Structure of PDB 6f7q Chain A Binding Site BS04

Receptor Information

>6f7q 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]

DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKW
SDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAP
KPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG
FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAA
SVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGC
SRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDM
PDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQE
GLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPA
LEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER
RDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLT
LNTESTRIMTKLRAQQCRFWTSFFPKV

Ligand information

Ligand ID

CWQ

InChI

InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1

InChIKey

JJYUCJIZTWRMMC-OAQYLSRUSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O
CACTVS 3.385	C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
OpenEye OEToolkits 2.0.6	C[NH+](C)CCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O
CACTVS 3.385	C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4

Formula

C29 H37 N4 O2

Name

2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium

ChEMBL

DrugBank

ZINC

PDB chain

6f7q Chain B 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	6f7q Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	I462 S466 S507 T508
Binding residue (residue number reindexed from 1)	I460 S464 S505 T506
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.96,Ki=1.09nM

Enzymatic activity

Catalytic site (original residue number in PDB)	G116 G117 G149 S198 A199 Y237 V288 F290 E325 H438
Catalytic site (residue number reindexed from 1)	G114 G115 G147 S196 A197 Y235 V286 F288 E323 H436
Enzyme Commision number	3.1.1.8: cholinesterase.

Gene Ontology

	Molecular Function
GO:0001540	amyloid-beta binding
GO:0003824	catalytic activity
GO:0003990	acetylcholinesterase activity
GO:0004104	cholinesterase activity
GO:0005515	protein binding
GO:0016788	hydrolase activity, acting on ester bonds
GO:0019899	enzyme binding
GO:0033265	choline binding
GO:0042802	identical protein binding
GO:0052689	carboxylic ester hydrolase activity

	Biological Process
GO:0006581	acetylcholine catabolic process
GO:0006805	xenobiotic metabolic process
GO:0007584	response to nutrient
GO:0007612	learning
GO:0008285	negative regulation of cell population proliferation
GO:0009410	response to xenobiotic stimulus
GO:0014016	neuroblast differentiation
GO:0016486	peptide hormone processing
GO:0019695	choline metabolic process
GO:0043279	response to alkaloid
GO:0050783	cocaine metabolic process
GO:0050805	negative regulation of synaptic transmission
GO:0051384	response to glucocorticoid
GO:0051593	response to folic acid

	Cellular Component
GO:0005576	extracellular region
GO:0005615	extracellular space
GO:0005641	nuclear envelope lumen
GO:0005783	endoplasmic reticulum
GO:0005788	endoplasmic reticulum lumen
GO:0005886	plasma membrane
GO:0072562	blood microparticle

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Cellular Component

External links

PDB	RCSB:6f7q, PDBe:6f7q, PDBj:6f7q
PDBsum	6f7q
PubMed	30031971
UniProt	P06276\|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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