Structure of PDB 5olo Chain A Binding Site BS01

Receptor Information
>5olo Chain A (length=385) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSL
AAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAI
AIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQ
PKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYL
RIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKATHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLER
ARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLM
YLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand ID9XW
InChIInChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
InChIKeyXNBRWUQWSKXMPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOCC4)OC)O
CACTVS 3.385COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
FormulaC19 H26 N4 O4 S
Name~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
ChEMBLCHEMBL2105747
DrugBankDB12203
ZINCZINC000013986943
PDB chain5olo Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5olo Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A63 I66 F168 E169 L249 H250 N253 T256
Binding residue
(residue number reindexed from 1)		A65 I68 F170 E171 L329 H330 N333 T336
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001609 G protein-coupled adenosine receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0001973 G protein-coupled adenosine receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5olo, PDBe:5olo, PDBj:5olo
PDBsum5olo
PubMed29311713
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

[Back to BioLiP]