Structure of PDB 6e3a Chain A Binding Site BS01

Receptor Information
>6e3a Chain A (length=180) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIDYSKLSKEVAYALRHAPWEYGLELDAEGWVDINQLLSSLHECEKWKKV
SEHDLHVMIEKSDKKRYEISNGKIRALYGHSIPQRIIKEQKCPPEVLYHG
TARRFVKSIKEKGLQPQGRQYVHLSADVETALQVGKRRDIKPVLLIVNAL
EAWSEGIKFYLGNDKVWLADAIPSKYIRFE
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 chain6e3a Chain A Residue 201 [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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PDB6e3a Structure of tRNA splicing enzyme Tpt1 illuminates the mechanism of RNA 2'-PO4recognition and ADP-ribosylation.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		S10 K11 E12 A14 R18 H19 C46 R68 R121
Binding residue
(residue number reindexed from 1)		S8 K9 E10 A12 R16 H17 C44 R66 R119
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.1.-
Gene Ontology
Molecular Function
GO:0000215 tRNA 2'-phosphotransferase activity
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity
GO:0016740 transferase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0006388 tRNA splicing, via endonucleolytic cleavage and ligation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6e3a, PDBe:6e3a, PDBj:6e3a
PDBsum6e3a
PubMed30644400
UniProtA3DJX6|KPTA_ACET2 Probable RNA 2'-phosphotransferase (Gene Name=kptA)

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