Chain A Residue 338 [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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PDB1qye Structure of the N-terminal Domain of GRP94. Basis for Ligand Specificity and Regulation
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A111 G153 M154 N162
Binding residue
(residue number reindexed from 1)		A40 G82 M83 N91
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:1qye, PDBe:1qye, PDBj:1qye
PDBsum1qye
PubMed12970348
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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