Structure of PDB 3ne7 Chain A Binding Site BS01

Receptor Information
>3ne7 Chain A (length=159) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSIEIRKLSIEDLETLIEVARESWKWTYAGIYSEEYIESWIREKYSKEKL
LNEIVRSQSNLDILFLGAFADSTLIGFIELKIIANKAELLRLYLKPEYTH
KKIGKTLLLEAEKIMKKKGILECRLYVHRQNSVGFSFYYKNGFKVEDTDG
SDFIMEKKY
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 chain3ne7 Chain A Residue 161 [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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PDB3ne7 Crystal structure of the novel PaiA N-acetyltransferase from Thermoplasma acidophilum involved in the negative control of sporulation and degradative enzyme production.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W26 T27 L92 Y93 L94 T99 H100 K102 G104 N131 V133 S136 F137 K140
Binding residue
(residue number reindexed from 1)		W26 T27 L92 Y93 L94 T99 H100 K102 G104 N131 V133 S136 F137 K140
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.57: diamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004145 diamine N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0043939 negative regulation of sporulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ne7, PDBe:3ne7, PDBj:3ne7
PDBsum3ne7
PubMed21633970
UniProtQ9HL57|PAIA_THEAC Spermidine N(1)-acetyltransferase (Gene Name=paiA)

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