Structure of PDB 7bdw Chain A Binding Site BS02

Receptor Information
>7bdw Chain A (length=218) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDQLIASVVPELLPSAELYEDPPGLEPLPEEEPLIAKSVAKRRNEFITVR
YCARQALSVLGIPEVPILKGDKGQPLWPDGIVGSMTHTEGFRGAVVGRTG
EVRSVGIDAEPHDVLPNGVLKSIALPVERDELDALPAGTHWDRLLFCAKE
TTYKAWFPLTARWLGFEDAHITIDPDGTFTSRILVDGRANDGTVLSAFDG
RWIIDKGLILTAIVVPKL
Ligand information
Ligand IDFD7
InChIInChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyVHGRQUGTHVVVTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)NC(=N)NCC)CC
OpenEye OEToolkits 2.0.6[H]/N=C(/NCC)\NC(=O)Nc1c(cccc1CC)CC
CACTVS 3.385CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
FormulaC14 H22 N4 O
NameN-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
ChEMBLCHEMBL5082711
DrugBank
ZINC
PDB chain7bdw Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bdw Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		K152 E153 Y156 L167 G168 F169
Binding residue
(residue number reindexed from 1)		K149 E150 Y153 L164 G165 F166
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bdw, PDBe:7bdw, PDBj:7bdw
PDBsum7bdw
PubMed34508141
UniProtB1MD73

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