Structure of PDB 4d06 Chain D Binding Site BS01

Receptor Information
>4d06 Chain D (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 D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4d06 Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I12 H33 T71 H73 D79 Q101 F135
Binding residue
(residue number reindexed from 1)		I12 H33 T71 H73 D79 Q101 F112
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

[Back to BioLiP]