Structure of PDB 3pxu Chain A Binding Site BS01

Receptor Information
>3pxu Chain A (length=159) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMVVAVYPGTFDPLTRGHEDLVRRASSIFDTLVVGVADSRAKKPFFSLEE
RLKIANEVLGHYPNVKVMGFTGLLKDFVRANDARVIVRGLRAFEYEFQMA
GMNRYLLPDVETMFMTPSDQYQFISGTIVREIAQLGGDVSKFVFPSVEKW
LTEKVAAMA
Ligand information
Ligand IDCOD
InChIInChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyKDTSHFARGAKYJN-IBOSZNHHSA-N
SMILES
SoftwareSMILES
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)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)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.341CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C(=O)NCCC(=O)NCCS)O
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC21 H35 N7 O13 P2 S
NameDEPHOSPHO COENZYME A
ChEMBL
DrugBankDB03170
ZINCZINC000008551261
PDB chain3pxu Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pxu Structures of phosphopantetheine adenylyltransferase from Burkholderia pseudomallei.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y6 G8 T9 F10 H17 L20 K41 L72 L73 R87 G88 R90 E98 P119 I126
Binding residue
(residue number reindexed from 1)		Y7 G9 T10 F11 H18 L21 K42 L73 L74 R88 G89 R91 E96 P117 I124
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H17 K41 R90 G128
Catalytic site (residue number reindexed from 1) H18 K42 R91 G126
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:3pxu, PDBe:3pxu, PDBj:3pxu
PDBsum3pxu
PubMed21904046
UniProtQ3JW91|COAD_BURP1 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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