Structure of PDB 1q84 Chain A Binding Site BS01

Receptor Information
>1q84 Chain A (length=536) 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
LARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDG
DFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLIS
RAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDH
NVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIF
GLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTT
AAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLS
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 A Residue 951 [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 L289 S293 Y337 Y341 W439 H447
Binding residue
(residue number reindexed from 1)		Y72 W86 G121 Y124 E202 W281 L284 S288 Y332 Y336 W434 H442
Annotation score1
Binding affinityMOAD: Ki=8900fM
PDBbind-CN: -logKd/Ki=11.05,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) G121 G122 G154 S203 A204 G242 F292 F294 E329 H442
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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