Structure of PDB 2h8m Chain A Binding Site BS01

Receptor Information
>2h8m Chain A (length=215) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDE
NALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIGTSEFLN
KMTEAQTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFS
VIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYV
WSSKTKTVWDWELMN
Ligand information
Ligand IDNEI
InChIInChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1
InChIKeyYEBHQRSEUJCFMN-QMWPFBOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)I)O)O
OpenEye OEToolkits 1.5.0CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)I)O)O
ACDLabs 10.04Ic1nc(c2ncn(c2n1)C3OC(C(=O)NCC)C(O)C3O)N
CACTVS 3.341CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(I)nc23
CACTVS 3.341CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23
FormulaC12 H15 I N6 O4
Name(2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000016052106
PDB chain2h8m Chain A Residue 401 [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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PDB2h8m N-Domain Of Grp94 In Complex With the 2-Iodo-NECA
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A111 G153 M154 N162 F199 Y200
Binding residue
(residue number reindexed from 1)		A38 G80 M81 N89 F118 Y119
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2h8m, PDBe:2h8m, PDBj:2h8m
PDBsum2h8m
PubMed
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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