Structure of PDB 7qhd Chain A Binding Site BS01

Receptor Information
>7qhd Chain A (length=527) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKW
SDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAP
KPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG
FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAA
SVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGC
SRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDM
PDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQE
GLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPA
LEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER
RDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLT
LNTESTRIMTKLRAQQCRFWTSFFPKV
Ligand information
Ligand IDC0I
InChIInChI=1S/C40H46N6O2/c47-39(43-23-20-30-25-44-35-13-4-1-10-32(30)35)29-18-16-28(17-19-29)26-46-24-7-9-31(27-46)40(48)42-22-8-21-41-38-33-11-2-5-14-36(33)45-37-15-6-3-12-34(37)38/h1-2,4-5,10-11,13-14,16-19,25,31,44H,3,6-9,12,15,20-24,26-27H2,(H,41,45)(H,42,48)(H,43,47)/t31-/m0/s1
InChIKeyXQXLUAZIHQBRBM-HKBQPEDESA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67
CACTVS 3.385O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc(cc3)CN4CCCC(C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7
FormulaC40 H46 N6 O2
Name(3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7qhd Chain A Residue 606 [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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PDB7qhd Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		I69 D70 W82 G116 G117 Q119 T120 E197 W231 P285 L286 A328 F329 Y332 F357 V393 N397 F398 W430 H438
Binding residue
(residue number reindexed from 1)		I67 D68 W80 G114 G115 Q117 T118 E195 W229 P283 L284 A326 F327 Y330 F355 V391 N395 F396 W428 H436
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.8: cholinesterase.
Gene Ontology
Molecular Function
GO:0001540 amyloid-beta binding
GO:0003824 catalytic activity
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0005515 protein binding
GO:0016788 hydrolase activity, acting on ester bonds
GO:0019899 enzyme binding
GO:0033265 choline binding
GO:0042802 identical protein binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0006581 acetylcholine catabolic process
GO:0006805 xenobiotic metabolic process
GO:0007584 response to nutrient
GO:0007612 learning
GO:0008285 negative regulation of cell population proliferation
GO:0009410 response to xenobiotic stimulus
GO:0014016 neuroblast differentiation
GO:0016486 peptide hormone processing
GO:0019695 choline metabolic process
GO:0043279 response to alkaloid
GO:0050783 cocaine metabolic process
GO:0050805 negative regulation of synaptic transmission
GO:0051384 response to glucocorticoid
GO:0051593 response to folic acid
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005641 nuclear envelope lumen
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005886 plasma membrane
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qhd, PDBe:7qhd, PDBj:7qhd
PDBsum7qhd
PubMed36933339
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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