Structure of PDB 8qeb Chain A Binding Site BS03

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 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		L767 I770 T1001 L1002 I1005 G1006 I1010 T1034 V1038 G1041
Binding residue
(residue number reindexed from 1)		L709 I712 T943 L944 I947 G948 I952 T976 V980 G983
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)

[Back to BioLiP]