Structure of PDB 4xdz Chain A Binding Site BS03

Receptor Information
>4xdz Chain A (length=328) Species: 583356 (Ignisphaera aggregans DSM 17230) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKIYKDEDISLEPIKNKTIAILGYGSQGRAWALNLRDSGLNVVVGLERQG
DSWRRAIDDGFKPMYTKDAVAIADIIVFLVPDMVQKSLWLNSVKDFMKKG
ADLVFAHGFNIHFKIIEPPKDSDVYMIAPKSPGPIVRRSYEMGGGVPALV
AVYQNVSGEALQKALAIAKGIGCARAGVIESTFKEETETDLFGEQVILVG
GIMELIKASFETLVEEGYQPEVAYFETVNELKLIVDLIYEKGLTGMLRAV
SDTAKYGGITVGKFIIDKSVRDKMKIVLERIRSGEFAREWIKEYERGMPT
VFKELSELEGSTIETVGRKLREMMFRGM
Ligand information
Ligand ID40E
InChIInChI=1S/C5H9NO3/c1-3(2)6-4(7)5(8)9/h3H,1-2H3,(H,6,7)(H,8,9)
InChIKeyKBMFHCMLHQGQEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)NC(=O)C(=O)O
ACDLabs 12.01O=C(NC(C)C)C(=O)O
FormulaC5 H9 N O3
Nameoxo(propan-2-ylamino)acetic acid
ChEMBLCHEMBL4764445
DrugBank
ZINCZINC000004312755
PDB chain4xdz Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xdz Cofactor specificity motifs and the induced fit mechanism in class I ketol-acid reductoisomerases.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		P133 D191 E195 L199
Binding residue
(residue number reindexed from 1)		P132 D190 E194 L198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K131 D191 E195
Catalytic site (residue number reindexed from 1) K130 D190 E194
Enzyme Commision number 1.1.1.383: ketol-acid reductoisomerase [NAD(P)(+)].
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4xdz, PDBe:4xdz, PDBj:4xdz
PDBsum4xdz
PubMed25849365
UniProtE0SRA9|ILVC_IGNAA Ketol-acid reductoisomerase (NAD(P)(+)) (Gene Name=ilvC)

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