Structure of PDB 5dyy Chain B Binding Site BS01

Receptor Information
>5dyy Chain B (length=525) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWS
DIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPK
PKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGF
LALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAAS
VSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCS
RENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMP
DILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEG
LKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPAL
EFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERR
DNYTKAEEILSRSIVKRWANFAKYGNPNETNNSTSWPVFKSTEQKYLTLN
TESTRIMTKLRAQQCRFWTSFFPKV
Ligand information
Ligand ID5HH
InChIInChI=1S/C23H26N2O2S/c26-28(27,23-13-12-21-10-4-5-11-22(21)15-23)24-16-20-9-6-14-25(18-20)17-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,20,24H,6,9,14,16-18H2/t20-/m0/s1
InChIKeyLOOROLBHYLIWTF-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC[C@H](C2)CNS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385O=[S](=O)(NC[C@@H]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC(C2)CNS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385O=[S](=O)(NC[CH]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4c3
ACDLabs 12.01c1cc2c(cc1)cc(cc2)S(=O)(=O)NCC3CCCN(C3)Cc4ccccc4
FormulaC23 H26 N2 O2 S
NameN-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5dyy Chain B Residue 605 [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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PDB5dyy Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G116 G117 T120 W231 S287 F329 Y332 H438
Binding residue
(residue number reindexed from 1)		G113 G114 T117 W228 S284 F326 Y329 H435
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G116 G117 G149 S198 A199 Y237 V288 F290 E325 H438
Catalytic site (residue number reindexed from 1) G113 G114 G146 S195 A196 Y234 V285 F287 E322 H435
Enzyme Commision number 3.1.1.8: cholinesterase.
Gene Ontology
Molecular Function
GO:0004104 cholinesterase activity

View graph for
Molecular Function
External links
PDB RCSB:5dyy, PDBe:5dyy, PDBj:5dyy
PDBsum5dyy
PubMed28000737
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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