Structure of PDB 3t40 Chain A Binding Site BS01

Receptor Information
>3t40 Chain A (length=251) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVLDSILEGVRADVAAREASVSLSEIKAAAAAAPPPLDVMAALREPGIGV
IAEVKRTIADPAKLAQAYQDGGARIVSVVTEQRRFQGSLDDLDAVRASVS
IPVLRKDFVVQPYQIHEARAHGADMLLLIVAALEQSVLVSMLDRTESLGM
TALVEVHTEQEADRALKAGAKVIGVNARDVDRDCFARIAPGLPSSVIRIA
ESGVRGTADLLAYAGAGADAVLVGEGLVTSGDPRAAVADLVTAGTHPSCP
K
Ligand information
Ligand ID3RG
InChIInChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKeyPJUXPMVQAZLJEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)O)NCC(=O)O
ACDLabs 12.01O=C(O)c1ccccc1NCC(=O)O
CACTVS 3.370OC(=O)CNc1ccccc1C(O)=O
FormulaC9 H9 N O4
Name2-[(carboxymethyl)amino]benzoic acid
ChEMBLCHEMBL443231
DrugBank
ZINCZINC000000050907
PDB chain3t40 Chain A Residue 273 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t40 Structural Insights and Inhibition of Mycobacterium tuberculosis Indole Glycerol Phosphate Synthase (IGPS): an Essential Enzyme for Tryptophan Biosynthesis
Resolution1.752 Å
Binding residue
(original residue number in PDB)		E57 K59 F98 K119 D120 L140 E168
Binding residue
(residue number reindexed from 1)		E53 K55 F85 K106 D107 L127 E155
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E57 K59 K119 E168 N189 E219 S220
Catalytic site (residue number reindexed from 1) E53 K55 K106 E155 N176 E201 S202
Enzyme Commision number 4.1.1.48: indole-3-glycerol-phosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004425 indole-3-glycerol-phosphate synthase activity
GO:0004640 phosphoribosylanthranilate isomerase activity
GO:0016830 carbon-carbon lyase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
GO:0046391 5-phosphoribose 1-diphosphate metabolic process
Cellular Component
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:3t40, PDBe:3t40, PDBj:3t40
PDBsum3t40
PubMed
UniProtP9WFX7|TRPC_MYCTU Indole-3-glycerol phosphate synthase (Gene Name=trpC)

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