Structure of PDB 7bdw Chain B Binding Site BS01

Receptor Information
>7bdw Chain B (length=75) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGHLASAIADEIRAVLRSGDPIDHHRPLETLGLDALMGLELRNRLEASLG
ITLPVALVWAYPTISDLATALCERM
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)		A2105 W2129
Binding residue
(residue number reindexed from 1)		A35 W59
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.292: (phenol)carboxyphthiodiolenone synthase.
Gene Ontology
Molecular Function
GO:0031177 phosphopantetheine binding

View graph for
Molecular Function
External links
PDB RCSB:7bdw, PDBe:7bdw, PDBj:7bdw
PDBsum7bdw
PubMed34508141
UniProtP96202|PPSC_MYCTU Phenolphthiocerol/phthiocerol polyketide synthase subunit C (Gene Name=ppsC)

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