Structure of PDB 6r4l Chain A Binding Site BS01

Receptor Information
>6r4l Chain A (length=1096) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATCAMYGNCGKKSVFGNELPCPVPRSFEPPVLSDETSKLLVEVCGEEWKE
VRYACCTKDQVVALRDNLQKAQPLISSCPACLKNFNNLFCHFTCAADQGR
FVNITKVEKSKEDKDIVAELDVFMNSSWASEFYDSCKNIKFSATNGYAMD
LIGGGAKNYSQFLKFLGDAKPMLGGSPFQINYKYDLANEEKEWQEFNDEV
YACDDAQYKCACSDCQESCPHLKPLKDGVCKVGPLPCFSLSVLIFYTICA
LFAFMWYYLTNFFNGKLANLFTKVGQFSVENPYKILITTVFSIFVFSFII
FQYATLETDPINLWVSKNSEKFKEKEYFDDNFGPFYRTEQIFVVNETGPV
LSYETLHWWFDVENFITEELQSSENIGYQDLCFRPTEDSTCVIESFTQYF
QGALPNKDSWKRELQECGKFPVNCLPTFQQPLKTNLLFSDDDILNAHAFV
VTLLLTNHTQSANRWEERLEEYLLDLKVPEGLRISFNTEISLEKELNNNN
DISTVAISYLMMFLYATWALRRKDGKTRLLLGISGLLIVLASIVCAAGFL
TLFGLKSTLIIAEVIPFLILAIGIDNIFLITHEYDRNCEQKPEYSIDQKI
ISAIGRMSPSILMSLLCQTGCFLIAAFVTMPAVHNFAIYSTVSVIFNGVL
QLTAYVSILSLYEKRSNYKQITSFLKTFYFKMLTQKRLIIIIFSAWFFTS
LVFLPEIQFGLDQTLAVPQDSYLVDYFKDVYSFLNVGPPVYMVVKNLDLT
KRQNQQKICGKFTTCERDSLANVLEQERHRSTITEPLANWLDDYFMFLNP
QNDQCCRLKKGTDEVCPPSFPSRRCETCFQQGSWNYNMSGFPEGKDFMEY
LSIWINAPSDPCPLGGRAPYSTALVYNETSVSASVFRTAHHPLRSQKDFI
QAYSDGVRISSSFPELDMFAYSPFYIFFVQYQTLGPLTLKLIGSAIILIF
FISSVFLQNIRSSFLLALVVTMIIVDIGALMALLGISLNAVSLVNLIICV
GLGVEFCVHIVRSFTVVPSETKKDANSRVLYSLNTIGESVIKGITLTKFI
GVCVLAFAQSKIFDVFYFRMWFTLIIVAALHALLFLPALLSLFGGE
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 chain6r4l 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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PDB6r4l Structural Insight into Eukaryotic Sterol Transport through Niemann-Pick Type C Proteins.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F391 Y392 Q396 G800 P801 P986
Binding residue
(residue number reindexed from 1)		F335 Y336 Q340 G737 P738 P923
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6r4l, PDBe:6r4l, PDBj:6r4l
PDBsum6r4l
PubMed31543266
UniProtQ12200|NPC1_YEAST NPC intracellular sterol transporter 1-related protein 1 (Gene Name=NCR1)

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