Structure of PDB 5nm2 Chain A Binding Site BS01

Receptor Information
>5nm2 Chain A (length=388) 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
QKMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKY
LERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPL
WLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand IDZMA
InChIInChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
InChIKeyPWTBZOIUWZOPFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O
ACDLabs 10.04n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N
CACTVS 3.341Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4
FormulaC16 H15 N7 O2
Name4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
ChEMBLCHEMBL113142
DrugBankDB08770
ZINCZINC000000005258
PDB chain5nm2 Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nm2 Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Resolution1.948 Å
Binding residue
(original residue number in PDB)		L85 F168 E169 M177 W246 L249 H250 N253 H264 M270
Binding residue
(residue number reindexed from 1)		L87 F170 E171 M179 W329 L332 H333 N336 H347 M353
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5nm2, PDBe:5nm2, PDBj:5nm2
PDBsum5nm2
PubMed28912485
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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