Structure of PDB 6xxy Chain B Binding Site BS03

Receptor Information
>6xxy Chain B (length=358) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESYNIAVLAGDGIGPEVMAEAIKVLNRVQEKFGFKLNFNEFFVGGAAIE
HCGYPLPAETLKGCDQADAILFGSVGGPKWTNLPPDQQPERGALLPLRKH
FKLFCNLRPATLYKGLEKFCPLRADIAAKGFDMVVVRELTGGIYFGQPKG
REGDGVQTKAFDTEVYYKYEIERIARAAFEAAMKRNKKVTSVDKANVLQS
SILWRETVTEMAKDYPEVTLEHIYIDNATMQLIKSPESFDVLLCSNIFGD
IISDEAAMITGSMGMLPSASLNEEGFGLYEPAGGSAPDIAGKGIANPIAQ
ILSAAMMLRYSFNLNEAADAIESAVQKVLASGHRTADLADDSTPVSTAEM
GTLITQAI
Ligand information
Ligand IDO45
InChIInChI=1S/C6H9NO4/c1-4(2)3-11-7-5(8)6(9)10/h1,3H2,2H3,(H,7,8)(H,9,10)
InChIKeyGDURBQSLKIXQCN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=C)CONC(=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=C)CONC(=O)C(=O)O
FormulaC6 H9 N O4
Name2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6xxy Chain A Residue 404 [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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PDB6xxy Crystal structure of Haemophilus influenzae 3-isopropylmalate dehydrogenase (LeuB) in complex with the inhibitor O-isobutenyl oxalylhydroxamate.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		K194 D226
Binding residue
(residue number reindexed from 1)		K194 D226
Annotation score1
Binding affinityMOAD: ic50=2.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y144 K194 D226 D250
Catalytic site (residue number reindexed from 1) Y144 K194 D226 D250
Enzyme Commision number 1.1.1.85: 3-isopropylmalate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003862 3-isopropylmalate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0009098 L-leucine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xxy, PDBe:6xxy, PDBj:6xxy
PDBsum6xxy
PubMed32059844
UniProtP43860|LEU3_HAEIN 3-isopropylmalate dehydrogenase (Gene Name=leuB)

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