Structure of PDB 2zba Chain A Binding Site BS01

Receptor Information
>2zba Chain A (length=435) Species: 5514 (Fusarium sporotrichioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFDIELDIIGQQPPLLSIYTQISLVYPVSDPSQYPTIVSTLEEGLKRLSQ
TFPWVAGQVKTEGISEGNTGTSKIIPYEETPRLVVKDLRDSAPTIEGLRK
AGFPLEMFDENVVAPRKTLAIGPGPNDPKPVLLLQLNFIKGGLILTVNGQ
HGAMDMTGQDAIIRLLSKACRNESFTEEEISAMNLDRKTVVPLLENYKVG
PELDHQIAKPAKATWAFFSFTPKALSELKDAATKTLDASSKFVSTDDALS
AFIWQSTSRVRLARLDASTPTEFCRAVDMRGPMGVSSTYPGLLQNMTYHD
STVAEIANEPLGATASRLRSELNSDRLRRRTQALATYMHGLPDKSSVSLT
ADANPSSSIMLSSWAKVGCWEYDFGFGLGKPESVRRPRFEPFESLMYFMP
KKPDGEFTASISLRDEDMERLKADEEWTKYAKYIG
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain2zba Chain A Residue 462 [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)		D169 M170 K253 F266 S268 T269 D270 A300 V301 D302 Q318 R343 S386 S387 W388 K390
Binding residue
(residue number reindexed from 1)		D155 M156 K229 F242 S244 T245 D246 A276 V277 D278 Q294 R319 S362 S363 W364 K366
Annotation score4
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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