Structure of PDB 2d1f Chain A Binding Site BS01

Receptor Information
>2d1f Chain A (length=349) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKV
EGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGI
TCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTI
SLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYT
EYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWT
SAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKA
IDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLG
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain2d1f Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2d1f Structural, biochemical, and in vivo investigations of the threonine synthase from Mycobacterium tuberculosis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F68 K69 N95 V195 G196 N197 A198 G199 N200 A249 T326
Binding residue
(residue number reindexed from 1)		F59 K60 N86 V186 G187 N188 A189 G190 N191 A240 T317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K69 T93 D218 R222 L224 A249 T326
Catalytic site (residue number reindexed from 1) K60 T84 D209 R213 L215 A240 T317
Enzyme Commision number 4.2.3.1: threonine synthase.
Gene Ontology
Molecular Function
GO:0004795 threonine synthase activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0009088 threonine biosynthetic process
GO:0019344 cysteine biosynthetic process
GO:1901605 alpha-amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2d1f, PDBe:2d1f, PDBj:2d1f
PDBsum2d1f
PubMed18621388
UniProtP9WG59|THRC_MYCTU Threonine synthase (Gene Name=thrC)

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