Structure of PDB 3pfb Chain B Binding Site BS01

Receptor Information

>3pfb Chain B (length=250) Species: 33959 (Lactobacillus johnsonii)

NLYFQGMATITLERDGLQLVGTREEPFGEIYDMAIIFHGFTANRNTSLLR
EIANSLRDENIASVRFDFNGHGDSDGKFENMTVLNEIEDANAILNYVKTD
PHVRNIYLVGHAQGGVVASMLAGLYPDLIKKVVLLAPAATLKGDALEGNT
QGVTYNPDHIPDRLPFKDLTLGGFYLRIAQQLPIYEVSAQFTKPVCLIHG
TDDTVVSPNASKKYDQIYQNSTLHLIEGADHCFSDSYQKNAVNLTTDFLQ

Ligand information

• Ligand ID: ZYC
• InChI: InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+
• InChIKey: ATJVZXXHKSYELS-FNORWQNLSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CCOC(=O)C=Cc1ccc(c(c1)OC)O
  OpenEye OEToolkits 1.7.0: CCOC(=O)/C=C/c1ccc(c(c1)OC)O
  CACTVS 3.370: CCOC(=O)\C=C\c1ccc(O)c(OC)c1
  CACTVS 3.370: CCOC(=O)C=Cc1ccc(O)c(OC)c1
  ACDLabs 12.01: O=C(OCC)\C=C\c1cc(OC)c(O)cc1
• Formula: C12 H14 O4
• Name: ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;
  ethyl ferulate
• ChEMBL: CHEMBL286796
• DrugBank: DB11285
• ZINC: ZINC000000160496
• PDB chain: 3pfb Chain B Residue 264

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pfb An Inserted alpha/beta Subdomain Shapes the Catalytic Pocket of Lactobacillus johnsonii Cinnamoyl Esterase
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): G33 F34 A106 Q107 L135 D138 Q145 Y169 H225
• Binding residue (residue number reindexed from 1): G39 F40 A112 Q113 L141 D144 Q151 Y175 H231
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.-

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:3pfb, PDBe:3pfb, PDBj:3pfb
• PDBsum: 3pfb
• PubMed: 21876742
• UniProt: D3YEX6