Structure of PDB 6h12 Chain B Binding Site BS01

Receptor Information
>6h12 Chain B (length=532) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKP
WSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPS
PRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAF
GFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGG
ASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLN
CNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPT
SLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFM
SGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICP
LMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLV
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFI
DLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDFJK
InChIInChI=1S/C37H41N9O3/c47-36-28-10-7-13-31(34(28)32-14-5-6-18-46(32)36)41-37(48)42-33-20-24(15-16-38-33)22-49-23-25-21-45(44-43-25)19-17-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,15-16,20-21,27,30,32,39H,2,4-6,9,12,14,17-19,22-23H2,(H2,38,41,42,48)/t27?,30?,32-/m1/s1
InChIKeyUJAHYENXDKLQNE-TXKQGMEVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)NC(=O)Nc3cc(ccn3)COCc4cn(nn4)CCNC5=C6C=CC=CC6=NC7C5CCCC7)[C@H]8CCCCN8C2=O
CACTVS 3.385O=C(Nc1cc(COCc2cn(CCNC3=C4C=CC=CC4=N[CH]5CCCC[CH]35)nn2)ccn1)Nc6cccc7C(=O)N8CCCC[CH]8c67
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)NC(=O)Nc3cc(ccn3)COCc4cn(nn4)CCNC5=C6C=CC=CC6=NC7C5CCCC7)C8CCCCN8C2=O
CACTVS 3.385O=C(Nc1cc(COCc2cn(CCNC3=C4C=CC=CC4=N[C@@H]5CCCC[C@H]35)nn2)ccn1)Nc6cccc7C(=O)N8CCCC[C@@H]8c67
FormulaC37 H41 N9 O3
Name1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain6h12 Chain B Residue 619 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h12 Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W84 Y121 W279 D285 S286 F330 G335 W432 H440
Binding residue
(residue number reindexed from 1)		W81 Y118 W276 D282 S283 F327 G332 W429 H437
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G118 G119 S200 A201 E327 H440
Catalytic site (residue number reindexed from 1) G115 G116 S197 A198 E324 H437
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0001507 acetylcholine catabolic process in synaptic cleft
GO:0006581 acetylcholine catabolic process
GO:0019695 choline metabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005886 plasma membrane
GO:0043083 synaptic cleft
GO:0045202 synapse
GO:0098552 side of membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6h12, PDBe:6h12, PDBj:6h12
PDBsum6h12
PubMed30798053
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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