Structure of PDB 6nea Chain B Binding Site BS01

Receptor Information

>6nea Chain B (length=528) Species: 9606 (Homo sapiens)

DAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQ
PWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTP
YPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVG
AFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESA
GAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHL
VGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSD
TPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFL
AGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCP
VAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLD
PSRNYTAEEKIFAQRLMRYWANFARTGDPNEPAPQWPPYTAGAQQYVSLD
LRPLEVRRGLRAQACAFWNRFLPKLLSA

Ligand information

• Ligand ID: HLO
• InChI: InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
• InChIKey: SODKCPHRJDOHMI-UHFFFAOYSA-P
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O)\C=N\O
  OpenEye OEToolkits 1.5.0: c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO
  CACTVS 3.341: NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2C=NO)cc1
  CACTVS 3.341: NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
  ACDLabs 10.04: O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O
• Formula: C15 H17 N5 O4
• Name: 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
• ChEMBL: CHEMBL1233344
• PDB chain: 6nea Chain B Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nea Synthesis and Molecular Properties of Nerve Agent Reactivator HLo-7 Dimethanesulfonate.
• Resolution: 2.419 Å
• Binding residue (original residue number in PDB): Y72 Y124 E285 W286 Y337 F338 Y341
• Binding residue (residue number reindexed from 1): Y68 Y120 E275 W276 Y327 F328 Y331
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G121 G122 G154 S203 A204 G242 F297 F299 E334 H447
• Catalytic site (residue number reindexed from 1): G117 G118 G150 S199 A200 G238 F287 F289 E324 H437
• 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

External links

• PDB: RCSB:6nea, PDBe:6nea, PDBj:6nea
• PDBsum: 6nea
• PubMed: 31097996
• UniProt: P22303|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)