Structure of PDB 3b2s Chain A Binding Site BS02
Receptor Information
>3b2s Chain A (length=448) Species:
5518
(Fusarium graminearum) [
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AFKIQLDTLGQLPGLLSIYTQISLLYPVSDSSQYPTIVSTFEQGLKRFSE
AVPWVAGQVKAEGISEGNTGTSFIVPFEDVPRVVVKDLRDDPSAPTIEGM
RKAGYPMAMFDENIIAPRKTLPIGPGTGDPKPVILLQLNFIKGGLILTVN
GQHGAMDMVGQDAVIRLLSKACRNDPFTEEEMTAMNLDRKTIVPYLENYT
IGPEVDHQIVKADVAGGDAVLTPVSASWAFFTFSPKAMSELKDAATKTLD
ASTKFVSTDDALSAFIWKSASRVRLERIDGSAPTEFCRAVDARPAMGVSN
NYPGLLQNMTYHNSTIGEIANESLGATASRLRSELDPASMRQRTRGLATY
LHNNPDKSNVSLTADADPSTSVMLSSWAKVGLWDYDFGLGLGKPETVRRP
IFEPVESLMYFMPKKPDGEFCAALSLRDEDMDRLKADKEWTKYAQYVG
Ligand information
Ligand ID
COA
InChI
InChI=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
InChIKey
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC(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 3.341
CC(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 1.5.0
CC(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 3.341
CC(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 10.04
O=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
Formula
C21 H36 N7 O16 P3 S
Name
COENZYME A
ChEMBL
CHEMBL1213327
DrugBank
DB01992
ZINC
ZINC000008551087
PDB chain
3b2s Chain A Residue 454 [
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Receptor-Ligand Complex Structure
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PDB
3b2s
Structural and Functional Characterization of the TRI101 Trichothecene 3-O-Acetyltransferase from Fusarium sporotrichioides and Fusarium graminearum: KINETIC INSIGHTS TO COMBATING FUSARIUM HEAD BLIGHT
Resolution
1.92 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 score
4
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
PDBsum
3b2s
PubMed
17923480
UniProt
O42692
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