Structure of PDB 7n8e Chain B Binding Site BS03

Receptor Information
>7n8e Chain B (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 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)		K156 E157 Y160 W170 L171 G172 F173
Binding residue
(residue number reindexed from 1)		K148 E149 Y152 W162 L163 G164 F165
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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