Structure of PDB 1jep Chain B Binding Site BS01

Receptor Information
>1jep Chain B (length=212) Species: 3879 (Medicago sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVY
LEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSG
PEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYR
QSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKR
CLAARLPALLNE
Ligand information
Ligand IDDFL
InChIInChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1
InChIKeyZLHVIYHWWQYJID-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c3c(OC(c1ccc(O)cc1)C2)cccc3
CACTVS 3.341Oc1ccc(cc1)[C@@H]2CC(=O)c3ccccc3O2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)CC(O2)c3ccc(cc3)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)C[C@H](O2)c3ccc(cc3)O
CACTVS 3.341Oc1ccc(cc1)[CH]2CC(=O)c3ccccc3O2
FormulaC15 H12 O3
Name2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE;
4'-HYDROXYFLAVANONE
ChEMBL
DrugBankDB04429
ZINCZINC000000057922
PDB chain1jep Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jep Reaction mechanism of chalcone isomerase. pH dependence, diffusion control, and product binding differences.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y106 N113 M191
Binding residue
(residue number reindexed from 1)		Y103 N110 M188
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R36 T48 K97 Y106
Catalytic site (residue number reindexed from 1) R33 T45 K94 Y103
Enzyme Commision number 5.5.1.6: chalcone isomerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016872 intramolecular lyase activity
GO:0045430 chalcone isomerase activity
Biological Process
GO:0009813 flavonoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1jep, PDBe:1jep, PDBj:1jep
PDBsum1jep
PubMed11698411
UniProtP28012|CFI1_MEDSA Chalcone--flavanone isomerase 1 (Gene Name=CHI1)

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