Structure of PDB 8inv Chain A Binding Site BS02

Receptor Information
>8inv Chain A (length=423) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANG
IDIESIPDGIIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKV
LIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLMVSLP
YLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEI
EVVNWMGSKWPILTVGPTAPINYLFETNTEVCMKWLDQREIDTVIYVSFG
SLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGL
VINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTN
AKLIEHVWKIGVGVNKSIVKREEIEDCIRQVIESERGKELKRNAIKWKEL
AKEAVSEGGSSCNNIQEFSSSLL
Ligand information
Ligand IDBUF
InChIInChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
InChIKeyQEEBRPGZBVVINN-BMPKRDENSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=COC(=O)C=C5
CACTVS 3.385C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=COC(=O)C=C5
ACDLabs 12.01O=C1OC=C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3(O)CC4
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
FormulaC24 H34 O4
Namebufalin
ChEMBLCHEMBL399680
DrugBank
ZINCZINC000004215121
PDB chain8inv Chain A Residue 503 [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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PDB8inv Substrate Promiscuity, Crystal Structure, and Application of a Plant UDP-Glycosyltransferase UGT74AN3
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F20 H25 E85 S125 F193 Q207 L297 W389
Binding residue
(residue number reindexed from 1)		F8 H13 E66 S106 F166 Q180 L252 W344
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0080043 quercetin 3-O-glucosyltransferase activity
GO:0080044 quercetin 7-O-glucosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:8inv, PDBe:8inv, PDBj:8inv
PDBsum8inv
PubMed
UniProtW8JMV4|UGT9_CATRO UDP glycosyltransferase 9 (Gene Name=UGT9)

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