Structure of PDB 8c4w Chain A Binding Site BS03

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 ID5JK
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKeyOYXZMSRRJOYLLO-RVOWOUOISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
CACTVS 3.385CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.9.2CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
ACDLabs 12.01CC34CCC2C1(CCC(O)CC1=CC(C2C3CCC4C(C)CCCC(C)C)O)C
CACTVS 3.385CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
FormulaC27 H46 O2
Name7alpha-hydroxycholesterol;
(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
ChEMBLCHEMBL497207
DrugBank
ZINCZINC000004096158
PDB chain8c4w Chain A Residue 908 [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)		S81 Y214 K248 F249 H251 W254 P258 I261
Binding residue
(residue number reindexed from 1)		S30 Y163 K197 F198 H200 W203 P207 I210
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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