Structure of PDB 3b2s Chain A Binding Site BS02

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 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 chain3b2s Chain A Residue 454 [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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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)
K245 F258 S260 T261 D262 V293 D294 R335 S379 K382
Binding residue
(residue number reindexed from 1)
K242 F255 S257 T258 D259 V290 D291 R332 S376 K379
Annotation score4
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

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