Structure of PDB 3dtg Chain A Binding Site BS01

Receptor Information
>3dtg Chain A (length=363) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEFTVSANTNPATDAVRESILANPGFGKYYTDHMVSIDYTVDEGWHNAQV
IPYGPIQLDPSAIVLHYGQEIFEGLKAYRWADGSIVSFRPEANAARLQSS
ARRLAIPELPEEVFIESLRQLIAVDEKWVPPAGGEESLYLRPFVIATEPG
LGVRPSNEYRYLLIASPAGAYFKGGIKPVSVWLSHEYVRASPGGTGAAKF
GGNYAASLLAQAQAAEMGCDQVVWLDAIERRYVEEMGGMNLFFVFGSGGS
ARLVTPELSGSLLPGITRDSLLQLATDAGFAVEERKIDVDEWQKKAGAGE
ITEVFACGTAAVITPVSHVKHHDGEFTIADGQPGEITMALRDTLTGIQRG
TFADTHGWMARLN
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 chain3dtg Chain A Residue 369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dtg Structural analysis of mycobacterial branched chain aminotransferase - implications for inhibitor design
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R101 R194 K204 Y209 E240 G243 L268 I271 T272 T314
Binding residue
(residue number reindexed from 1)		R96 R189 K199 Y204 E235 G238 L263 I266 T267 T309
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K204
Catalytic site (residue number reindexed from 1) K199
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: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

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Molecular Function
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Biological Process
External links
PDB RCSB:3dtg, PDBe:3dtg, PDBj:3dtg
PDBsum3dtg
PubMed
UniProtA0R066|ILVE_MYCS2 Branched-chain-amino-acid aminotransferase (Gene Name=ilvE)

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