Structure of PDB 2zba Chain C Binding Site BS02

Receptor Information
>2zba Chain C (length=429) Species: 5514 (Fusarium sporotrichioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFDIELDIIGQQPPLLSIYTQISLVYPVSDPSQYPTIVSTLEEGLKRLSQ
TFPWVAGQVKTEGISEGNTGTSKIIPYEETPRLVVKDLRDDSSAPTIEGL
RKAGFPLEMFDENVVAPRKTLAIDPKPVLLLQLNFIKGGLILTVNGQHGA
MDMTGQDAIIRLLSKACRNESFTEEEISAMNLDRKTVVPLLENYKVGPEL
DHQIAPAKATWAFFSFTPKALSELKDAATKTLDASSKFVSTDDALSAFIW
QSTSRVRLARLDASTPTEFCRAVDMRGPMGVSSTYPGLLQNMTYHDSTVA
EIANEPLGATASRLRSELNSDRLRRRTQALATYMHGLPDKSSVSLTANPS
SSIMLSSWAKVGCWEYDFGFGLGKPESVRRPRFEPFESLMYFMPKKPDGE
FTASISLRDEDMERLKADEEWTKYAKYIG
Ligand information
Ligand IDZBA
InChIInChI=1S/C24H32O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,16-17,19-21,28H,1,7,9-11H2,2-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
InChIKeyJESYGVLQSIZOBZ-QYWOHJEZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(=C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
ACDLabs 12.01O=C(OC4C(=CC3OC2C1(OC1)C(C(OC(=O)C)C2O)(C)C3(COC(=O)C)C4)C)CC(=C)\C
CACTVS 3.370CC(=C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]34CO4)C=C1C
CACTVS 3.370CC(=C)CC(=O)O[CH]1C[C]2(COC(C)=O)[CH](O[CH]3[CH](O)[CH](OC(C)=O)[C]2(C)[C]34CO4)C=C1C
OpenEye OEToolkits 1.7.0CC1=CC2C(CC1OC(=O)CC(=C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
FormulaC24 H32 O9
Name12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate
ChEMBL
DrugBank
ZINCZINC000058649583
PDB chain2zba Chain C Residue 461 [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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PDB2zba Structural and Functional Characterization of the TRI101 Trichothecene 3-O-Acetyltransferase from Fusarium sporotrichioides and Fusarium graminearum: KINETIC INSIGHTS TO COMBATING FUSARIUM HEAD BLIGHT
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H165 Q318 M320 T374 S386 F416 L419
Binding residue
(residue number reindexed from 1)		H148 Q290 M292 T346 S356 F386 L389
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2zba, PDBe:2zba, PDBj:2zba
PDBsum2zba
PubMed17923480
UniProtO94197|TR101_FUSSP Trichothecene 3-O-acetyltransferase TRI101 (Gene Name=TRI101)

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