Structure of PDB 4d06 Chain B Binding Site BS01

Receptor Information
>4d06 Chain B (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 IDX8W
InChIInChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H
InChIKeyYQHMWTPYORBCMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O
ACDLabs 12.01O=C(c1c(O)cc(O)cc1O)\C=C\c2ccc(O)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1C=CC(=O)c2c(cc(cc2O)O)O)O
CACTVS 3.385Oc1ccc(cc1)C=CC(=O)c2c(O)cc(O)cc2O
OpenEye OEToolkits 1.7.6c1cc(ccc1/C=C/C(=O)c2c(cc(cc2O)O)O)O
FormulaC15 H12 O5
Name(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one;
NARINGENIN CHALCONE
ChEMBL
DrugBank
ZINC
PDB chain4d06 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		E91 F93 L98 Q103 F135
Binding residue
(residue number reindexed from 1)		E91 F93 L98 Q103 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

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