Structure of PDB 4wuo Chain A Binding Site BS01

Receptor Information
>4wuo Chain A (length=349) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDA
FGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQD
LFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSE
AEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKT
VEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLAS
VLPGSLGLLPSASLGRGTPVFAPVHGSAPDIAGKGIANPTAAILSAAMML
EHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLAAA
Ligand information
Ligand IDIPM
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKeyRNQHMTFBUSSBJQ-CRCLSJGQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH]([CH](O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.341CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(O)C(C(=O)O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(C(=O)O)O)C(=O)O
FormulaC7 H12 O5
Name3-ISOPROPYLMALIC ACID
ChEMBLCHEMBL376564
DrugBank
ZINCZINC000000902052
PDB chain4wuo Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wuo Glutamate 270 plays an essential role in K(+)-activation and domain closure of Thermus thermophilus isopropylmalate dehydrogenase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R94 R104 R132 Y139 D241
Binding residue
(residue number reindexed from 1)		R96 R106 R134 Y141 D243
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y139 K185 D217 D241 D245
Catalytic site (residue number reindexed from 1) Y141 K187 D219 D243 D247
Enzyme Commision number 1.1.1.85: 3-isopropylmalate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003862 3-isopropylmalate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0009098 L-leucine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wuo, PDBe:4wuo, PDBj:4wuo
PDBsum4wuo
PubMed25497013
UniProtQ5SIY4|LEU3_THET8 3-isopropylmalate dehydrogenase (Gene Name=leuB)

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