Structure of PDB 3b2s Chain A Binding Site BS03

Receptor Information
>3b2s Chain A (length=448) Species: 5518 (Fusarium graminearum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFKIQLDTLGQLPGLLSIYTQISLLYPVSDSSQYPTIVSTFEQGLKRFSE
AVPWVAGQVKAEGISEGNTGTSFIVPFEDVPRVVVKDLRDDPSAPTIEGM
RKAGYPMAMFDENIIAPRKTLPIGPGTGDPKPVILLQLNFIKGGLILTVN
GQHGAMDMVGQDAVIRLLSKACRNDPFTEEEMTAMNLDRKTIVPYLENYT
IGPEVDHQIVKADVAGGDAVLTPVSASWAFFTFSPKAMSELKDAATKTLD
ASTKFVSTDDALSAFIWKSASRVRLERIDGSAPTEFCRAVDARPAMGVSN
NYPGLLQNMTYHNSTIGEIANESLGATASRLRSELDPASMRQRTRGLATY
LHNNPDKSNVSLTADADPSTSVMLSSWAKVGLWDYDFGLGLGKPETVRRP
IFEPVESLMYFMPKKPDGEFCAALSLRDEDMDRLKADKEWTKYAQYVG
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 chain3b2s Chain A Residue 455 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3b2s Structural and Functional Characterization of the TRI101 Trichothecene 3-O-Acetyltransferase from Fusarium sporotrichioides and Fusarium graminearum: KINETIC INSIGHTS TO COMBATING FUSARIUM HEAD BLIGHT
Resolution1.92 Å
Binding residue
(original residue number in PDB)		I19 H156 A222 L411 Y413
Binding residue
(residue number reindexed from 1)		I18 H153 A219 L408 Y410
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3b2s, PDBe:3b2s, PDBj:3b2s
PDBsum3b2s
PubMed17923480
UniProtO42692

[Back to BioLiP]