Structure of PDB 3f3m Chain A Binding Site BS01

Receptor Information
>3f3m Chain A (length=155) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEHTIAVIPGSFDPITYGHLDIIERSTDRFDEIHVCVLKGTFSLEERMDL
IEQSVKHLPNVKVHQFSGLLVDYCEQVGAKTIIRGLRAVSDFEYELRLTS
MNKKLNNEIETLYMMSSTNYSFISSSIVKEVAAYRADISEFVPPYVEKAL
KKKFK
Ligand information
Ligand IDPPS
InChIInChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChIKeyGACDQMDRPRGCTN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=O)[CH]3O
ACDLabs 10.04O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
FormulaC10 H15 N5 O13 P2 S
Name3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
ChEMBL
DrugBankDB02902
ZINCZINC000004228233
PDB chain3f3m Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f3m The structure of Staphylococcus aureus phosphopantetheine adenylyltransferase in complex with 3'-phosphoadenosine 5'-phosphosulfate reveals a new ligand-binding mode
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G10 S11 G18 H19 R89 R92 Y99 I128 S129 S130 S131
Binding residue
(residue number reindexed from 1)		G10 S11 G18 H19 R84 R87 Y94 I123 S124 S125 S126
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H19 R92 S130
Catalytic site (residue number reindexed from 1) H19 R87 S125
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:3f3m, PDBe:3f3m, PDBj:3f3m
PDBsum3f3m
PubMed19851003
UniProtP63820|COAD_STAAW Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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