Structure of PDB 1xxx Chain B Binding Site BS01

Receptor Information

>1xxx Chain B (length=295) Species: 1773 (Mycobacterium tuberculosis)

FDVAARLGTLLTAMVTPFSGDGSLDTATAARLANHLVDQGCDGLVVSGTT
GESPTTTDGEKIELLRAVLEAVGDRARVIAGAGTYDTAHSIRLAKACAAE
GAHGLLVVTPYYSKPPQRGLQAHFTAVADATELPMLLYDIPGRSAVPIEP
DTIRALASHPNIVGVKDAKADLHSGAQIMADTGLAYYSGDDALNLPWLAM
GATGFISVIAHLAAGQLRELLSAFGSGDIATARKINIAVAPLCNAMSRLG
GVTLSKAGLRLQGIDVGDPRLPQVAATPEQIDALAADMRAASVLR

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 1xxx Chain B Residue 2002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xxx Crystal structure and kinetic study of dihydrodipicolinate synthase from Mycobacterium tuberculosis.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): A162 H164 I167
• Binding residue (residue number reindexed from 1): A157 H159 I162
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T54 Y117 Y143 R148 K171 I211
• Catalytic site (residue number reindexed from 1): T49 Y112 Y138 R143 K166 I206
• Enzyme Commision number: 4.3.3.7: 4-hydroxy-tetrahydrodipicolinate synthase.

Gene Ontology

Molecular Function

• GO:0008840 4-hydroxy-tetrahydrodipicolinate synthase activity
• GO:0016829 lyase activity

Biological Process

• GO:0009085 lysine biosynthetic process
• GO:0009089 lysine biosynthetic process via diaminopimelate
• GO:0019877 diaminopimelate biosynthetic process
• GO:0044281 small molecule metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0005886 plasma membrane

External links

• PDB: RCSB:1xxx, PDBe:1xxx, PDBj:1xxx
• PDBsum: 1xxx
• PubMed: 18062777
• UniProt: P9WP25|DAPA_MYCTU 4-hydroxy-tetrahydrodipicolinate synthase (Gene Name=dapA)