Structure of PDB 2brt Chain A Binding Site BS03

Receptor Information
>2brt Chain A (length=348) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAVERVESLAKSGIISIPKEYIRPKEELESINDVFLEEKKEDGPQVPTID
LKNIESDDEKIRENCIEELKKASLDWGVMHLINHGIPADLMERVKKAGEE
FFSLSVEEKEKYANDQATGKIQGYGSKLANNASGQLEWEDYFFHLAYPEE
KRDLSIWPKTPSDYIEATSEYAKCLRLLATKVFKALSVGLGLEPDRLEKE
VGGLEELLLQMKINYYPKCPQPELALGVEAHTDVSALTFILHNMVPGLQL
FYEGKWVTAKCVPDSIVMHIGDTLEILSNGKYKSILHRGLVNKEKVRISW
AVFCEPPKDKIVLKPLPEMVSVESPAKFPPRTFAQHIEHKLFGKEQEE
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 chain2brt Chain A Residue 1352 [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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PDB2brt Structural and Mechanistic Studies on Anthocyanidin Synthase Catalysed Oxidation of Flavanone Substrates: The Effect of C-2 Stereochemistry on Product Selectivity and Mechanism
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y142 F144 K213 D234 V235 S236 F304 E306
Binding residue
(residue number reindexed from 1)		Y141 F143 K212 D233 V234 S235 F303 E305
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K213 V229 H232 D234 L287 H288
Catalytic site (residue number reindexed from 1) K212 V228 H231 D233 L286 H287
Enzyme Commision number 1.14.20.4: anthocyanidin synthase.
Gene Ontology
Molecular Function
GO:0031418 L-ascorbic acid binding
GO:0046872 metal ion binding
GO:0050589 leucocyanidin oxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0007033 vacuole organization
GO:0009611 response to wounding
GO:0009718 anthocyanin-containing compound biosynthetic process
GO:0009753 response to jasmonic acid
GO:0009813 flavonoid biosynthetic process
GO:0010023 proanthocyanidin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2brt, PDBe:2brt, PDBj:2brt
PDBsum2brt
PubMed16106293
UniProtQ96323|LDOX_ARATH Leucoanthocyanidin dioxygenase (Gene Name=LDOX)

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