Structure of PDB 5ypy Chain B Binding Site BS02

Receptor Information
>5ypy Chain B (length=90) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNVILELTVRNHPGVMTHVCGLFARRAFNVEGILCLPIQDSDKSHIWLLV
NDDQRLEQMISQIDKLEDVVKVQRNQSDPTMFNKIAVFFQ
Ligand information
Ligand IDVAL
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[C@H](N)C(O)=O
CACTVS 3.341CC(C)[CH](N)C(O)=O
FormulaC5 H11 N O2
NameVALINE
ChEMBLCHEMBL43068
DrugBankDB00161
ZINCZINC000000895099
PDB chain5ypy Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ypy Crystallographic Structures of IlvN·Val/Ile Complexes: Conformational Selectivity for Feedback Inhibition of Aceto Hydroxy Acid Synthases.
Resolution1.966 Å
Binding residue
(original residue number in PDB)		H20 V23 M24 C43
Binding residue
(residue number reindexed from 1)		H12 V15 M16 C35
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.64,Kd~23uM
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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Biological Process
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Cellular Component
External links
PDB RCSB:5ypy, PDBe:5ypy, PDBj:5ypy
PDBsum5ypy
PubMed30887800
UniProtP0ADF8|ILVN_ECOLI Acetolactate synthase isozyme 1 small subunit (Gene Name=ilvN)

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