Structure of PDB 5u3f Chain B Binding Site BS01

Receptor Information
>5u3f Chain B (length=328) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHTDHMVSIDYAEGRGWHNARVIPYGPIELDPSAIVLHYAQEVFEGLKAY
RWADGSIVSFRADANAARLRSSARRLAIPELPDAVFIESLRQLIAVDKAW
VPGAGGEEALYLRPFIFATEPGLGVRPATQYRYLLIASPAIAPVSVWVST
EYVRACPGGTGAAKFGGNYAASLLAQAEAAENGCDQVVWLDAVERRYIEE
MGGMNIFFVLGSGGSARLVTPELSGSLLPGITRDSLLQLAIDAGFAVEER
RIDIDEWQKKAAAGEITEVFACGTAAVITPVARVRHGASEFRIADGQPGE
VTMALRDTLTGIQRGTFADTHGWMARLG
Ligand information
Ligand ID7TS
InChIInChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
InChIKeyPXWFNGNWQUPGPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
ACDLabs 12.01n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O)(O)=O
FormulaC11 H14 N3 O7 P
Name(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
ChEMBL
DrugBankDB03097
ZINCZINC000002046808
PDB chain5u3f Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5u3f Mechanism-Based Inhibition of the Mycobacterium tuberculosis Branched-Chain Aminotransferase by d- and l-Cycloserine.
Resolution1.695 Å
Binding residue
(original residue number in PDB)		G79 R101 Y144 K204 Y209 E240 G243 M244 N245 L268 G270 I271 T272 G313 T314
Binding residue
(residue number reindexed from 1)		G46 R68 Y111 K164 Y169 E200 G203 M204 N205 L228 G230 I231 T232 G273 T274
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K204
Catalytic site (residue number reindexed from 1) K164
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5u3f, PDBe:5u3f, PDBj:5u3f
PDBsum5u3f
PubMed28272868
UniProtP9WQ75|ILVE_MYCTU Branched-chain-amino-acid aminotransferase (Gene Name=ilvE)

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