Structure of PDB 3k9w Chain A Binding Site BS02

Receptor Information
>3k9w Chain A (length=163) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMVVAVYPGTFDPLTRGHEDLVRRASSIFDTLVVGVADSRAKKPFFSLE
ERLKIANEVLGHYPNVKVMGFTGLLKDFVRANDARVIVRGLRAVSDFEYE
FQMAGMNRYLLPDVETMFMTPSDQYQFISGTIVREIAQLGGDVSKFVFPS
VEKWLTEKVAAMA
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain3k9w Chain A Residue 168 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k9w Structures of phosphopantetheine adenylyltransferase from Burkholderia pseudomallei.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G16 R90 P119 I126
Binding residue
(residue number reindexed from 1)		G18 R92 P121 I128
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H17 K41 R90 G128
Catalytic site (residue number reindexed from 1) H19 K43 R92 G130
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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Cellular Component
External links
PDB RCSB:3k9w, PDBe:3k9w, PDBj:3k9w
PDBsum3k9w
PubMed21904046
UniProtQ3JW91|COAD_BURP1 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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