Structure of PDB 8upq Chain E Binding Site BS02

Receptor Information
>8upq Chain E (length=340) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYYDKDCDLNLIKSKKVAIIGFGSQGHAHAMNLRDNGVNVTIGLREGSVS
AVKAKNAGFEVMSVSEASKIADVIMILAPDEIQADIFNVEIKPNLSEGKA
IAFAHGFNIHYGQIVVPKGVDVIMIAPKAPGHTVRNEFTLGGGTPCLIAI
HQDESKNAKNLALSYASAIGGGRTGIIETTFKAETETDLFGEQAVLCGGL
SALIQAGFETLVEAGYEPEMAYFECLHEMKLIVDLIYQGGIADMRYSISN
TAEYGDYITGPKIITEETKKAMKGVLKDIQNGVFAKDFILERRAGFARMH
AERKNMNDSLIEKTGRNLRAMMPWISAKKLVDADKNYKHC
Ligand information
Ligand IDXAI
InChIInChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1
InChIKeyJTEYKUFKXGDTEU-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)[CH](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(C(=O)O)O)O
CACTVS 3.385CC(C)(O)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)([C@H](C(=O)O)O)O
ACDLabs 12.01O=C(O)C(O)C(C)(C)O
FormulaC5 H10 O4
Name(2R)-2,3-dihydroxy-3-methylbutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8upq Chain E Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8upq Mapping of the Reaction Trajectory catalyzed by Class I Ketol-Acid Reductoisomerase
Resolution2.45 Å
Binding residue
(original residue number in PDB)		A133 P134 D192 E196
Binding residue
(residue number reindexed from 1)		A129 P130 D188 E192
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8upq, PDBe:8upq, PDBj:8upq
PDBsum8upq
PubMed
UniProtQ9PHN5|ILVC_CAMJE Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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