Structure of PDB 8ind Chain A Binding Site BS01

Receptor Information
>8ind Chain A (length=427) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANG
IDIESIPDGIPQEQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNP
LPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLM
VSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFD
ALEIEVVNWMGSKWPILTVGPTAPNYLFETNTEVCMKWLDQREIDTVIYV
SFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKK
KGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQ
TTNAKLIEHVWKIGVGVNKSGIVKREEIEDCIRQVIESERGKELKRNAIK
WKELAKEAVSEGGSSCNNIQEFSSSLL
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 chain8ind 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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PDB8ind 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 M88 S125 F193 L204 Q207 L297 W389
Binding residue
(residue number reindexed from 1)		F8 H13 E70 M73 S110 F170 L181 Q184 L255 W347
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:8ind, PDBe:8ind, PDBj:8ind
PDBsum8ind
PubMed
UniProtW8JMV4|UGT9_CATRO UDP glycosyltransferase 9 (Gene Name=UGT9)

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