Structure of PDB 8qed Chain A Binding Site BS01

Receptor Information
>8qed Chain A (length=1101) 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
SVIFNGVLQLTAYVSILSLYEKRSNYKQITSFLKTFYFKMLTQKRLIIII
FSAWFFTSLVFLPEIQFGLDQTLAVPQDSYLVDYFKDVYSFLNVGPPVYM
VVKNLDLTKRQNQQKICGKFTTCERDSLANVLEQERHRSTITEPLANWLD
DYFMFLNPQNDQCCRLKKGTDEVCPPSFPSRRCETCFQQGSWNYNMSGFP
EGKDFMEYLSIWINAPSDPCPLGGRAPYSTALVYNETSVSASVFRTAHHP
LRSQKDFIQAYSDGVRISSSFPELDMFAYSPFYIFFVQYQTLGPLTLKLI
GSAIILIFFISSVFLQNIRSSFLLALVVTMIIVDIGALMALLGISLNAVS
LVNLIICVGLGVEFCVHIVRSFTVVPSETKKDANSRVLYSLNTIGESVIK
GITLTKFIGVCVLAFAQSKIFDVFYFRMWFTLIIVAALHALLFLPALLSL
F
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 chain8qed 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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PDB8qed Conformational changes in the Niemann-Pick Type C1 protein NCR1 drive sterol translocation through the glycocalyx
Resolution3.27 Å
Binding residue
(original residue number in PDB)		L369 W370 L548 Q776 A779 F962 F990 F991
Binding residue
(residue number reindexed from 1)		L321 W322 L500 Q721 A724 F907 F935 F936
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:8qed, PDBe:8qed, PDBj:8qed
PDBsum8qed
PubMed38568972
UniProtQ12200|NPC1_YEAST NPC intracellular sterol transporter 1-related protein 1 (Gene Name=NCR1)

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