Structure of PDB 3nd6 Chain C Binding Site BS01

Receptor Information
>3nd6 Chain C (length=152) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKIALFPGSFDPMTNGHLNLIERSAKLFDEVIIGVFILFTPEEKKYLIE
EATKEMPNVRVIMQETQLTVESAKSLGANFLIRGIRNVKDYEYEKDIAKM
NQHLAPEIETVFLLAEEPYAHVSSSLLKEVLRFGGDVSDYLPPNIYHALK
QK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3nd6 Chain C Residue 963 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nd6 Crystal structure of phosphopantetheine adenylyltransferase from Enterococcus faecalis in the ligand-unbound state and in complex with ATP and pantetheine
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F7 G9 G17 H18 L21 R89 G90 R92 E100 A121 Y125 S129 S130 S131
Binding residue
(residue number reindexed from 1)		F7 G9 G17 H18 L21 R83 G84 R86 E94 A115 Y119 S123 S124 S125
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H18 R92 S130
Catalytic site (residue number reindexed from 1) H18 R86 S124
Enzyme Commision number 2.7.7.3: pantetheine-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004595 pantetheine-phosphate adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3nd6, PDBe:3nd6, PDBj:3nd6
PDBsum3nd6
PubMed21912874
UniProtQ831P9|COAD_ENTFA Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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