Structure of PDB 6usa Chain D Binding Site BS02

Receptor Information
>6usa Chain D (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 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 chain6usa Chain D Residue 502 [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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PDB6usa Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Resolution2.406 Å
Binding residue
(original residue number in PDB)		H100 K101 T124 G125 A126 G127 Q128 H129 T204 G246 G248 S249 N250 G317 E364 S390 G391
Binding residue
(residue number reindexed from 1)		H97 K98 T121 G122 A123 G124 Q125 H126 T201 G243 G245 S246 N247 G314 E361 S387 G388
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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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