Structure of PDB 5j32 Chain A Binding Site BS02

Receptor Information
>5j32 Chain A (length=369) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMGRGSEFGKKRYTITLLPGDGIGPEVVSIAKNVLQQAGSLEGVEFNFRE
MPIGGAALDLVGVPLPEETISAAKESDAVLLGAIGGYKWDNNEKHLRPEK
GLLQIRAALKVFANLRPATVLPQLVDASTLKREVAEGVDLMVVRELTGGI
YFGEPRGIKTNENGEEVGFNTEVYAAHEIDRIARVAFETARKRRGKLCSV
DKANVLEASILWRKRVTALASEYPDVELSHMYVDNAAMQLVRDPKQFDTI
VTNNIFGDILSDEASMITGSIGMLPSASLSDSGPGLFEPIHGSAPDIAGQ
DKANPLATILSAAMLLKYGLGEEKAAKRIEDAVLVALNNGFRTGDIYSAG
TKLVGCKEMGEEVLKSVDS
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 chain5j32 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j32 Structure and Mechanism of Isopropylmalate Dehydrogenase from Arabidopsis thaliana: INSIGHTS ON LEUCINE AND ALIPHATIC GLUCOSINOLATE BIOSYNTHESIS.
Resolution1.933 Å
Binding residue
(original residue number in PDB)		R136 R174 Y181 D288
Binding residue
(residue number reindexed from 1)		R106 R144 Y151 D258
Annotation score5
Binding affinityMOAD: Kd=8.3uM
PDBbind-CN: -logKd/Ki=5.08,Kd=8.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) L48 Y181 K232 D264 D288 D292
Catalytic site (residue number reindexed from 1) L18 Y151 K202 D234 D258 D262
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:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0051287 NAD binding
GO:0070403 NAD+ binding
Biological Process
GO:0009098 L-leucine biosynthetic process
GO:0009553 embryo sac development
GO:0009555 pollen development
Cellular Component
GO:0005829 cytosol
GO:0009507 chloroplast
GO:0009536 plastid
GO:0009570 chloroplast stroma
GO:0009941 chloroplast envelope

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5j32, PDBe:5j32, PDBj:5j32
PDBsum5j32
PubMed27137927
UniProtP93832|LEU32_ARATH 3-isopropylmalate dehydrogenase 2, chloroplastic (Gene Name=IMDH2)

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