Structure of PDB 6dwe Chain B Binding Site BS01

Receptor Information
>6dwe Chain B (length=404) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAEPTSHDPDSGGHFGGPSGWGGRYVPEALMAVIEEVTAAYQKERVSQDF
LDDLDRLQANYAGRPSPLYEATRLSQHAGSARIFLKREDLNHTGSHKINN
VLGQALLARRMGKTRVIAETGAGQHGVATATACALLGLDCVIYMGGIDTA
RQALNVARMRLLGAEVVAVQTGSKTLKDAINEAFRDWVANADNTYYCFGT
AAGPHPFPTMVRDFQRIIGMEARVQIQGQAGRLPDAVVACVGGGSNAIGI
FHAFLDDPGVRLVGFEAAGDGVETGRHAATFTAGSPGAFHGSFSYLLQDE
DGQTIESHSISAGLDYPGVGPEHAWLKEAGRVDYRPITDSEAMDAFGLLC
RMEGIIPAIESAHAVAGALKLGVELGRGAVIVVNLSGRGDKDVETAAKWF
GLLG
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 chain6dwe Chain B 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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PDB6dwe Crystal structure of tryptophan synthase from M. tuberculosis - closed form with BRD6309 bound
Resolution2.691 Å
Binding residue
(original residue number in PDB)		H100 K101 T124 G125 A126 G127 Q128 H129 T204 G246 G248 S249 N250 G317 E364 S390
Binding residue
(residue number reindexed from 1)		H96 K97 T120 G121 A122 G123 Q124 H125 T200 G242 G244 S245 N246 G313 E360 S386
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K101 E123 S390
Catalytic site (residue number reindexed from 1) K97 E119 S386
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:6dwe, PDBe:6dwe, PDBj:6dwe
PDBsum6dwe
PubMed
UniProtP9WFX9|TRPB_MYCTU Tryptophan synthase beta chain (Gene Name=trpB)

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