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Receptor Information

>4nau Chain A (length=159) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EHTIAVIPGSFDPITYGHLDIIERSTDRFDEIHVCVLKNSKKEGTFSLEE
RMDLIEQSVKHLPNVKVHQFSGLLVDYCEQVGAKTIIRGLRAVSDFEYEL
RLTSMNKKLNNEIETLYMMSSTNYSFISSSIVKEVAAYRADISEFVPPYV
EKALKKKFK

Ligand ID

AGS

InChI

InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

InChIKey

NLTUCYMLOPLUHL-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01	O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O

Formula

C10 H16 N5 O12 P3 S

Name

PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE

PDB chain

4nau 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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Structure summary

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PDB	4nau Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy.
Resolution	2.33 Å
Binding residue (original residue number in PDB)	S11 G18 H19 I22 R89 R92 S121 I128 S129 S130 S131
Binding residue (residue number reindexed from 1)	S10 G17 H18 I21 R88 R91 S120 I127 S128 S129 S130
Annotation score	4

Catalytic site (original residue number in PDB)	H19 K43 R92 S130
Catalytic site (residue number reindexed from 1)	H18 K42 R91 S129
Enzyme Commision number	2.7.7.3: pantetheine-phosphate adenylyltransferase.

	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

PDB	RCSB:4nau, PDBe:4nau, PDBj:4nau
PDBsum	4nau
PubMed	24041904
UniProt	P63820\|COAD_STAAW Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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Structure of PDB 4nau Chain A Binding Site BS01