Structure of PDB 3nd7 Chain F Binding Site BS01

Receptor Information
>3nd7 Chain F (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 IDPNY
InChIInChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
InChIKeyZNXZGRMVNNHPCA-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.0CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.0CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O
ACDLabs 12.01O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO
FormulaC11 H22 N2 O4 S
Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide;
pantetheine;
(R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide
ChEMBLCHEMBL1738861
DrugBank
ZINCZINC000003869684
PDB chain3nd7 Chain F Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nd7 Crystal structure of phosphopantetheine adenylyltransferase from Enterococcus faecalis in the ligand-unbound state and in complex with ATP and pantetheine
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L74 T75 Y99 M106
Binding residue
(residue number reindexed from 1)		L68 T69 Y93 M100
Annotation score1
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:3nd7, PDBe:3nd7, PDBj:3nd7
PDBsum3nd7
PubMed21912874
UniProtQ831P9|COAD_ENTFA Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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