Structure of PDB 4rel Chain A Binding Site BS01

Receptor Information
>4rel Chain A (length=446) Species: 43366 (Clitoria ternatea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNKQHVAIFPFPFGSHLPPLLNLVLKLAHIAPNTSFSFIGTHSSNAFLF
TKRHIPNNIRVFTISDGIPEGHVPANNPIEKLDLFLSTGPDNLRKGIELA
VAETKQSVTCIIADAFVTSSLLVAQTLNVPWIAFWPNVSCSLSLYFNIDL
IRDKCSKDAKNATLDFLPGLSKLRVEDVPQDMLDVGEKETLFSRTLNSLG
VVLPQAKAVVVNFFAELDPPLFVKYMRSKLQSLLYVVPLPCPQLLLPEID
SNGCLSWLDSKSSRSVAYVCFGTVVSPPPQEVVAVAEALEESGFPFVWAL
KESLLSILPKGFVERTSTRGKVVSWVPQSHVLSHGSVGVFVTHCGANSVM
ESVSNGVPMICRPFFGDQGIAARVIQDIWEVGVIVEGKVFTKNGFVKSLN
LILVQEDGKKIRDNALKVKQIVQDAVGPHGQAAEDFNTLVEVISSS
Ligand information
Ligand IDKMP
InChIInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
InChIKeyIYRMWMYZSQPJKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
CACTVS 3.341Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
FormulaC15 H10 O6
Name3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE;
KAEMPHEROL
ChEMBLCHEMBL150
DrugBankDB01852
ZINCZINC000003869768
PDB chain4rel Chain A Residue 1001 [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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PDB4rel Structural basis for acceptor-substrate recognition of UDP-glucose: anthocyanidin 3-O-glucosyltransferase from Clitoria ternatea
Resolution1.754 Å
Binding residue
(original residue number in PDB)
H17 L82 F116 N137 D181 F192 L196 F365 G366 D367
Binding residue
(residue number reindexed from 1)
H17 L82 F116 N137 D181 F192 L196 F365 G366 D367
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4rel, PDBe:4rel, PDBj:4rel
PDBsum4rel
PubMed25556637
UniProtA4F1R4

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