Structure of PDB 3dtg Chain B Binding Site BS01

Receptor Information
>3dtg Chain B (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 IDOBZ
InChIInChI=1S/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2
InChIKeyXYEOALKITRFCJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CON
CACTVS 3.341NOCc1ccccc1
ACDLabs 10.04[(aminooxy)methyl]benzene
FormulaC7 H9 N O
NameO-benzylhydroxylamine
ChEMBLCHEMBL443652
DrugBank
ZINCZINC000000155377
PDB chain3dtg Chain A Residue 371 [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)		Y72 V158
Binding residue
(residue number reindexed from 1)		Y67 V153
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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