Structure of PDB 7d9q Chain B Binding Site BS01

Receptor Information
>7d9q Chain B (length=528) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPK
QPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWT
PYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRV
GAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGES
AGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAH
LVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLS
DTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEF
LAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVC
PVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPL
DPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPPQWPPYTAGAQQYVSLD
LRPLEVRRGLRAQACAFWNRFLPKLLSA
Ligand information
Ligand IDH1R
InChIInChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyBVXQHSRGCUOBMQ-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(=O)C(C2)CC3(CCN(CC3)Cc4cccc(c4)F)F
CACTVS 3.385COc1cc2C[C@@H](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3(CCN(CC3)Cc4cccc(c4)F)F
CACTVS 3.385COc1cc2C[CH](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC
FormulaC24 H27 F2 N O3
Name(2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
ChEMBL
DrugBank
ZINC
PDB chain7d9q Chain B Residue 601 [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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PDB7d9q Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		Y72 W86 G121 Y124 W286 Y337 F338 Y341 H447
Binding residue
(residue number reindexed from 1)		Y69 W83 G118 Y121 W277 Y328 F329 Y332 H438
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0001540 amyloid-beta binding
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0005515 protein binding
GO:0005518 collagen binding
GO:0016787 hydrolase activity
GO:0017171 serine hydrolase activity
GO:0042166 acetylcholine binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0043236 laminin binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0001507 acetylcholine catabolic process in synaptic cleft
GO:0001919 regulation of receptor recycling
GO:0002076 osteoblast development
GO:0006581 acetylcholine catabolic process
GO:0007155 cell adhesion
GO:0007399 nervous system development
GO:0007416 synapse assembly
GO:0031623 receptor internalization
GO:0032223 negative regulation of synaptic transmission, cholinergic
GO:0042982 amyloid precursor protein metabolic process
GO:0050714 positive regulation of protein secretion
GO:0060041 retina development in camera-type eye
GO:0095500 acetylcholine receptor signaling pathway
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005576 extracellular region
GO:0005604 basement membrane
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0031594 neuromuscular junction
GO:0043083 synaptic cleft
GO:0045202 synapse
GO:0048471 perinuclear region of cytoplasm
GO:0098552 side of membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7d9q, PDBe:7d9q, PDBj:7d9q
PDBsum7d9q
PubMed33570950
UniProtP22303|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)

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