Structure of PDB 2xuj Chain A Binding Site BS01

Receptor Information

>2xuj Chain A (length=537) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPP
EPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLN
VWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMN
YRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLF
GESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATL
LARLVGCPPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVD
GDFLSDTPEALINTGDFQDLQVLVGVVKDEGSAFLVYGVPGFSKDNESLI
SRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGD
HNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFI
FGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYT
TAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLS

Ligand information

Ligand ID

TZ5

InChI

InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1

InChIKey

ISUOMOOYAOQQPZ-UHFFFAOYSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N
ACDLabs 10.04	n2c1c(cccc1)c(c3c2CCCC3)NCCn4nncc4CCCCCC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7
CACTVS 3.341	Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1

Formula

C42 H45 N8

Name

3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM

PDB chain

2xuj Chain A Residue 1544 [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	2xuj Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
Resolution	2.65 Å
Binding residue (original residue number in PDB)	Y72 W86 G121 E202 W286 A337 F338 Y341 G342 W439 H447
Binding residue (residue number reindexed from 1)	Y72 W86 G121 E202 W282 A333 F334 Y337 G338 W435 H443
Annotation score	1
Binding affinity	BindingDB: Ki=0.410nM,Kd=0.00041nM

Enzymatic activity

Catalytic site (original residue number in PDB)	G121 G122 G154 S203 A204 G242 F297 F299 E334 H447
Catalytic site (residue number reindexed from 1)	G121 G122 G154 S203 A204 G242 F293 F295 E330 H443
Enzyme Commision number	3.1.1.7: acetylcholinesterase.

Gene Ontology

	Molecular Function
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:0001919	regulation of receptor recycling
GO:0002076	osteoblast development
GO:0006581	acetylcholine catabolic process
GO:0007155	cell adhesion
GO:0031623	receptor internalization
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:0005794	Golgi apparatus
GO:0005886	plasma membrane
GO:0009986	cell surface
GO:0016020	membrane
GO:0031594	neuromuscular junction
GO:0045202	synapse
GO:0048471	perinuclear region of cytoplasm
GO:0098552	side of membrane

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Cellular Component

External links

PDB	RCSB:2xuj, PDBe:2xuj, PDBj:2xuj
PDBsum	2xuj
PubMed	21090615
UniProt	P21836\|ACES_MOUSE Acetylcholinesterase (Gene Name=Ache)

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