Structure of PDB 5tcj Chain D Binding Site BS01

Receptor Information
>5tcj Chain D (length=399) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSHDPDSGGHFGGPSGWGGRYVPEALMAVIEEVTAAYQKERVSQDFLDDL
DRLQANYAGRPSPLYEATRLSQHAGSARIFLKREDLNHTGSHKINNVLGQ
ALLARRMGKTRVIAETGAGQHGVATATACALLGLDCVIYMGGIDTARQAL
NVARMRLLGAEVVAVQTGSKTLKDAINEAFRDWVANADNTYYCFGTAAGP
HPFPTMVRDFQRIIGMEARVQIQGQAGRLPDAVVACVGGGSNAIGIFHAF
LDDPGVRLVGFEAAGDGVETGRHAATFTAGSPGAFHGSFSYLLQDEDGQT
IESHSISAGLDYPGVGPEHAWLKEAGRVDYRPITDSEAMDAFGLLCRMEG
IIPAIESAHAVAGALKLGVELGRGAVIVVNLSGRGDKDVETAAKWFGLL
Ligand information
Ligand IDP1T
InChIInChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,13-14H,2,4-5H2,1H3,(H,15,16)(H2,17,18,19)
InChIKeyBXUDKFHCAMQSRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=C)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(=C)C(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNC(=C)/C(=O)O)C
FormulaC11 H15 N2 O7 P
Name2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID
ChEMBL
DrugBank
ZINCZINC000103552502
PDB chain5tcj Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5tcj A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H100 K101 T124 G125 A126 Q128 H129 T204 G246 G248 S249 N250 G317 E364 S390 G391
Binding residue
(residue number reindexed from 1)		H92 K93 T116 G117 A118 Q120 H121 T196 G238 G240 S241 N242 G309 E356 S382 G383
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K101 E123 S390
Catalytic site (residue number reindexed from 1) K93 E115 S382
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5tcj, PDBe:5tcj, PDBj:5tcj
PDBsum5tcj
PubMed28671682
UniProtP9WFX9|TRPB_MYCTU Tryptophan synthase beta chain (Gene Name=trpB)

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