Structure of PDB 8rqq Chain A Binding Site BS08

Receptor Information
>8rqq 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 IDA1H2K
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h10-11,19,21-22H,2-9,12-18H2,1H3/b11-10+/t19-/m0/s1
InChIKeyXTALOCBNHVPVKU-VYENPZKTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCC=CCCCCCC(=O)OCC(CO)O
OpenEye OEToolkits 2.0.7CCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](CO)O
CACTVS 3.385CCCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
CACTVS 3.385CCCCCCCCC/C=C/CCCCCC(=O)OC[C@@H](O)CO
FormulaC20 H38 O4
Name7.10 monoacylglycerol (S-form);
[(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate
ChEMBL
DrugBank
ZINC
PDB chain8rqq Chain A Residue 1209 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8rqq 7.10 MAG. A Novel Host Monoacylglyceride for In Meso (Lipid Cubic Phase) Crystallization of Membrane Proteins
Resolution2.37 Å
Binding residue
(original residue number in PDB)		V57 T65 F70
Binding residue
(residue number reindexed from 1)		V59 T67 F72
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:8rqq, PDBe:8rqq, PDBj:8rqq
PDBsum8rqq
PubMed38585376
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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