Structure of PDB 1gpn Chain A Binding Site BS01

Receptor Information
>1gpn Chain A (length=529) 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
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSKWPLFTTKEQKFIDLN
TEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDHUB
InChIInChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
InChIKeyYYWGABLTRMRUIT-HWWQOWPSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
CACTVS 3.341CC1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[CH]24
CACTVS 3.341CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24
OpenEye OEToolkits 1.5.0CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
ACDLabs 10.04O=C1C=CC2=C(N1)CC3C=C(CC24NCCCC34)C
FormulaC16 H20 N2 O
NameHUPERZINE B
ChEMBLCHEMBL245079
DrugBankDB03348
ZINCZINC000003872828
PDB chain1gpn Chain A Residue 1538 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gpn X-Ray Structures of Torpedo Californica Acetylcholinesterase Complexed with (+)-Huperzine a and (-)-Huperzine B: Structural Evidence for an Active Site Rearrangement
Resolution2.35 Å
Binding residue
(original residue number in PDB)		W84 G117 G118 G119 Y121 Y130 H440
Binding residue
(residue number reindexed from 1)		W81 G114 G115 G116 Y118 Y127 H437
Annotation score1
Binding affinityMOAD: Ki=0.334uM
PDBbind-CN: -logKd/Ki=6.48,Ki=0.334uM
BindingDB: Ki=334nM
Enzymatic activity
Catalytic site (original residue number in PDB) G118 G119 G151 S200 A201 A239 F290 F292 E327 H440
Catalytic site (residue number reindexed from 1) G115 G116 G148 S197 A198 A236 F287 F289 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1gpn, PDBe:1gpn, PDBj:1gpn
PDBsum1gpn
PubMed12196020
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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