Structure of PDB 5ts2 Chain C Binding Site BS01

Receptor Information
>5ts2 Chain C (length=165) Species: 557722 (Pseudomonas aeruginosa LESB58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHHHHHHMNRVLYPGTFDPITKGHGDLIERASRLFDHVIIAVAASPKKNP
LFSLEQRVALAQEVTKHLPNVEVVGFSTLLAHFVKEQKANVFLRGLRAVS
DFEYEFQLANMNRQLAPDVESMFLTPSEKYSFISSTLVREIAALGGDISK
FVHPAVADALAERFK
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 chain5ts2 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ts2 Crystal structure of a phosphopantetheine adenylyltransferase (CoaD, PPAT) from Pseudomonas aeruginosa bound to dephospho coenzyme A
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y6 P7 G8 T9 G16 H17 L72 L73 R87 G88 R90 L101 P119
Binding residue
(residue number reindexed from 1)		Y13 P14 G15 T16 G23 H24 L79 L80 R94 G95 R97 L108 P126
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H17 K41 R90 S128
Catalytic site (residue number reindexed from 1) H24 K48 R97 S135
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:0008771 [citrate (pro-3S)-lyase] ligase activity
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:5ts2, PDBe:5ts2, PDBj:5ts2
PDBsum5ts2
PubMed
UniProtQ9I6D1|COAD_PSEAE Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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