Structure of PDB 7w10 Chain A Binding Site BS02

Receptor Information
>7w10 Chain A (length=439) Species: 4066 (Calotropis gigantea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGTIEISSPSKTHILAFPFPEKGHINPMLHLCNRLASKGFRVTLITTIST
YKDVKNKIINLESIPDGTLGMNGYFNQFKNSVTESVAGIIEEYKLGHDFP
PPKVLIYDSTMPWMLDVAHGHGILGASLFTQPCCVSVVYYHMLQIDFHRE
QSSSSKVLLLPCLPPLEDRDLPEFDYFKEDSGFVSNLLLNQFLNIDKIDY
VLFNTFEMLESEIANWMSNKWKILTIGPTAPTALFETNTEVCMKWLDERE
PNSVIYVSFGSIASLTEQQMEEISQALFTTNFNFLWVVREEERTKLPNNP
SSESFTTAAGKLGLIINWCPQLDVLRHESVACFMTHCGWNSTLEAISSGV
PMICVPQWVDQTTNAKFIQDVWKIGVRVNNGLVKKEEIERCIKEVCESEK
GKELKRNAMKWKDLSKEAVSEGGSSDTNLEYFASTLLFY
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 chain7w10 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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PDB7w10 Functional and Structural Dissection of a Plant Steroid 3-O-Glycosyltransferase Facilitated the Engineering Enhancement of Sugar Donor Promiscuity
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H24 M82
Binding residue
(residue number reindexed from 1)		H24 M71
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
GO:0080043 quercetin 3-O-glucosyltransferase activity
GO:0080044 quercetin 7-O-glucosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7w10, PDBe:7w10, PDBj:7w10
PDBsum7w10
PubMed
UniProtA0A385Z7H9

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