Structure of PDB 7n8m Chain A Binding Site BS03

Receptor Information
>7n8m Chain A (length=221) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVASVLPEDLAYAELYSDPPGLTPLPEEAPLIARSVAKRRNEFITVRHC
ARIALDQLGVPPAPILKGDKGEPCWPDGMVGSLTHCAGYRGAVVGRRDAV
RSVGIDAEPHDVLPNGVLDAISLPAERADMPRTMPAALHWDRILFCAKEA
TYKAWFPLTKRWLGFEDAHITFETDSTGWTGRFVSRILIDGSTLSGPPLT
TLRGRWSVERGLVLTAIVLAG
Ligand information
Ligand ID17I
InChIInChI=1S/C13H20N4O/c1-4-9-7-6-8-10(5-2)11(9)16-13(18)17-12(14)15-3/h6-8H,4-5H2,1-3H3,(H4,14,15,16,17,18)
InChIKeyIFRGRUBTWVGYDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\NC)/NC(=O)Nc1c(cccc1CC)CC
CACTVS 3.385CCc1cccc(CC)c1NC(=O)NC(=N)NC
ACDLabs 12.01O=C(Nc1c(cccc1CC)CC)NC(=N)NC
OpenEye OEToolkits 2.0.7CCc1cccc(c1NC(=O)NC(=N)NC)CC
FormulaC13 H20 N4 O
NameN-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea
ChEMBLCHEMBL5086953
DrugBank
ZINC
PDB chain7n8m Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n8m In Vitro and In Vivo Inhibition of the Mycobacterium tuberculosis Phosphopantetheinyl Transferase PptT by Amidinoureas.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		I129 F153
Binding residue
(residue number reindexed from 1)		I121 F145
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:7n8m, PDBe:7n8m, PDBj:7n8m
PDBsum7n8m
PubMed35044775
UniProtO33336|PPTT_MYCTU 4'-phosphopantetheinyl transferase PptT (Gene Name=pptT)

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