Structure of PDB 1tiq Chain A Binding Site BS02

Receptor Information
>1tiq Chain A (length=173) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKMKKCSREDLQTLQQLSIETFNDTFKEQNSPENMKAYLESAFNTEQLE
KELSNMSSQFFFIYFDHEIAGYVKVNIDDAQSEEMGAESLEIERIYIKNS
FQKHGLGKHLLNKAIEIALERNKKNIWLGVWEKNENAIAFYKKMGFVQTG
AHSFYMGDEEQTDLIMAKTLILE
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 chain1tiq Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1tiq Structural and functional evidence for Bacillus subtilis PaiA as a novel N1-spermidine/spermine acetyltransferase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y40 Y97 G130 V131 W132 F155 D164
Binding residue
(residue number reindexed from 1)		Y39 Y96 G129 V130 W131 F154 D163
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:0030435 sporulation resulting in formation of a cellular spore
GO:0043939 negative regulation of sporulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1tiq, PDBe:1tiq, PDBj:1tiq
PDBsum1tiq
PubMed16210326
UniProtP21340|PAIA_BACSU Spermidine/spermine N(1)-acetyltransferase (Gene Name=paiA)

[Back to BioLiP]