Structure of PDB 4d06 Chain F Binding Site BS01

Receptor Information
>4d06 Chain F (length=259) Species: 39490 (Eubacterium ramulus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADFKFEPMRSLIYVDCVSEDYRPKLQRWIYKVHIPDSISQFEPYVTKYAF
YPSFPIPPQGDRFGYARMQLTEHHWLVSDLDPRLEIKAIAETFPMDVLVW
QGQIPAAEGNPFIFAFLPMWWEKDLKGKGRTIEDGANYRFNMTIGFPEGV
DKAEGEKWLFEKVVPILQAAPECTRVLASAVKKDINGCVMDWVLEIWFEN
QSGWYKVMVDDMKALEKPSWAQQDAFPFLKPYHNVCSAAVADYTPSNNLA
NYRGYITMR
Ligand information
Ligand IDNAR
InChIInChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
InChIKeyFTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.341Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 10.04O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
FormulaC15 H12 O5
NameNARINGENIN
ChEMBLCHEMBL9352
DrugBankDB03467
ZINCZINC000000156701
PDB chain4d06 Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d06 Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q103 I104 G132
Binding residue
(residue number reindexed from 1)		Q103 I104 G109
Annotation score1
Enzymatic activity
Enzyme Commision number 5.5.1.6: chalcone isomerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0045430 chalcone isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:4d06, PDBe:4d06, PDBj:4d06
PDBsum4d06
PubMed25849401
UniProtV9P0A9

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