Structure of PDB 7n8e Chain A Binding Site BS03

Receptor Information
>7n8e Chain A (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 ID0UD
InChIInChI=1S/C16H26N4O/c1-6-18-15(17)20-16(21)19-14-12(10(2)3)8-7-9-13(14)11(4)5/h7-11H,6H2,1-5H3,(H4,17,18,19,20,21)
InChIKeyABOWUZLWUNTBAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\NCC)/NC(=O)Nc1c(cccc1C(C)C)C(C)C
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C
ACDLabs 12.01O=C(Nc1c(cccc1C(C)C)C(C)C)NC(=N)NCC
FormulaC16 H26 N4 O
NameN-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea
ChEMBLCHEMBL5082034
DrugBank
ZINC
PDB chain7n8e Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n8e In Vitro and In Vivo Inhibition of the Mycobacterium tuberculosis Phosphopantetheinyl Transferase PptT by Amidinoureas.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		N123 G124
Binding residue
(residue number reindexed from 1)		N114 G115
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:7n8e, PDBe:7n8e, PDBj:7n8e
PDBsum7n8e
PubMed35044775
UniProtO33336|PPTT_MYCTU 4'-phosphopantetheinyl transferase PptT (Gene Name=pptT)

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