Structure of PDB 8qeb Chain A Binding Site BS01

Receptor Information
>8qeb Chain A (length=1098) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATCAMYGNCGKKSVFGNELPCPVPRSFEPPVLSDETSKLLVEVCGEEWKE
VRYACCTKDQVVALRDNLQKAQPLISSCPACLKNFNNLFCHFTCAADQGR
FVNITKVEKSKEDKDIVAELDVFMNSSWASEFYDSCKNIKFSATNGYAMD
LIGGGAKNYSQFLKFLGDAKPMLGGSPFQINYKYDLANEEKEWQEFNDEV
YACDDAQYKCACSDCQESCPHLKPLKDGVCKVGPLPCFSLSVLIFYTICA
LFAFMWYYLVFESFNNETNFFNGKLANLFTKVGQFSVENPYKILITTVFS
IFVFSFIIFQYATLETDPINLWVSKNSEKFKEKEYFDDNFGPFYRTEQIF
VVNETGPVLSYETLHWWFDVENFITEELQSSENIGYQDLCFRPTEDSTCV
IESFTQYFQGALPNKDSWKRELQECGKFPVNCLPTFQQPLKTNLLFSDDD
ILNAHAFVVTLLLTNHTQSANRWEERLEEYLLDLKVPEGLRISFNTEISL
EKELNNNNDISTVAISYLMMFLYATWALRRKDGKTRLLLGISGLLIVLAS
IVCAAGFLTLFGLKSTLIIAEVIPFLILAIGIDNIFLITHEYDRNCEQKP
EYSIDQKIISAIGRMSPSILMSLLCQTGCFLIAAFVTMPAVHNFAIYSTV
SVIFNGVLQLTAYVSILSLYEKRSNYKQILKTFYFKMLTQKRLIIIIFSA
WFFTSLVFLPEIQFGLDQTLAVPQDSYLVDYFKDVYSFLNVGPPVYMVVK
NLDLTKRQNQQKICGKFTTCERDSLANVLEQERHRSTITEPLANWLDDYF
MFLNPQNDQCCRLKKGTDEVCPPSFPSRRCETCFQQGSWNYNMSGFPEGK
DFMEYLSIWINAPSDPCPLGGRAPYSTALVYNETSVSASVFRTAHHPLRS
QKDFIQAYSDGVRISSSFPELDMFAYSPFYIFFVQYQTLGPLTLKLIGSA
IILIFFISSVFLQNIRSSFLLALVVTMIIVDIGALMALLGISLNAVSLVN
LIICVGLGVEFCVHIVRSFTVVPSETKKDANSRVLYSLNTIGESVIKGIT
LTKFIGVCVLAFAQSKIFDVFYFRMWFTLIIVAALHALLFLPALLSLF
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain8qeb Chain A Residue 1200 [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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PDB8qeb Conformational changes in the Niemann-Pick Type C1 protein NCR1 drive sterol translocation through the glycocalyx
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W370 L552 E619 L774 Q776 V1054 I1125
Binding residue
(residue number reindexed from 1)		W322 L504 E571 L716 Q718 V996 I1067
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:8qeb, PDBe:8qeb, PDBj:8qeb
PDBsum8qeb
PubMed38568972
UniProtQ12200|NPC1_YEAST NPC intracellular sterol transporter 1-related protein 1 (Gene Name=NCR1)

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