Structure of PDB 8c7r Chain A Binding Site BS01

Receptor Information
>8c7r Chain A (length=775) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKD
RCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPE
CPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVY
PTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWG
GQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAF
YSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIF
VGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPK
TIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVAR
KPLDCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMC
DLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFD
LGCTCDDKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYT
ISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPY
LSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVIS
GPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKC
DGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTG
LDFYRKTSRSYSEILTLKTYLHTYE
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 chain8c7r Chain A Residue 901 [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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PDB8c7r Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		L213 Y214 L216 A217 L259 F274 W275 V277 Y306 M512
Binding residue
(residue number reindexed from 1)		L158 Y159 L161 A162 L204 F219 W220 V222 Y251 M449
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:8c7r, PDBe:8c7r, PDBj:8c7r
PDBsum8c7r
PubMed37976710
UniProtQ64610|ENPP2_RAT Autotaxin (Gene Name=Enpp2)

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