Structure of PDB 7e3h Chain A Binding Site BS01

Receptor Information

>7e3h Chain A (length=527) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPK
QPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWT
PYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRV
GAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGES
AGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAH
LVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLS
DTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEF
LAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVC
PVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPL
DPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPQWPPYTAGAQQYVSLDL
RPLEVRRGLRAQACAFWNRFLPKLLSA

Ligand information

Ligand ID

E20

InChI

InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1

InChIKey

ADEBPBSSDYVVLD-HXUWFJFHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4ccccc4
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4
ACDLabs 10.04	O=C2c1cc(OC)c(OC)cc1CC2CC4CCN(Cc3ccccc3)CC4
CACTVS 3.341	COc1cc2C[CH](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
CACTVS 3.341	COc1cc2C[C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC

Formula

C24 H29 N O3

Name

1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE;
E2020

PDB chain

7e3h Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7e3h Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery
Resolution	2.45 Å
Binding residue (original residue number in PDB)	Y72 W86 Y124 E202 W286 F295 Y337 F338 Y341 H447
Binding residue (residue number reindexed from 1)	Y69 W83 Y121 E199 W277 F286 Y328 F329 Y332 H438
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.1.7: acetylcholinesterase.

Gene Ontology

	Molecular Function
GO:0001540	amyloid-beta binding
GO:0003990	acetylcholinesterase activity
GO:0004104	cholinesterase activity
GO:0005515	protein binding
GO:0005518	collagen binding
GO:0016787	hydrolase activity
GO:0017171	serine hydrolase activity
GO:0042166	acetylcholine binding
GO:0042802	identical protein binding
GO:0042803	protein homodimerization activity
GO:0043236	laminin binding
GO:0052689	carboxylic ester hydrolase activity

	Biological Process
GO:0001507	acetylcholine catabolic process in synaptic cleft
GO:0001919	regulation of receptor recycling
GO:0002076	osteoblast development
GO:0006581	acetylcholine catabolic process
GO:0007155	cell adhesion
GO:0007399	nervous system development
GO:0007416	synapse assembly
GO:0031623	receptor internalization
GO:0032223	negative regulation of synaptic transmission, cholinergic
GO:0042982	amyloid precursor protein metabolic process
GO:0050714	positive regulation of protein secretion
GO:0060041	retina development in camera-type eye
GO:0095500	acetylcholine receptor signaling pathway
GO:0120162	positive regulation of cold-induced thermogenesis

	Cellular Component
GO:0005576	extracellular region
GO:0005604	basement membrane
GO:0005615	extracellular space
GO:0005634	nucleus
GO:0005794	Golgi apparatus
GO:0005886	plasma membrane
GO:0009986	cell surface
GO:0016020	membrane
GO:0031594	neuromuscular junction
GO:0043083	synaptic cleft
GO:0045202	synapse
GO:0048471	perinuclear region of cytoplasm
GO:0098552	side of membrane

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Molecular Function

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Cellular Component

External links

PDB	RCSB:7e3h, PDBe:7e3h, PDBj:7e3h
PDBsum	7e3h
PubMed
UniProt	P22303\|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)

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