Structure of PDB 8qee Chain A Binding Site BS01

Receptor Information
>8qee Chain A (length=823) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLFTKVGQFSVENPYKILITTVFSIFVFSFIIFQYATLETDPINLWVSK
NSEKFKEKEYFDDNFGPFYRTEQIFVVNETGPVLSYETLHWWFDVENFIT
EELQSSENIGYQDLCFRPTEDSTCVIESFTQYFQGALPNKDSWKRELQEC
GKFPVNCLPTFQQPLKTNLLFSDDDILNAHAFVVTLLLTNHTQSANRWEE
RLEEYLLDLKVPEGLRISFNTEISLEKELNNNNDISTVAISYLMMFLYAT
WALRRKDGKTRLLLGISGLLIVLASIVCAAGFLTLFGLKSTLIIAEVIPF
LILAIGIDNIFLITHEYDRNCEQKPEYSIDQKIISAIGRMSPSILMSLLC
QTGCFLIAAFVTMPAVHNFAIYSTVSVIFNGVLQLTAYVSILSLYEKRSN
YKQFLKTFYFKMLTQKRLIIIIFSAWFFTSLVFLPEIQFGLDQTLAVPQD
SYLVDYFKDVYSFLNVGPPVYMVVKNLDLTKRQNQQKICGKFTTCERDSL
ANVLEQERHRSTITEPLANWLDDYFMFLNPQNDQCCRLKKGTDEVCPPSF
PSRRCETCFQQGSWNYNMSGFPEGKDFMEYLSIWINAPSDPCPLGGRAPY
STALVYNETSVSASVFRTAHHPLRSQKDFIQAYSDGVRISSSFPELDMFA
YSPFYIFFVQYQTLGPLTLKLIGSAIILIFFISSVFLQNIRSSFLLALVV
TMIIVDIGALMALLGISLNAVSLVNLIICVGLGVEFCVHIVRSFTVVPSE
TKKDANSRVLYSLNTIGESVIKGITLTKFIGVCVLAFAQSKIFDVFYFRM
WFTLIIVAALHALLFLPALLSLF
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 chain8qee 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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PDB8qee Conformational changes in the Niemann-Pick Type C1 protein NCR1 drive sterol translocation through the glycocalyx
Resolution2.43 Å
Binding residue
(original residue number in PDB)		W370 L548 I616 Q776 V793 F962 F987 F990 F991
Binding residue
(residue number reindexed from 1)		W47 L225 I293 Q443 V460 F629 F654 F657 F658
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:8qee, PDBe:8qee, PDBj:8qee
PDBsum8qee
PubMed38568972
UniProtQ12200|NPC1_YEAST NPC intracellular sterol transporter 1-related protein 1 (Gene Name=NCR1)

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