Structure of PDB 9eu5 Chain A Binding Site BS01

Receptor Information
>9eu5 Chain A (length=785) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSCKGRCFELQEAGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKD
RCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPE
CPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVY
PTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWG
GQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAF
YSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIF
VGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPK
TIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVAR
KPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFEN
IELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGI
MYLQSEFDLGCTCDKGSAKERHLLYGRPAVLYRTSYDILYHTDFESGYSE
IFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDK
QMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKY
ASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITS
CLDFTQPADKCDGPLSVSSFILPHRPDNDESCASSEDESKWVEELMKMHT
ARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTY
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 chain9eu5 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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PDB9eu5 In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L78 S81 Y214 K248 F249 H251 W254 P258 I261 F274
Binding residue
(residue number reindexed from 1)		L23 S26 Y159 K193 F194 H196 W199 P203 I206 F219
Annotation score1
External links
PDB RCSB:9eu5, PDBe:9eu5, PDBj:9eu5
PDBsum9eu5
PubMed39008358
UniProtQ64610|ENPP2_RAT Autotaxin (Gene Name=Enpp2)

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