Structure of PDB 4kqx Chain B Binding Site BS03

Receptor Information
>4kqx Chain B (length=335) Species: 649764 (Slackia exigua ATCC 700122) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAVTILYEQDVDPKVIQGLKVGIIGYGSQGHAHALNLMDSGVDVRVGLRE
GDSDWKTAEEAGLKVTDMDTAAEEADVIMVLVPDEVQPKVYQEHIAAHLK
AGNTLAFAHGFNIHYGYIVPPEDVNVIMCAPKGPGHIVRRQFTEGSGVPD
LACVQQDATGNAWDIVLSYCWGVGGARSGIIKATFAEETEEDLFGEQAVL
CGGLVELVKAGFETLTEAGYPPELAYFECYHEMKMIVDLMYESGIHFMNY
SISNTAEYGEYYAGPKVINEQSREAMKEILKRIQDGSFAQEFVDDCNNGH
KRLLEQREAINTHPIETTGAQIRSMFSWIKKEDLE
Ligand information
Ligand IDHIO
InChIInChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)
InChIKeyQVIOSGUKMDGWNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)N(C(=O)C(=O)O)O
ACDLabs 10.04O=C(O)C(=O)N(O)C(C)C
CACTVS 3.341CC(C)N(O)C(=O)C(O)=O
FormulaC5 H9 N O4
NameN-HYDROXY-N-ISOPROPYLOXAMIC ACID
ChEMBLCHEMBL1233331
DrugBankDB03387
ZINCZINC000005298708
PDB chain4kqx Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kqx General approach to reversing ketol-acid reductoisomerase cofactor dependence from NADPH to NADH.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E241 I261 S262 A265
Binding residue
(residue number reindexed from 1)		E232 I252 S253 A256
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K141 D201 E205
Catalytic site (residue number reindexed from 1) K132 D192 E196
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:4kqx, PDBe:4kqx, PDBj:4kqx
PDBsum4kqx
PubMed23776225
UniProtD0WGK0|ILVC_SLAES Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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