Structure of PDB 3qb8 Chain A Binding Site BS01

Receptor Information
>3qb8 Chain A (length=197) Species: 10506 (Paramecium bursaria Chlorella virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTLIKLTSEYTSRAISFTSRNFVASEPTSIALKLTTCDFTTSFQNIMKQ
CVDYGHSFAFVDADDNIKAQILNIPYDAYENMHYGNIRETDPMFDLFGNL
DSYTPDDKCLYVFAIGSEVTGKGLATKLLKKTIEESSSHGFKYIYGDCTN
IISQNMFEKHGFETVGSVKYKGYQYGITKPFDSINCTEYIKRMVKTI
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 chain3qb8 Chain A Residue 198 [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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PDB3qb8 Paramecium bursaria chlorella virus 1 encodes a polyamine acetyltransferase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N22 F23 S26 E27 I115 G116 S117 T120 G121 G123 A125 T126 C148 T149 N150 I152 S153 K159
Binding residue
(residue number reindexed from 1)		N22 F23 S26 E27 I115 G116 S117 T120 G121 G123 A125 T126 C148 T149 N150 I152 S153 K159
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:3qb8, PDBe:3qb8, PDBj:3qb8
PDBsum3qb8
PubMed22277659
UniProtO41136|VPAT_PBCV1 Viral polyamine acetyltransferase (Gene Name=A654L)

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