Structure of PDB 3k9w Chain A Binding Site BS01

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 ID4PS
InChIInChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m0/s1
InChIKeyUQURMDBHCKDEJS-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.352CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.352CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 11.02O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
FormulaC11 H24 N2 O10 P2 S
Name4'-diphospho pantetheine;
N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000031977028
PDB chain3k9w Chain A Residue 167 [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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PDB3k9w Structures of phosphopantetheine adenylyltransferase from Burkholderia pseudomallei.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G8 T9 K41 L72 L73 R87 Y97 N105
Binding residue
(residue number reindexed from 1)		G10 T11 K43 L74 L75 R89 Y99 N107
Annotation score2
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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Molecular Function
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Biological Process
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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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