Structure of PDB 4nat Chain A Binding Site BS01

Receptor Information
>4nat Chain A (length=153) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHTIAVIPGSFDPITYGHLDIIERSTDRFDEIHVCVLGTFSLEERMDLIE
QSVKHLPNVKVHQFSGLLVDYCEQVGAKTIIRGLRAVSDFEYELRLTSMN
KKLNNEIETLYMMSSTNYSFISSSIVKEVAAYRADISEFVPPYVEKALKK
KFK
Ligand information
Ligand ID2W5
InChIInChI=1S/C20H23Cl2N3O3/c1-27-17-10-18(28-2)25-19(24-17)13-5-3-4-6-14(13)20(26)23-11-12-7-8-15(21)16(22)9-12/h7-10,13-14H,3-6,11H2,1-2H3,(H,23,26)/t13-,14-/m1/s1
InChIKeyWLATXSVSKGEBKX-ZIAGYGMSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Cl)CNC(=O)C3CCCCC3c2nc(OC)cc(OC)n2
CACTVS 3.385COc1cc(OC)nc(n1)[C@@H]2CCCC[C@H]2C(=O)NCc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.7.6COc1cc(nc(n1)[C@@H]2CCCC[C@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)OC
OpenEye OEToolkits 1.7.6COc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)OC
CACTVS 3.385COc1cc(OC)nc(n1)[CH]2CCCC[CH]2C(=O)NCc3ccc(Cl)c(Cl)c3
FormulaC20 H23 Cl2 N3 O3
Name(1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide
ChEMBL
DrugBank
ZINCZINC000098208333
PDB chain4nat 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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PDB4nat Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		C36 G73 L74 L75 L103 N107
Binding residue
(residue number reindexed from 1)		C35 G66 L67 L68 L96 N100
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.48,IC50=330nM
Enzymatic activity
Catalytic site (original residue number in PDB) H19 R92 S130
Catalytic site (residue number reindexed from 1) H18 R85 S123
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:4nat, PDBe:4nat, PDBj:4nat
PDBsum4nat
PubMed24041904
UniProtP63820|COAD_STAAW Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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