Structure of PDB 5dyt Chain B Binding Site BS01

Receptor Information
>5dyt 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 ID5HB
InChIInChI=1S/C24H28N2O2S/c1-25(29(27,28)24-14-13-22-11-5-6-12-23(22)16-24)17-21-10-7-15-26(19-21)18-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,21H,7,10,15,17-19H2,1H3/t21-/m0/s1
InChIKeyBZENTEFFWGJVPW-NRFANRHFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C4N(Cc1ccccc1)CC(CN(C)S(=O)(=O)c3ccc2c(cccc2)c3)CC4
OpenEye OEToolkits 1.9.2CN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2CN(C[C@@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385CN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385CN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
FormulaC24 H28 N2 O2 S
NameN-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide
ChEMBL
DrugBank
ZINCZINC000584904767
PDB chain5dyt Chain B Residue 612 [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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PDB5dyt Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G117 T120 S198 W231 L286 S287 F329 Y332 W430
Binding residue
(residue number reindexed from 1)		G114 T117 S195 W228 L283 S284 F326 Y329 W427
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:5dyt, PDBe:5dyt, PDBj:5dyt
PDBsum5dyt
PubMed28000737
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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