Structure of PDB 6qaa Chain A Binding Site BS02

Receptor Information
>6qaa Chain A (length=526) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWS
DIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPK
PKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGF
LALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAAS
VSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCS
RENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMP
DILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEG
LKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPAL
EFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERR
DQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTL
NTESTRIMTKLRAQQCRFWTSFFPKV
Ligand information
Ligand IDHUN
InChIInChI=1S/C24H37N3O/c1-2-3-15-25-23(17-20-18-27-22-13-9-8-12-21(20)22)24(28)26-16-14-19-10-6-4-5-7-11-19/h8-9,12-13,18-19,23,25,27H,2-7,10-11,14-17H2,1H3,(H,26,28)/p+1/t23-/m0/s1
InChIKeyLDOSYPMIOHKIEJ-QHCPKHFHSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC[NH2+][C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3
CACTVS 3.385CCCC[NH2+][CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
CACTVS 3.385CCCC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCC[NH2+]C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3
FormulaC24 H38 N3 O
Namebutyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]azanium
ChEMBL
DrugBank
ZINC
PDB chain6qaa Chain A Residue 613 [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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PDB6qaa Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Resolution1.897 Å
Binding residue
(original residue number in PDB)		D70 W82 G117 P285 L286 F329 W430
Binding residue
(residue number reindexed from 1)		D67 W79 G114 P282 L283 F326 W427
Annotation score1
Binding affinityMOAD: ic50=22nM
PDBbind-CN: -logKd/Ki=7.66,IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) G116 G117 S198 A199 E325 H438
Catalytic site (residue number reindexed from 1) G113 G114 S195 A196 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:6qaa, PDBe:6qaa, PDBj:6qaa
PDBsum6qaa
PubMed30864579
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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