Structure of PDB 7n8l Chain B Binding Site BS02

Receptor Information
>7n8l Chain B (length=220) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVASVLPDLAYAELYSDPPGLTPLPEEAPLIARSVAKRRNEFITVRHCA
RIALDQLGVPPAPILKGDKGEPCWPDGMVGSLTHCAGYRGAVVGRRDAVR
SVGIDAEPHDVLPNGVLDAISLPAERADMPRTMPAALHWDRILFCAKEAT
YKAWFPLTKRWLGFEDAHITFETDSTGWTGRFVSRILIDGSTLSGPPLTT
LRGRWSVERGLVLTAIVLAG
Ligand information
Ligand ID10I
InChIInChI=1S/C15H24N4O/c1-4-10-17-14(16)19-15(20)18-13-11(5-2)8-7-9-12(13)6-3/h7-9H,4-6,10H2,1-3H3,(H4,16,17,18,19,20)
InChIKeyDWPYTUBIBPCLBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCNC(=N)NC(=O)Nc1c(CC)cccc1CC
OpenEye OEToolkits 2.0.7CCCNC(=N)NC(=O)Nc1c(cccc1CC)CC
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCC)/NC(=O)Nc1c(cccc1CC)CC
ACDLabs 12.01O=C(Nc1c(cccc1CC)CC)NC(=N)NCCC
FormulaC15 H24 N4 O
NameN-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea
ChEMBLCHEMBL5084796
DrugBank
ZINC
PDB chain7n8l Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n8l In Vitro and In Vivo Inhibition of the Mycobacterium tuberculosis Phosphopantetheinyl Transferase PptT by Amidinoureas.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		E157 Y160 W170 L171 G172 F173
Binding residue
(residue number reindexed from 1)		E148 Y151 W161 L162 G163 F164
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.8.7: holo-[acyl-carrier-protein] synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0008897 holo-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0016780 phosphotransferase activity, for other substituted phosphate groups
GO:0046872 metal ion binding
Biological Process
GO:0009237 siderophore metabolic process
GO:0009239 enterobactin biosynthetic process
GO:0019290 siderophore biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009366 enterobactin synthetase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7n8l, PDBe:7n8l, PDBj:7n8l
PDBsum7n8l
PubMed35044775
UniProtO33336|PPTT_MYCTU 4'-phosphopantetheinyl transferase PptT (Gene Name=pptT)

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