Structure of PDB 4xnw Chain C Binding Site BS01

Receptor Information
>4xnw Chain C (length=350) Species: 1501,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSFKCALTKTGFQFYYLPAVYILVFIIGFLGNSVAIWMFVFHMKPWSGIS
VYMFNLALADFLYVLTLPALIFYYFNKTDWIFGDAMCKLQRFIFHVNLYG
SILFLTCISAHRYSGVVYPLKSLGRLKKKNAICISVLVWLIVVVAISPIL
FYSGTGVRKNKTITCYDTTSDEYLRSYFIYSMCTTVAMFCVPLVLILGCY
GLIVRALIYKMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIPDDWVCP
LCGVGKDQFEEVEEPLRRKSIYLVIIVLTVFAVSYIPFHVMKTMNLRARL
DFQTPAMCAFNDRVYATYQVTRGLASLNSCVNPILYFLAGDTFRRRLSRA
Ligand information
Ligand ID2ID
InChIInChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
InChIKeyNMVWLEUONAKGCD-SMWKGLLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNc1c2c(nc(n1)I)n(cn2)C3CC(C4(C3C4)COP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385CNc1nc(I)nc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@]4(CO[P](O)(O)=O)C[C@H]34
OpenEye OEToolkits 1.9.2CNc1c2c(nc(n1)I)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385CNc1nc(I)nc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[C]4(CO[P](O)(O)=O)C[CH]34
ACDLabs 12.01O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C4CC34COP(=O)(O)O
FormulaC13 H18 I N5 O8 P2
Name[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
ChEMBLCHEMBL444278
DrugBank
ZINCZINC000003926308
PDB chain4xnw Chain C Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xnw Two disparate ligand-binding sites in the human P2Y1 receptor
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C42 K46 R195 D204 T205 N283 R287 Q291 Y303 Y306
Binding residue
(residue number reindexed from 1)		C5 K9 R158 D167 T168 N295 R299 Q303 Y315 Y318
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xnw, PDBe:4xnw, PDBj:4xnw
PDBsum4xnw
PubMed25822790
UniProtP00268|RUBR_CLOPA Rubredoxin;
P47900|P2RY1_HUMAN P2Y purinoceptor 1 (Gene Name=P2RY1)

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