Structure of PDB 5nm4 Chain A Binding Site BS01

Receptor Information
>5nm4 Chain A (length=382) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLA
AADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIA
IDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQP
KEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLR
IFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQ
KAHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERAR
STLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYL
AIVLAHTNSVVNPFIYAYRIREFRQTFRKIIR
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 chain5nm4 Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nm4 Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L94 F177 E178 M186 W351 L354 H355 N358 M375
Binding residue
(residue number reindexed from 1)		L86 F169 E170 M178 W324 L327 H328 N331 M348
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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Biological Process
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Cellular Component
External links
PDB RCSB:5nm4, PDBe:5nm4, PDBj:5nm4
PDBsum5nm4
PubMed28912485
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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