Structure of PDB 6usa Chain A Binding Site BS01

Receptor Information
>6usa Chain A (length=249) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EASRLGPVFDSCRANNRAALIGYLPTGYPDVPASVAAMTALVESGCDIIE
VGVPYSDPGMDGPTIARATEAALRGGVRVRDTLAAVEAISIAGGRAVVMT
YWNPVLRYGVDAFARDLAAAGGLGLITPDLIPDEAQQWLAASEEHRLDRI
FLVAPSSTPERLAATVEASRGFVYAASSQAAPELVGRVKAVSDIPVGVGL
GVRSRAQAAQIAQYADGVIVGSALVTALTEGLPRLRALTGELAAGVRLG
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 B 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)		G66 D136
Binding residue
(residue number reindexed from 1)		G59 D129
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E57 D68 Y181
Catalytic site (residue number reindexed from 1) E50 D61 Y174
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
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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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
UniProtP9WFY1|TRPA_MYCTU Tryptophan synthase alpha chain (Gene Name=trpA)

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