Structure of PDB 7dfw Chain A Binding Site BS03

Receptor Information
>7dfw Chain A (length=957) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STHTLLGQFFQGWGTWVASWPLTILVLSVIPVVALAAGLVFTELTTDPVE
LWSAPNSQARSEKAFHDQHFGPFFRTNQVILTAPNRSSYRYDSLLLGPKN
FSGILDLDLLLELLELQERLRHLQVWSPEAQRNISLQDICYAPLNPDNTS
LYDCCINSLLQYFQNNRTLLLLTANQTLMGQTSQVDWKDHFLYCANAPLT
FKDGTALALSCMADYGAPVFPFLAIGGYKGKDYSEAEALIMTFSLNNYPA
GDPRLAQAKLWEEAFLEEMRAFQRRMAGMFQVTFMAERSLEDEINRTTAE
DLPIFATSYIVIFLYISLALGSYSSWSRVMVDSKATLGLGGVAVVLGAVM
AAMGFFSYLGIRSSLVILQVVPFLVLSVGADNIFIFVLEYQRLPRRPGEP
REVHIGRALGRVAPSMLLCSLSEAICFFLGALTPMPAVRTFALTSGLAVI
LDFLLQMSAFVALLSLDSKRQEASRLDVCCCVKPQELPPPGQGEGLLLGF
FQKAYAPFLLHWITRGVVLLLFLALFGVSLYSMCHISVGLDQELALPKDS
YLLDYFLFLNRYFEVGAPVYFVTTLGYNFSSEAGMNAICSSAGCNNFSFT
QKIQYATEFPEQSYLAIPASSWVDDFIDWLTPSSCCRLYISGPNKDKFCP
STVNSLNCLKNCMSITMGSVRPSVEQFHKYLPWFLNDRPNIKCPKGGLAA
YSTSVNLTSDGQVLASRFMAYHKPLKNSQDYTEALRAARELAANITADLR
KVPGTDPAFEVFPYTITNVFYEQYLTILPEGLFMLSLCLVPTFAVSCLLL
GLDLRSGLLNLLSIVMILVDTVGFMALWGISYNAVSLINLVSAVGMSVEF
VSHITRSFAISTKPTWLERAKEATISMGSAVFAGVAMTNLPGILVLGLAK
AQLIQIFFFRLNLLITLLGLLHGLVFLPVILSYVGPDVNPALALEQKRAE
EAVAAVM
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(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)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7dfw Chain A Residue 1311 [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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PDB7dfw Structural insights into the mechanism of human NPC1L1-mediated cholesterol uptake.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		E374 Y640 L677 F704
Binding residue
(residue number reindexed from 1)		E43 Y309 L346 F373
Annotation score5
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:7dfw, PDBe:7dfw, PDBj:7dfw
PDBsum7dfw
PubMed34272236
UniProtQ9UHC9|NPCL1_HUMAN NPC1-like intracellular cholesterol transporter 1 (Gene Name=NPC1L1)

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