Structure of PDB 6usa Chain F Binding Site BS01

Receptor Information
>6usa Chain F (length=400) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSHDPDSGGHFGGPSGWGGRYVPEALMAVIEEVTAAYQKERVSQDFLDD
LDRLQANYAGRPSPLYEATRLSQHAGSARIFLKREDLNHTGSHKINNVLG
QALLARRMGKTRVIAETGAGQHGVATATACALLGLDCVIYMGGIDTARQA
LNVARMRLLGAEVVAVQTGSKTLKDAINEAFRDWVANADNTYYCFGTAAG
PHPFPTMVRDFQRIIGMEARVQIQGQAGRLPDAVVACVGGGSNAIGIFHA
FLDDPGVRLVGFEAAGDGVETGRHAATFTAGSPGAFHGSFSYLLQDEDGQ
TIESHSISAGLDYPGVGPEHAWLKEAGRVDYRPITDSEAMDAFGLLCRME
GIIPAIESAHAVAGALKLGVELGRGAVIVVNLSGRGDKDVETAAKWFGLL
Ligand information
Ligand IDPZJ
InChIInChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14-/m0/s1
InChIKeyCRYVRLLTCKZRFB-KBPBESRZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O
CACTVS 3.385O[CH]1C[S](=O)(=O)C[CH]1N2CCN(CC2)c3ccccc3Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N2CCN(CC2)C3CS(=O)(=O)CC3O)Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N2CCN(CC2)[C@H]3CS(=O)(=O)C[C@@H]3O)Cl
CACTVS 3.385O[C@H]1C[S](=O)(=O)C[C@@H]1N2CCN(CC2)c3ccccc3Cl
FormulaC14 H19 Cl N2 O3 S
Name(3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
ChEMBLCHEMBL4533934
DrugBank
ZINCZINC000032743327
PDB chain6usa Chain F Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6usa Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Resolution2.406 Å
Binding residue
(original residue number in PDB)		F188 W191 Y200 F202 P208 F211 H294 G295
Binding residue
(residue number reindexed from 1)		F181 W184 Y193 F195 P201 F204 H287 G288
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K101 E123 S390
Catalytic site (residue number reindexed from 1) K94 E116 S383
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:6usa, PDBe:6usa, PDBj:6usa
PDBsum6usa
PubMed31930594
UniProtP9WFX9|TRPB_MYCTU Tryptophan synthase beta chain (Gene Name=trpB)

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