Structure of PDB 3ht5 Chain A Binding Site BS01

Receptor Information
>3ht5 Chain A (length=335) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHTDHMVSIDYAEGRGWHNARVIPYGPIELDPSAIVLHYAQEVFEGLKAY
RWADGSIVSFRADANAARLRSSARRLAIPELPDAVFIESLRQLIAVDKAW
VPGAGGEEALYLRPFIFATEPGLGVRPATQYRYLLIASPAGAYFKGGIAP
VSVWVSTEYVRACPGGTGAAKFGGNYAASLLAQAEAAENGCDQVVWLDAV
ERRYIEEMGGMNIFFVLGSGGSARLVTPELSGSLLPGITRDSLLQLAIDA
GFAVEERRIDIDEWQKKAAAGEITEVFACGTAAVITPVARVRHGASEFRI
ADGQPGEVTMALRDTLTGIQRGTFADTHGWMARLG
Ligand information
Ligand IDPMP
InChIInChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CN)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
FormulaC8 H13 N2 O5 P
Name4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
PYRIDOXAMINE-5'-PHOSPHATE
ChEMBLCHEMBL1235353
DrugBankDB02142
ZINCZINC000001532708
PDB chain3ht5 Chain A Residue 6236 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ht5 The 1.9 A structure of the branched-chain amino-acid transaminase (IlvE) from Mycobacterium tuberculosis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R101 K204 Y209 E240 G243 M244 N245 L268 G270 I271 T272 T314
Binding residue
(residue number reindexed from 1)		R68 K171 Y176 E207 G210 M211 N212 L235 G237 I238 T239 T281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K204
Catalytic site (residue number reindexed from 1) K171
Enzyme Commision number 2.6.1.42: branched-chain-amino-acid transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004084 branched-chain-amino-acid transaminase activity
GO:0005515 protein binding
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0052654 L-leucine-2-oxoglutarate transaminase activity
GO:0052655 L-valine-2-oxoglutarate transaminase activity
GO:0052656 L-isoleucine-2-oxoglutarate transaminase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009081 branched-chain amino acid metabolic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009098 L-leucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0018272 protein-pyridoxal-5-phosphate linkage via peptidyl-N6-pyridoxal phosphate-L-lysine
GO:0071267 L-methionine salvage

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ht5, PDBe:3ht5, PDBj:3ht5
PDBsum3ht5
PubMed19923721
UniProtP9WQ75|ILVE_MYCTU Branched-chain-amino-acid aminotransferase (Gene Name=ilvE)

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