Structure of PDB 6lpk Chain A Binding Site BS01

Receptor Information
>6lpk Chain A (length=390) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSL
AAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAI
AIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQ
PKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYL
RIFLAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKY
LERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPL
WLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHV
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 chain6lpk Chain A Residue 2401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lpk Isoprenoid-chained lipid EROCOC 17+4 : a new matrix for membrane protein crystallization and a crystal delivery medium in serial femtosecond crystallography.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L85 F168 E169 M177 L249 H250 N253 L267 M270
Binding residue
(residue number reindexed from 1)		L87 F170 E171 M179 L332 H333 N336 L350 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:6lpk, PDBe:6lpk, PDBj:6lpk
PDBsum6lpk
PubMed33168855
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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