Structure of PDB 7w0z Chain A Binding Site BS02

Receptor Information
>7w0z 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]
HMGTIEISSPSKTHILAFPFPEKGHINPMLHLCNRLASKGFRVTLITTIS
TYKDVKNKILINLESIPDGYFNQFKNSVTESVAGIIEEYKLGHDFPPPKV
LIYDSTMPWMLDVAHGHGILGASLFTQPCCVSVVYYHMLQGTIDFHREQS
SSSKVLLLPCLPPLEDRDLPEFDYFKEDSGFVSNLLLNQFLNIDKIDYVL
FNTFEMLESEIANWMSNKWKILTIGPTAPTLFETNTEVCMKWLDEREPNS
VIYVSFGSIASLTEQQMEEISQALFTTNFNFLWVVREEERTKLPNCLPSS
ESFTTAAGKLGLIINWCPQLDVLRHESVACFMTHCGWNSTLEAISSGVPM
ICVPQWVDQTTNAKFIQDVWKIGVRVNNNGGLVKKEEIERCIKEVCESEK
GKELKRNAMKWKDLSKEAVSEGGSSDTNLEYFASTLLFY
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 chain7w0z Chain A Residue 502 [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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PDB7w0z Functional and Structural Dissection of a Plant Steroid 3-O-Glycosyltransferase Facilitated the Engineering Enhancement of Sugar Donor Promiscuity
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F19 H24 L200
Binding residue
(residue number reindexed from 1)		F20 H25 L185
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:7w0z, PDBe:7w0z, PDBj:7w0z
PDBsum7w0z
PubMed
UniProtA0A385Z7H9

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