Structure of PDB 3qak Chain A Binding Site BS01

Receptor Information
>3qak Chain A (length=444) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAAD
IAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDR
YIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQGCGE
GQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLNIF
EMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNT
NGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVF
QMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFR
TGTWDAYRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSH
APLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVL
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 chain3qak Chain A Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3qak Structure of an agonist-bound human A2A adenosine receptor.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		T88 F168 E169 M177 W246 N253 T256 H264 L267 M270 Y271 I274 S277 H278
Binding residue
(residue number reindexed from 1)		T86 F157 E158 M166 W382 N389 T392 H400 L403 M406 Y407 I410 S413 H414
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.32,Ki=4.75nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E207 D216
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qak, PDBe:3qak, PDBj:3qak
PDBsum3qak
PubMed21393508
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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