Structure of PDB 4ntj Chain A Binding Site BS01

Receptor Information
>4ntj Chain A (length=369) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKN
TVISDLLMILTFPFKILSDAKLLRTFVCQVTSVIFYFTMYISISFLGLIT
IDRYQKTTRPFKTKNLLGAKILSVVIWAFMFLLSLPNMILKSEFGLVWHE
IVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTADLEDNWETLNDNLK
VIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDFRHGFDILVGQIDDA
LKLANEGKVKEAQAAAEQLKTTRNAYIQKYLRGVGKVRKKVNVKVFIIIA
VFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACL
NPFIYFFLCKSFRNSLISM
Ligand information
Ligand IDAZJ
InChIInChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
InChIKeyNEMHKCNXXRQYRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N
CACTVS 3.385CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3
ACDLabs 12.01O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc1C#N)C)CC2)Cc3ccccc3
FormulaC23 H26 N4 O5 S
Nameethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
ChEMBLCHEMBL2419490
DrugBank
ZINCZINC000096283078
PDB chain4ntj 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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PDB4ntj Structure of the human P2Y12 receptor in complex with an antithrombotic drug
Resolution2.62 Å
Binding residue
(original residue number in PDB)		V102 Y105 F106 Y109 S156 N159 V190 N191 C194 R256 Y259 K280
Binding residue
(residue number reindexed from 1)		V83 Y86 F87 Y90 S134 N137 V152 N153 C156 R313 Y316 K337
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.36,Ki=43.9nM
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:4ntj, PDBe:4ntj, PDBj:4ntj
PDBsum4ntj
PubMed24670650
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9H244|P2Y12_HUMAN P2Y purinoceptor 12 (Gene Name=P2RY12)

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