Structure of PDB 8qec Chain A Binding Site BS04

Receptor Information
>8qec 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 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 chain8qec Chain A Residue 1203 [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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PDB8qec 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 G998 T1001 L1002 I1005
Binding residue
(residue number reindexed from 1)		L712 I715 G943 T946 L947 I950
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:8qec, PDBe:8qec, PDBj:8qec
PDBsum8qec
PubMed38568972
UniProtQ12200|NPC1_YEAST NPC intracellular sterol transporter 1-related protein 1 (Gene Name=NCR1)

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