Structure of PDB 7bli Chain A Binding Site BS01

Receptor Information

>7bli Chain A (length=341) Species: 9606 (Homo sapiens)

DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRY
WNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVD
NVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQV
KGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCNPSCPT

Ligand information

• Ligand ID: BEP
• InChI: InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1
• InChIKey: UIEATEWHFDRYRU-DEOSSOPVSA-N
• SMILES:
  CACTVS 3.341: CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
  OpenEye OEToolkits 1.5.0: CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
  OpenEye OEToolkits 1.5.0: CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3
  ACDLabs 10.04: O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
  CACTVS 3.341: CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
• Formula: C24 H34 N2 O
• Name: 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE;
  BEPRIDIL
• ChEMBL: CHEMBL251075
• ZINC: ZINC000003830283
• PDB chain: 7bli Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7bli Notum Inhibitor
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): Y129 L269 P287 I291 F319 F320 V346
• Binding residue (residue number reindexed from 1): Y42 L182 P190 I194 F222 F223 V249
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.98: [Wnt protein] O-palmitoleoyl-L-serine hydrolase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:7bli, PDBe:7bli, PDBj:7bli
• PDBsum: 7bli
• UniProt: Q6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)