Structure of PDB 1a05 Chain B Binding Site BS01

Receptor Information
>1a05 Chain B (length=357) Species: 920 (Acidithiobacillus ferrooxidans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKIAIFAGDGIGPEIVAAARQVLDAVDQAAHLGLRCTEGLVGGAALDAS
DDPLPAASLQLAMAADAVILGAVGGPRWDAYPPAKRPEQGLLRLRKGLDL
YANLRPAQIFPQLLDASPLRPELVRDVDILVVRELTGDIYFGQPRGLEVI
DGKRRGFNTMVYDEDEIRRIAHVAFRAAQGRRKQLCSVDKANVLETTRLW
REVVTEVARDYPDVRLSHMYVDNAAMQLIRAPAQFDVLLTGNMFGDILSD
EASQLTGSIGMLPSASLGEGRAMYEPIHGSAPDIAGQDKANPLATILSVA
MMLRHSLNAEPWAQRVEAAVQRVLDQGLRTADIAAPGTPVIGTKAMGAAV
VNALNLK
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 chain1a05 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a05 Structure of 3-isopropylmalate dehydrogenase in complex with 3-isopropylmalate at 2.0 A resolution: the role of Glu88 in the unique substrate-recognition mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R95 R105 R133 Y140 D246
Binding residue
(residue number reindexed from 1)		R95 R105 R133 Y140 D246
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y140 K190 D222 D246 D250
Catalytic site (residue number reindexed from 1) Y140 K190 D222 D246 D250
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: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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1a05, PDBe:1a05, PDBj:1a05
PDBsum1a05
PubMed9739088
UniProtQ56268|LEU3_ACIFR 3-isopropylmalate dehydrogenase (Gene Name=leuB)

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