Structure of PDB 9ent Chain A Binding Site BS01

Receptor Information
>9ent 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]
GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKD
RCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPE
CPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVY
PTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWG
GQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAF
YSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIF
VGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSIKYDPKTII
ANLTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPL
DVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIEL
YNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYL
QSEFDLGCTCDDKKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEI
FLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQ
MSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYA
SERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSC
LDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTA
RVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYE
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 chain9ent 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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PDB9ent In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L78 Y214 K248 F249 H251 W254 P258 W260 F274
Binding residue
(residue number reindexed from 1)		L23 Y159 K193 F194 H196 W199 P203 W205 F219
Annotation score1
External links
PDB RCSB:9ent, PDBe:9ent, PDBj:9ent
PDBsum9ent
PubMed39008358
UniProtQ64610|ENPP2_RAT Autotaxin (Gene Name=Enpp2)

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