Structure of PDB 8c3o Chain A Binding Site BS01

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 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 chain8c3o 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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PDB8c3o Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		S82 Y215 F250 W255 P259 I262 F275
Binding residue
(residue number reindexed from 1)		S28 Y161 F196 W201 P205 I208 F221
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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