Structure of PDB 4ren Chain A Binding Site BS01

Receptor Information
>4ren 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 IDP5M
InChIInChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
InChIKeyAFOLOMGWVXKIQL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O
CACTVS 3.385COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O
ACDLabs 12.01Oc1cc(cc(OC)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
FormulaC16 H13 O7
Name2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium;
Petunidin
ChEMBLCHEMBL1275624
DrugBank
ZINCZINC000003954302
PDB chain4ren 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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PDB4ren Structural basis for acceptor-substrate recognition of UDP-glucose: anthocyanidin 3-O-glucosyltransferase from Clitoria ternatea
Resolution2.704 Å
Binding residue
(original residue number in PDB)		H17 P78 L82 F116 N137 D181 F192 L196 F365 G366 D367
Binding residue
(residue number reindexed from 1)		H17 P78 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:4ren, PDBe:4ren, PDBj:4ren
PDBsum4ren
PubMed25556637
UniProtA4F1R4

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