Structure of PDB 4rel Chain A Binding Site BS01
Receptor Information
>4rel Chain A (length=446) Species:
43366
(Clitoria ternatea) [
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MKNKQHVAIFPFPFGSHLPPLLNLVLKLAHIAPNTSFSFIGTHSSNAFLF
TKRHIPNNIRVFTISDGIPEGHVPANNPIEKLDLFLSTGPDNLRKGIELA
VAETKQSVTCIIADAFVTSSLLVAQTLNVPWIAFWPNVSCSLSLYFNIDL
IRDKCSKDAKNATLDFLPGLSKLRVEDVPQDMLDVGEKETLFSRTLNSLG
VVLPQAKAVVVNFFAELDPPLFVKYMRSKLQSLLYVVPLPCPQLLLPEID
SNGCLSWLDSKSSRSVAYVCFGTVVSPPPQEVVAVAEALEESGFPFVWAL
KESLLSILPKGFVERTSTRGKVVSWVPQSHVLSHGSVGVFVTHCGANSVM
ESVSNGVPMICRPFFGDQGIAARVIQDIWEVGVIVEGKVFTKNGFVKSLN
LILVQEDGKKIRDNALKVKQIVQDAVGPHGQAAEDFNTLVEVISSS
Ligand information
Ligand ID
KMP
InChI
InChI=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
InChIKey
IYRMWMYZSQPJKC-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
CACTVS 3.341
Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
ACDLabs 10.04
O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
Formula
C15 H10 O6
Name
3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE;
KAEMPHEROL
ChEMBL
CHEMBL150
DrugBank
DB01852
ZINC
ZINC000003869768
PDB chain
4rel Chain A Residue 1001 [
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Receptor-Ligand Complex Structure
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PDB
4rel
Structural basis for acceptor-substrate recognition of UDP-glucose: anthocyanidin 3-O-glucosyltransferase from Clitoria ternatea
Resolution
1.754 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 score
1
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
PDBsum
4rel
PubMed
25556637
UniProt
A4F1R4
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