Structure of PDB 8wrj Chain A Binding Site BS01

Receptor Information
>8wrj Chain A (length=429) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKAN
GIDIESIPDGIPQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPL
PKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPM
VSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFD
ALEIEVVNWMGSKWPILTVGPTAPTSINYLFETNTEVCMKWLDQREIDTV
IYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETT
SKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQW
ADQTTNAKLIEHVWKIGVGVNKSIVKREEIEDCIRQVIESERGKELKRNA
IKWKELAKEAVSEGGSSCNNIQEFSSSLL
Ligand information
Ligand ID6JI
InChIInChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
InChIKeyATLJNLYIJOCWJE-CWMZOUAVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6
CACTVS 3.385C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6
OpenEye OEToolkits 2.0.7CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O
FormulaC24 H32 O4
Name5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;
Resibufogenin
ChEMBLCHEMBL250172
DrugBank
ZINCZINC000004212221
PDB chain8wrj Chain A Residue 501 [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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PDB8wrj Substrate Promiscuity, Crystal Structure, and Application of a Plant UDP-Glycosyltransferase UGT74AN3
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F11 I72 E76 M79 S116 F184 L194 L195 Q198
Binding residue
(residue number reindexed from 1)		F9 I65 E69 M72 S109 F170 L180 L181 Q184
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:8wrj, PDBe:8wrj, PDBj:8wrj
PDBsum8wrj
PubMed
UniProtW8JMV4|UGT9_CATRO UDP glycosyltransferase 9 (Gene Name=UGT9)

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