Structure of PDB 5yum Chain A Binding Site BS01

Receptor Information
>5yum Chain A (length=91) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HDNVILELTVRNHPGVMTHVCGLFARRAFNVEGILCLPIQDSDKSHIWLL
VNDDQRLEQMISQIDKLEDVVKVQRNQSDPTMFNKIAVFFQ
Ligand information
Ligand IDILE
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyAGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)O)N
CACTVS 3.341CC[CH](C)[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C(C)CC
CACTVS 3.341CC[C@H](C)[C@H](N)C(O)=O
FormulaC6 H13 N O2
NameISOLEUCINE
ChEMBLCHEMBL1233584
DrugBankDB00167
ZINCZINC000003581355
PDB chain5yum Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yum Crystallographic Structures of IlvN·Val/Ile Complexes: Conformational Selectivity for Feedback Inhibition of Aceto Hydroxy Acid Synthases.
Resolution2.432 Å
Binding residue
(original residue number in PDB)		N19 H20 V23 M24 C43
Binding residue
(residue number reindexed from 1)		N12 H13 V16 M17 C36
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.65,Ki=223uM
Enzymatic activity
Enzyme Commision number 2.2.1.6: acetolactate synthase.
Gene Ontology
Molecular Function
GO:0003984 acetolactate synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:1990610 acetolactate synthase regulator activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5yum, PDBe:5yum, PDBj:5yum
PDBsum5yum
PubMed30887800
UniProtP0ADF8|ILVN_ECOLI Acetolactate synthase isozyme 1 small subunit (Gene Name=ilvN)

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