Structure of PDB 3kgf Chain A Binding Site BS04

Receptor Information
>3kgf Chain A (length=452) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWTVDIPIDPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESVP
PVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRAL
LQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGFA
PDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFVR
TSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYER
AMLRLSDGPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLGPN
MTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKVQATGHQ
VIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTHPGGIHV
EITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAFLVAEML
RD
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain3kgf Chain A Residue 464 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kgf Synergistic allostery, a sophisticated regulatory network for the control of aromatic amino acid biosynthesis in Mycobacterium tuberculosis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R145 R148 H164
Binding residue
(residue number reindexed from 1)		R139 R142 H158
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0051260 protein homooligomerization
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kgf, PDBe:3kgf, PDBj:3kgf
PDBsum3kgf
PubMed20667835
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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