Structure of PDB 7q1p Chain A Binding Site BS03

Receptor Information
>7q1p 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 ID8UW
InChIInChI=1S/C25H34N2O2/c28-23(18-26-17-20-10-4-1-5-11-20)19-27-25(29)16-24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-24,26,28H,1,4-5,10-11,16-19H2,(H,27,29)/t23-/m1/s1
InChIKeyAGQFRFDHZZBREO-HSZRJFAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CC(=O)NCC(CNCC2CCCCC2)O)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CC(=O)NC[C@@H](CNCC2CCCCC2)O)c3ccccc3
CACTVS 3.385O[CH](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3
FormulaC25 H34 N2 O2
NameN-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide;
N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide
ChEMBL
DrugBank
ZINC
PDB chain7q1p 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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PDB7q1p Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		W82 G116 G117 W231 L286 F329 Y332
Binding residue
(residue number reindexed from 1)		W80 G114 G115 W229 L284 F327 Y330
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:7q1p, PDBe:7q1p, PDBj:7q1p
PDBsum7q1p
PubMed36696766
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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