Structure of PDB 7b4s Chain A Binding Site BS01

Receptor Information

>7b4s Chain A (length=217) Species: 561007 (Mycobacteroides abscessus ATCC 19977)

DQLIASVVPELLPSAELYEDPPGLEPLPEEEPLIAKSVAKRRNEFITVRY
CARQALSVLGIPEVPILKGDKGQPLWPDGIVGSMTHTEGFRGAVVGRTGE
VRSVGIDAEPHDVLPNGVLKSIALPVERDELDALPAGTHWDRLLFCAKET
TYKAWFPLTARWLGFEDAHITIDPDGTFTSRILVDGRANDGTVLSAFDGR
WIIDKGLILTAIVVPKL

Ligand information

• Ligand ID: P62
• InChI: InChI=1S/C16H21ClN4OS/c1-21(2)8-7-18-10-14-13(15(22)20-16(23)19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,7-10H2,1-2H3,(H2,19,20,22,23)
• InChIKey: BODROOXVZKSZLI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O
  OpenEye OEToolkits 2.0.7: CN(C)CCNCC1=C(C(=NC(=S)N1)O)Cc2ccc(cc2)Cl
• Formula: C16 H21 Cl N4 O S
• Name: 5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione
• PDB chain: 7b4s Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7b4s Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
• Resolution: 1.38 Å
• Binding residue (original residue number in PDB): K75 Y156 F160 W166 L167 F169
• Binding residue (residue number reindexed from 1): K71 Y152 F156 W162 L163 F165
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion 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

Cellular Component

• GO:0009366 enterobactin synthetase complex

External links

• PDB: RCSB:7b4s, PDBe:7b4s, PDBj:7b4s
• PDBsum: 7b4s
• PubMed: 34508141
• UniProt: B1MD73