Structure of PDB 6u6c Chain F Binding Site BS01

Receptor Information
>6u6c Chain F (length=404) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIAEPTSHDPDSGGHFGGPSGWGGRYVPEALMAVIEEVTAAYQKERVSQD
FLDDLDRLQANYAGRPSPLYEATRLSQHAGSARIFLKREDLNHTGSHKIN
NVLGQALLARRMGKTRVIAETGAGQHGVATATACALLGLDCVIYMGGIDT
ARQALNVARMRLLGAEVVAVQTGSKTLKDAINEAFRDWVANADNTYYCFG
TAAGPHPFPTMVRDFQRIIGMEARVQIQGQAGRLPDAVVACVGGGSNAIG
IFHAFLDDPGVRLVGFEAAGDGVETGRHAATFTAGSPGAFHGSFSYLLQD
EDGQTIESHSISAGLDYPGVGPEHAWLKEAGRVDYRPITDSEAMDAFGLL
CRMEGIIPAIESAHAVAGALKLGVELGRGAVIVVNLSGRGDKDVETAAKW
FGLL
Ligand information
Ligand IDPZV
InChIInChI=1S/C16H15FN2O3S/c1-18-23(21,22)12-6-7-15-11(10-12)8-9-19(15)16(20)13-4-2-3-5-14(13)17/h2-7,10,18H,8-9H2,1H3
InChIKeyMLAUXXOCJYXBIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2cc(S(NC)(=O)=O)cc3CCN(C(c1ccccc1F)=O)c23
CACTVS 3.385CN[S](=O)(=O)c1ccc2N(CCc2c1)C(=O)c3ccccc3F
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c3ccccc3F
FormulaC16 H15 F N2 O3 S
Name1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
ChEMBLCHEMBL4470644
DrugBank
ZINCZINC000058290514
PDB chain6u6c Chain F Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6u6c Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Resolution2.402 Å
Binding residue
(original residue number in PDB)		Y29 F188 W191 Y200 F202 G207 P208 H294
Binding residue
(residue number reindexed from 1)		Y26 F185 W188 Y197 F199 G204 P205 H291
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K101 E123 S390
Catalytic site (residue number reindexed from 1) K98 E120 S387
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0016829 lyase activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
GO:1901605 alpha-amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6u6c, PDBe:6u6c, PDBj:6u6c
PDBsum6u6c
PubMed31930594
UniProtP9WFX9|TRPB_MYCTU Tryptophan synthase beta chain (Gene Name=trpB)

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