Structure of PDB 7n4u Chain B Binding Site BS02

Receptor Information
>7n4u Chain B (length=953) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THTLLGQFFQGWGTWVASWPLTILVLSVIPVVALAAGLVFTELTTDPVEL
WSAPNSQARSEKAFHDQHFGPFFRTNQVILTAPNRSSYRYDSLLLGPKNF
SGILDLDLLLELLELQERLRHLQVWSPEAQRNISLQDICYAPLNPDNTSL
YDCCINSLLQYFQNNRTLLLLTANQTLMGQTSQVDWKDHFLYCANAPLTF
KDGTALALSCMADYGAPVFPFLAIGGYKGKDYSEAEALIMTFSLNNYPAG
DPRLAQAKLWEEAFLEEMRAFQRRMAGMFQVTFMAERSLEDEINRTTAED
LPIFATSYIVIFLYISLALGSYSSWSRVMVDSKATLGLGGVAVVLGAVMA
AMGFFSYLGIRSSLVILQVVPFLVLSVGADNIFIFVLEYQRLPRRPGEPR
EVHIGRALGRVAPSMLLCSLSEAICFFLGALTPMPAVRTFALTSGLAVIL
DFLLQMSAFVALLSLDSKRQEASRLDVCCCVKPQELPPPGQGEGLLLGFF
QKAYAPFLLHWITRGVVLLLFLALFGVSLYSMCHISVGLDQELALPKDSY
LLDYFLFLNRYFEVGAPVYFVTTLGYNFSSEAGMNAICSSAGCNNFSFTQ
KIQYATEFPEQSYLAIPASSWVDDFIDWLTPSSCCRLYISGPNKDKFCPS
TVNSLNCLKNCMSITMGSVRPSVEQFHKYLPWFLNDRPNIKCPKGGLAAY
STSVNLTSDGQVLTSRFMAYHKPLKNSQDYTEALRAARELAANITADLRK
VPGTDPAFEVFPYTITNVFYEQYLTILPEGLFMLSLCLVPTFAVSCLLLG
LDLRSGLLNLLSIVMILVDTVGFMALWGISYNAVSLINLVSAVGMSVEFV
SHITRSFAISTKPTWLERAKEATISMGSAVFAGVAMTNLPGILVLGLAKA
QLIQIFFFRLNLLITLLGLLHGLVFLPVILSYVGPDVNPALALEQKRAEE
AVA
Ligand information
Ligand IDVIV
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKeyGVJHHUAWPYXKBD-IEOSBIPESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C
ACDLabs 10.04Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
CACTVS 3.341CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC29 H50 O2
Name(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL
ChEMBLCHEMBL47
DrugBankDB00163
ZINCZINC000004095858
PDB chain7n4u Chain B Residue 1608 [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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PDB7n4u Structures of dimeric human NPC1L1 provide insight into mechanisms for cholesterol absorption.
Resolution3.34 Å
Binding residue
(original residue number in PDB)		W383 T407 L621 Q873 L890 F1101
Binding residue
(residue number reindexed from 1)		W51 T75 L289 Q541 L558 F769
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005319 lipid transporter activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7n4u, PDBe:7n4u, PDBj:7n4u
PDBsum7n4u
PubMed34407950
UniProtQ9UHC9|NPCL1_HUMAN NPC1-like intracellular cholesterol transporter 1 (Gene Name=NPC1L1)

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