Structure of PDB 4dok Chain A Binding Site BS01

Receptor Information
>4dok Chain A (length=208) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGMVMVHEVPFPPQIITSKPLSLLGQGITDIEIHFLQVKFTAIGVYLDP
SDVKTHLDNWKGKTGKELAGDDDFFDALASAEMEKVIRVVVIKEIKGAQY
GVQLENTVRDRLAEEDKYEEEEETELEKVVGFFQSKYFKANSVITYHFSA
KDGICEIGFETEGKEEEKLKVENANVVGMMQRWYLSGSRGVSPSTIVSIA
DSISAVLT
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4dok Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dok Evolution of the chalcone-isomerase fold from fatty-acid binding to stereospecific catalysis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E121 E122
Binding residue
(residue number reindexed from 1)		E120 E121
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T31 T43 V92 Y101
Catalytic site (residue number reindexed from 1) T30 T42 V91 Y100
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4dok, PDBe:4dok, PDBj:4dok
PDBsum4dok
PubMed22622584
UniProtQ8VZW3|CFI3_ARATH Probable chalcone--flavanone isomerase 3 (Gene Name=CHI3)

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