Structure of PDB 7urd Chain A Binding Site BS02

Receptor Information
>7urd Chain A (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSRQEFFQQLLQGCLLPTAQQGLDQIWLLLAICLACRLLWRLGLPSYLKH
ASTVAGGFFSLYHFFQLHMVWVVLLSLLCYLVLFLCRHSSHRGVFLSVTI
LIYLLMGEMHMVDTVTWHKMRGAQMIVAMKAVSLGFDLDRGEVGTVPSPV
EFMGYLYFVGTIVFGPWISFHSYLQAVQGRPLSCRWLQKVARSLALALLC
LVLSTCVGPYLFPYFIPLNARWLRAYESAVSFHFSNYFVGFLSEATATLA
GAGFTEEKDHLEWDLTVSKPLNVELPRSMVEVVTSWNLPMSYWLNNYVFK
NALRLGTFSAVLVTYAASALLHGFSFHLAAVLLSLAFITYVEHVLRKRLA
RILSACVLSKRCPPDCSHQHRLGLGVRALNLLFGALAIFHLAYLGSLFDV
YGMAYTVHKWSELSWASHWVTFGCWIFYRLIG
Ligand information
Ligand IDO50
InChIInChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
InChIKeyXXYGTCZJJLTAGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c4cnccn4
CACTVS 3.385Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C
ACDLabs 12.01O=C(Nc1ccc(cn1)c1cnccn1)Cc1cc(C)c(nc1)c1ccnc(C)c1
FormulaC23 H20 N6 O
Name2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide
ChEMBLCHEMBL3188386
DrugBankDB12561
ZINCZINC000095930187
PDB chain7urd Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7urd Mechanisms and inhibition of Porcupine-mediated Wnt acylation.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		V297 W300 S305 L308 N309 F313 T328 S332 V345 L408
Binding residue
(residue number reindexed from 1)		V283 W286 S291 L294 N295 F299 T314 S318 V331 L394
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.250: [Wnt protein] O-palmitoleoyl transferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0017147 Wnt-protein binding
GO:1990698 palmitoleoyltransferase activity
Biological Process
GO:0006497 protein lipidation
GO:0009100 glycoprotein metabolic process
GO:0016055 Wnt signaling pathway
GO:0030258 lipid modification
GO:0045234 protein palmitoleylation
GO:0061355 Wnt protein secretion
GO:0099072 regulation of postsynaptic membrane neurotransmitter receptor levels
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0032281 AMPA glutamate receptor complex
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7urd, PDBe:7urd, PDBj:7urd
PDBsum7urd
PubMed35831507
UniProtQ9H237|PORCN_HUMAN Protein-serine O-palmitoleoyltransferase porcupine (Gene Name=PORCN)

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