Structure of PDB 8c4w Chain A Binding Site BS04

Receptor Information
>8c4w Chain A (length=779) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWE
CTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEI
KVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYM
RPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNH
RWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPS
VYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCV
NVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSK
YDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRW
HVARKPLDCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELY
NVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQ
SEFDLGCTCDDKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLW
TSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFL
FPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGV
NVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQP
ADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIE
HLTGLDFYRKTSRSYSEILTLKTYLHTYE
Ligand information
Ligand IDTIJ
InChIInChI=1S/C24H17NO4/c26-16-10-20(27)24-21(28)12-22(29-23(24)11-16)18-14-25(13-15-6-2-1-3-7-15)19-9-5-4-8-17(18)19/h1-12,14,26-27H,13H2
InChIKeyBMIWEBKOGMVKTC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2cc(c3c2cccc3)C4=CC(=O)c5c(cc(cc5O4)O)O
FormulaC24 H17 N O4
Name5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
ChEMBL
DrugBank
ZINC
PDB chain8c4w Chain A Residue 909 [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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PDB8c4w Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I167 S169 F210 L213 L216 A217 F273 F274 W275 Y306
Binding residue
(residue number reindexed from 1)		I116 S118 F159 L162 L165 A166 F222 F223 W224 Y255
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:8c4w, PDBe:8c4w, PDBj:8c4w
PDBsum8c4w
PubMed37976710
UniProtQ64610|ENPP2_RAT Autotaxin (Gene Name=Enpp2)

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