Structure of PDB 4aqd Chain B Binding Site BS03

Receptor Information

>4aqd Chain B (length=526) Species: 9606 (Homo sapiens)

IIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWS
DIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPK
PKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGF
LALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAAS
VSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCS
RENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMP
DILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEG
LKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPAL
EFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERR
DNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTL
NTESTRIMTKLRAQQCRFWTSFFPKV

Ligand information

• Ligand ID: GLY
• InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
• InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(=O)O)N
  CACTVS 3.341: NCC(O)=O
  ACDLabs 10.04: O=C(O)CN
• Formula: C2 H5 N O2
• Name: GLYCINE
• ChEMBL: CHEMBL773
• DrugBank: DB00145
• ZINC: ZINC000004658552
• PDB chain: 4aqd Chain B Residue 1642

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aqd Human butyrylcholinesterase produced in insect cells: huprine-based affinity purification and crystal structure.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): L18 D129 K131
• Binding residue (residue number reindexed from 1): L15 D126 K128
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G116 G117 G149 S198 A199 Y237 V288 F290 E325 H438
• Catalytic site (residue number reindexed from 1): G113 G114 G146 S195 A196 Y234 V285 F287 E322 H435
• Enzyme Commision number: 3.1.1.8: cholinesterase.

Gene Ontology

Molecular Function

• GO:0004104 cholinesterase activity

External links

• PDB: RCSB:4aqd, PDBe:4aqd, PDBj:4aqd
• PDBsum: 4aqd
• PubMed: 22726956
• UniProt: P06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)