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BioLiP

Structure of PDB 6qad Chain A Binding Site BS01

Receptor Information
>6qad 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 IDHUZ
InChIInChI=1S/C25H40N4O/c1-4-5-15-26-24(17-20-18-28-23-9-7-6-8-22(20)23)25(30)27-16-14-19-10-12-21(13-11-19)29(2)3/h6-9,18-19,21,24,26,28H,4-5,10-17H2,1-3H3,(H,27,30)/t19-,21-,24-/m0/s1
InChIKeyNDNXTWYOKPDDNQ-PTLVVNQVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C
OpenEye OEToolkits 2.0.6CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C
CACTVS 3.385CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CC[CH](CC3)N(C)C
CACTVS 3.385CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H]3CC[C@H](CC3)N(C)C
FormulaC25 H40 N4 O
Name(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain6qad Chain A Residue 618 [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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PDB6qad Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Resolution2.497 Å
Binding residue
(original residue number in PDB)		G116 G117 P285 S287 N289 F329 Y332
Binding residue
(residue number reindexed from 1)		G113 G114 P282 S284 N286 F326 Y329
Annotation score1
Binding affinityMOAD: ic50=14nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
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:6qad, PDBe:6qad, PDBj:6qad
PDBsum6qad
PubMed30864579
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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