Structure of PDB 8qeb Chain A Binding Site BS02

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 IDERG
InChIInChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKeyDNVPQKQSNYMLRS-APGDWVJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.341CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 10.04OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
FormulaC28 H44 O
NameERGOSTEROL
ChEMBLCHEMBL1232562
DrugBankDB04038
ZINCZINC000004084618
PDB chain8qeb Chain A Residue 1201 [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)		N87 K90 F109 L186 S196
Binding residue
(residue number reindexed from 1)		N67 K70 F89 L166 S176
Annotation score4
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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