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BioLiP

Structure of PDB 6qaa Chain A Binding Site BS01

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 IDFUC
InChIInChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChIKeySHZGCJCMOBCMKK-SXUWKVJYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)C
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
CACTVS 3.341C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
FormulaC6 H12 O5
Namealpha-L-fucopyranose;
alpha-L-fucose;
6-deoxy-alpha-L-galactopyranose;
L-fucose;
fucose
ChEMBLCHEMBL1232862
DrugBankDB04473
ZINCZINC000001532814
PDB chain6qaa Chain D Residue 3 [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)		N245 F278
Binding residue
(residue number reindexed from 1)		N242 F275
Annotation score1
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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