Structure of PDB 7ezc Chain A Binding Site BS01

Receptor Information
>7ezc Chain A (length=377) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAAD
IAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSNFSLLAIAIDR
YIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQGCGE
GQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLADL
EDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATDFRHGFDIL
VGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVH
AAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTN
SVVNPFIYAYRIREFRQTFRKIIRSHV
Ligand information
Ligand IDUKA
InChIInChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
InChIKeyZOTHAEBAWXWVID-HXEFRTELSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O
CACTVS 3.370CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7
ACDLabs 12.01O=C(NC2CCN(c1ncccc1)CC2)NCCNC(=O)c3nc(c4ncn(c4n3)C5OC(C(=O)NCC)C(O)C5O)NCC(c6ccccc6)c7ccccc7
OpenEye OEToolkits 1.7.0CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O
CACTVS 3.370CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7
FormulaC40 H47 N11 O6
Name6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
ChEMBLCHEMBL1096896
DrugBankDB12691
ZINCZINC000095539256
PDB chain7ezc Chain A Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ezc Crystal structure of a constitutive active mutant of adenosine A 2A receptor.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		S67 T88 L167 F168 E169 M177 W246 L249 N253 T256 M270 Y271 I274 H278
Binding residue
(residue number reindexed from 1)		S65 T86 L156 F157 E158 M166 W316 L319 N323 T326 M340 Y341 I344 H348
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:7ezc, PDBe:7ezc, PDBj:7ezc
PDBsum7ezc
PubMed35546802
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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