Structure of PDB 4py0 Chain A Binding Site BS01

Receptor Information
>4py0 Chain A (length=389) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLK
NTVISDLLMILTFPFKILSDAKTGPLRTFVCQVTSVIFYFTMYISISFLG
LITIDRYQKTTRPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNV
KKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVR
TADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLE
DKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRN
AYIQKYLRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRD
VFDCTAENTLFYVKESTLWLTSLNACLNPFIYFFLCKSF
Ligand information
Ligand ID6AT
InChIInChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKeyXNOBOKJVOTYSJV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.385CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1
OpenEye OEToolkits 1.7.6CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.385CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
FormulaC11 H18 N5 O13 P3 S
Name2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate);
2-methylthio-adenosine-5'-triphosphate
ChEMBLCHEMBL336208
DrugBank
ZINCZINC000003995334
PDB chain4py0 Chain A Residue 1201 [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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PDB4py0 Agonist-bound structure of the human P2Y12 receptor
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R93 C97 S101 Y105 S156 N159 K174 C175 K179 H187 V190 N191 C194 R256 Y259 Q263 K280
Binding residue
(residue number reindexed from 1)		R77 C81 S85 Y89 S134 N137 K152 C153 K157 H165 V168 N169 C172 R340 Y343 Q347 K364
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:0020037 heme binding
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:0007194 negative regulation of adenylate cyclase activity
GO:0007596 blood coagulation
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:4py0, PDBe:4py0, PDBj:4py0
PDBsum4py0
PubMed24784220
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9H244|P2Y12_HUMAN P2Y purinoceptor 12 (Gene Name=P2RY12)

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