Structure of PDB 8ino Chain A Binding Site BS01

Receptor Information
>8ino Chain A (length=421) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKAN
GIDIESIPDGIVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLI
YDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLMVSLPYL
PLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEV
VNWMGSKWPILTVGPTAPNYLFETNTEVCMKWLDQREIDTVIYVSFGSLA
SLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVIN
WCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKL
IEHVWKIGVGVNKSGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAK
EAVSEGGSSCNNIQEFSSSLL
Ligand information
Ligand IDQ30
InChIInChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21+,22-,23-/m0/s1
InChIKeyQJPCKAJTLHDNCS-STPRYWCXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
CACTVS 3.385C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H](C[C@]1(CC[C@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
CACTVS 3.385C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
FormulaC23 H34 O5
Name3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
ChEMBL
DrugBank
ZINC
PDB chain8ino 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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PDB8ino Substrate Promiscuity, Crystal Structure, and Application of a Plant UDP-Glycosyltransferase UGT74AN3
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F20 H25 E85 M88 F193 W389
Binding residue
(residue number reindexed from 1)		F9 H14 E64 M67 F164 W341
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:8ino, PDBe:8ino, PDBj:8ino
PDBsum8ino
PubMed
UniProtW8JMV4|UGT9_CATRO UDP glycosyltransferase 9 (Gene Name=UGT9)

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