Structure of PDB 3t78 Chain A Binding Site BS01

Receptor Information
>3t78 Chain A (length=257) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVLDSILEGVRADVAAREASVSLSEIKAAAAAAPPPLDVMAALREPGIGV
IAEVKRASPSAGALATIADPAKLAQAYQDGGARIVSVVTEQRRFQGSLDD
LDAVRASVSIPVLRKDFVVQPYQIHEARAHGADMLLLIVAALEQSVLVSM
LDRTESLGMTALVEVHTEQEADRALKAGAKVIGVNARDLMTLDRDCFARI
APGLPSSVIRIAESGVRGTADLLAYAGAGADAVLVGEGLVTSGDPRAAVA
DLVTAGT
Ligand information
Ligand ID5RG
InChIInChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKeyFPQMGQZTBWIHDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(c(cc1F)C(=O)O)N
CACTVS 3.370Nc1ccc(F)cc1C(O)=O
ACDLabs 12.01O=C(O)c1cc(F)ccc1N
FormulaC7 H6 F N O2
Name2-amino-5-fluorobenzoic acid
ChEMBLCHEMBL4585642
DrugBank
ZINCZINC000000165667
PDB chain3t78 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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PDB3t78 Structural Insights and Inhibition of Mycobacterium tuberculosis Indole Glycerol Phosphate Synthase (IGPS): an Essential Enzyme for Tryptophan Biosynthesis
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S62 P63 S64 F98 F121 R191 L193
Binding residue
(residue number reindexed from 1)		S58 P59 S60 F94 F117 R187 L189
Annotation score1
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 K115 E164 N185 E213 S214
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:3t78, PDBe:3t78, PDBj:3t78
PDBsum3t78
PubMed
UniProtP9WFX7|TRPC_MYCTU Indole-3-glycerol phosphate synthase (Gene Name=trpC)

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