Structure of PDB 4pxz Chain A Binding Site BS01

Receptor Information
>4pxz Chain A (length=392) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLK
NTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISF
LGLITIDRYQKTTRPPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRD
KNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRS
YVRTADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPP
KLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKT
TRNAYIQKYLRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQ
TRDVFDCTAENTLFYVKESTLWLTSLNACLNPFIYFFLCKSF
Ligand information
Ligand ID6AD
InChIInChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKeyWLMZTKAZJUWXCB-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)O)O)O)N
OpenEye OEToolkits 1.7.6CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
CACTVS 3.385CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1
CACTVS 3.385CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
FormulaC11 H17 N5 O10 P2 S
Name2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate);
2-methylthio-adenosine-5'-diphosphate
ChEMBLCHEMBL435402
DrugBank
ZINCZINC000003995387
PDB chain4pxz 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pxz Agonist-bound structure of the human P2Y12 receptor
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R93 C97 S101 V102 Y105 S156 N159 C175 K179 H187 V190 N191 C194 R256 Y259 Q263 K280
Binding residue
(residue number reindexed from 1)		R79 C83 S87 V88 Y91 S137 N140 C156 K160 H168 V171 N172 C175 R343 Y346 Q350 K367
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pxz, PDBe:4pxz, PDBj:4pxz
PDBsum4pxz
PubMed24784220
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9H244|P2Y12_HUMAN P2Y purinoceptor 12 (Gene Name=P2RY12)

[Back to BioLiP]