Structure of PDB 8rqq Chain A Binding Site BS12

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 1215 [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)		P248 P266 W268 L269 L276
Binding residue
(residue number reindexed from 1)		P331 P349 W351 L352 L359
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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