Structure of PDB 4nah Chain D Binding Site BS02

Receptor Information
>4nah Chain D (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 information
Ligand ID2VJ
InChIInChI=1S/C24H25Cl2N5O3S/c1-2-14-10-20(35-24-28-12-19(30-24)23(33)34)31-21(29-14)15-5-3-4-6-16(15)22(32)27-11-13-7-8-17(25)18(26)9-13/h7-10,12,15-16H,2-6,11H2,1H3,(H,27,32)(H,28,30)(H,33,34)/t15-,16-/m0/s1
InChIKeyWDSSLFWZPVPKKI-HOTGVXAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)Sc4[nH]c(cn4)C(=O)O
ACDLabs 12.01Clc1ccc(cc1Cl)CNC(=O)C4CCCCC4c3nc(Sc2ncc(C(=O)O)n2)cc(n3)CC
CACTVS 3.370CCc1cc(Sc2[nH]c(cn2)C(O)=O)nc(n1)[C@H]3CCCC[C@@H]3C(=O)NCc4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 1.7.6CCc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)Sc4[nH]c(cn4)C(=O)O
CACTVS 3.370CCc1cc(Sc2[nH]c(cn2)C(O)=O)nc(n1)[CH]3CCCC[CH]3C(=O)NCc4ccc(Cl)c(Cl)c4
FormulaC24 H25 Cl2 N5 O3 S
Name2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098208317
PDB chain4nah Chain D Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nah Discovery of inhibitors of 4'-phosphopantetheine adenylyltransferase (PPAT) to validate PPAT as a target for antibacterial therapy.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		P9 C36 V37 G73 L75 R89 M106 N107
Binding residue
(residue number reindexed from 1)		P8 C35 V36 G72 L74 R88 M105 N106
Annotation score1
Enzymatic activity
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.
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:4nah, PDBe:4nah, PDBj:4nah
PDBsum4nah
PubMed24041904
UniProtP63820|COAD_STAAW Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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