Structure of PDB 1q84 Chain B Binding Site BS01

Receptor Information
>1q84 Chain B (length=531) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPK
RPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWT
PYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRV
GTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGES
AGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLAR
LVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLS
DTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQF
LAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVC
PVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPL
DPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQ
YVSLNLKPLEVRRGLRAQTCAFWNRFLPKLL
Ligand information
Ligand IDTZ4
InChIInChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(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,45,46)/p+1
InChIKeyNAARZDJZGYBXKL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04n2c1c(cccc1)c(c3c2CCCC3)NCCn4nnc(c4)CCCCCC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7
CACTVS 3.341Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N
FormulaC42 H45 N8
Name3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM
ChEMBLCHEMBL455333
DrugBankDB02226
ZINCZINC000038377621
PDB chain1q84 Chain B Residue 952 [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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PDB1q84 Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y72 W86 G121 Y124 E202 W286 S293 Y337 Y341 W439 H447 Y449
Binding residue
(residue number reindexed from 1)		Y69 W83 G118 Y121 E199 W277 S284 Y328 Y332 W430 H438 Y440
Annotation score1
Binding affinityMOAD: Ki=8900fM
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) G118 G119 G151 S200 A201 G239 F288 F290 E325 H438
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0004104 cholinesterase activity

View graph for
Molecular Function
External links
PDB RCSB:1q84, PDBe:1q84, PDBj:1q84
PDBsum1q84
PubMed14757816
UniProtP21836|ACES_MOUSE Acetylcholinesterase (Gene Name=Ache)

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