Structure of PDB 8c3o Chain A Binding Site BS02

Receptor Information
>8c3o Chain A (length=794) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISGSCKGRCFELQEAGPPDCRCDNLCKSYTSCCHDFDELCLKTARGWECT
KDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKA
AECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRP
VYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRW
WGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVY
AFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNV
IFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYD
PKAIIAALTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHV
ARKPLDVYKCFFQGDHGFDNKVNSMQTVFVGYGSTFKYKTKVPPFENIEL
YNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPEEVTRPNYPGIMYL
QSDFDLGCTCDDPKNKLDELNKRLHTKERHLLYGRPAVLYRTRYDILYHT
DFESGYSEIFLMPLWTSYTVSKQAEVSSVPDHLTSCVRPDVRVSPSFSQN
CLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWNYF
QRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEGSSIPVPT
HYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSSEDESKWV
EELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTYE
Ligand information
Ligand IDT8R
InChIInChI=1S/C22H21NO4/c1-2-3-6-9-23-13-16(15-7-4-5-8-17(15)23)20-12-19(26)22-18(25)10-14(24)11-21(22)27-20/h4-5,7-8,10-13,24-25H,2-3,6,9H2,1H3
InChIKeyRZGZFONKKPMOLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4ccccc14
OpenEye OEToolkits 2.0.7CCCCCn1cc(c2c1cccc2)C3=CC(=O)c4c(cc(cc4O3)O)O
FormulaC22 H21 N O4
Name5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
ChEMBL
DrugBank
ZINC
PDB chain8c3o Chain A Residue 902 [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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PDB8c3o Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		L214 Y215 W255 F275 W276 Y307
Binding residue
(residue number reindexed from 1)		L160 Y161 W201 F221 W222 Y253
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.39: alkylglycerophosphoethanolamine phosphodiesterase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0005044 scavenger receptor activity
GO:0016787 hydrolase activity
GO:0030247 polysaccharide binding
GO:0046872 metal ion binding
Biological Process
GO:0006955 immune response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8c3o, PDBe:8c3o, PDBj:8c3o
PDBsum8c3o
PubMed37976710
UniProtQ13822|ENPP2_HUMAN Autotaxin (Gene Name=ENPP2)

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