Structure of PDB 4xnv Chain A Binding Site BS01

Receptor Information
>4xnv Chain A (length=340) Species: 1501,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFKCALTKTGFQFYYLPAVYILVFIIGFLGNSVAIWMFVFHMKPWSGISV
YMFNLALADFLYVLTLPALIFYYFNKTDWIFGDAMCKLQRFIFHVNLYGS
ILFLTCISAHRYSGVVYPKSLGRLKKKNAICISVLVWLIVVVAISPILFY
SGTGVRKNKTITCYDTTSDEYLRSYFIYSMCTTVAMFCVPLVLILGCYGL
IVRALIYKMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIVCPLCGVGK
DQFEEVEEPLRRKSIYLVIIVLTVFAVSYIPFHVMKTMNLRARLDFQTPA
MCAFNDRVYATYQVTRGLASLNSCVNPILYFLAGDTFRRR
Ligand information
Ligand IDBUR
InChIInChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKeyAHFLGPTXSIRAQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)NC(=O)Nc3cccnc3Oc2c(cccc2)C(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
FormulaC23 H22 F3 N3 O3
Name1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
ChEMBLCHEMBL2333770
DrugBank
ZINCZINC000095588286
PDB chain4xnv Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xnv Two disparate ligand-binding sites in the human P2Y1 receptor
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F62 F66 L102 T103 P105 A106 F119 M123 L126 Q127
Binding residue
(residue number reindexed from 1)		F24 F28 L64 T65 P67 A68 F81 M85 L88 Q89
Annotation score1
Binding affinityMOAD: Ki=161nM
PDBbind-CN: -logKd/Ki=6.79,Ki=161nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0045028 G protein-coupled purinergic nucleotide receptor activity
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
GO:0030168 platelet activation
GO:0043448 alkane catabolic process
GO:0090075 relaxation of muscle
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xnv, PDBe:4xnv, PDBj:4xnv
PDBsum4xnv
PubMed25822790
UniProtP00268|RUBR_CLOPA Rubredoxin;
P47900|P2RY1_HUMAN P2Y purinoceptor 1 (Gene Name=P2RY1)

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