Structure of PDB 6bk3 Chain A Binding Site BS02

Receptor Information
>6bk3 Chain A (length=433) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVLLLPFPATNPMLQFGRRLAYHGLRPTLVTTRYVLSTTPPPGDPFRVAA
ISDGFDDASGMAALPDPGEYLRTLEAHGARTLAELLLSEARAGRPARVLV
YDPHLPWARRVARAAGVATAAFLSQPCAVDLIYGEVCARRLALPVTPTDA
RGLYARGVLGVELGPDDVPPFVAAPELTPAFCEQSIEQFAGLEDDDDVLV
NSFSDLEPKEAAYMESTWRAKTIGPSLPSFYLDDGRLVPCMEWLDKQPPR
SVVLVSYGTVSTFDVAKLEELGNGLCNSGKPFLWVVRSNEEHKLSVQLRK
KCEKRGLIVPFCPQLEVLAHKATGCFLSHCGWNSTLEAIVNGVPLVAMPH
WADQPTISKYVESLWGMGVRVQLDKSGILQREEVERCIREVMDGDRKEDY
RRNATRLMKKAKESMQEGGSSDKNIAEFAAKYS
Ligand information
Ligand IDB2S
InChIInChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1
InChIKeyLINOMUASTDIRTM-BGQOOYBISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O
CACTVS 3.341CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)[C]2(CO)[CH](O)C1=O
ACDLabs 10.04O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C
OpenEye OEToolkits 1.5.0CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
OpenEye OEToolkits 1.5.0CC1=C[C@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO
FormulaC15 H20 O6
Name(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
ChEMBL
DrugBank
ZINCZINC000036378881
PDB chain6bk3 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bk3 Determinants and Expansion of Specificity in a Trichothecene UDP-Glucosyltransferase from Oryza sativa.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		M79 F199 Q202 W383
Binding residue
(residue number reindexed from 1)		M61 F181 Q184 W351
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
Biological Process
GO:0009636 response to toxic substance
GO:0098754 detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6bk3, PDBe:6bk3, PDBj:6bk3
PDBsum6bk3
PubMed29140092
UniProtQ7XT97|UGT79_ORYSJ UDP-glycosyltransferase 79 (Gene Name=UGT79)

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