Structure of PDB 7c9i Chain C Binding Site BS01

Receptor Information
>7c9i Chain C (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAVFFGCTFVAFGPAFALFLITVAGDPLRVIILVAGAFFWLVSLLLASV
VWFILVHVTDRSDARLQYGLLIFGAAVSVLLQEVFRFAYYKLLKKADEGL
ASLSEDGRSPISIRQMAYVSGLSFGIISGVFSVINILADALGPGVVGIHG
DSPYYFLTSAFLTAAIILLHTFWGVVFFDACERRRYWALGLVVGSHLLTS
GLTFLNPWYEASLLPIYAVTVSMGLWAFITAGGSLRSIQRSLL
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 chain7c9i Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7c9i Structural basis of gamma-secretase inhibition and modulation by small molecule drugs.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y69 G202 L206
Binding residue
(residue number reindexed from 1)		Y68 G201 L205
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0019899 enzyme binding
GO:0030674 protein-macromolecule adaptor activity
GO:0061133 endopeptidase activator activity
Biological Process
GO:0001656 metanephros development
GO:0006509 membrane protein ectodomain proteolysis
GO:0007219 Notch signaling pathway
GO:0007220 Notch receptor processing
GO:0010950 positive regulation of endopeptidase activity
GO:0016485 protein processing
GO:0031293 membrane protein intracellular domain proteolysis
GO:0034205 amyloid-beta formation
GO:0042982 amyloid precursor protein metabolic process
GO:0042987 amyloid precursor protein catabolic process
GO:0043085 positive regulation of catalytic activity
Cellular Component
GO:0000139 Golgi membrane
GO:0005769 early endosome
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0008021 synaptic vesicle
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0032580 Golgi cisterna membrane
GO:0042734 presynaptic membrane
GO:0070765 gamma-secretase complex
GO:0097060 synaptic membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7c9i, PDBe:7c9i, PDBj:7c9i
PDBsum7c9i
PubMed33373587
UniProtQ96BI3|APH1A_HUMAN Gamma-secretase subunit APH-1A (Gene Name=APH1A)

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