Structure of PDB 3vl3 Chain A Binding Site BS02

Receptor Information
>3vl3 Chain A (length=364) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDN
HGCPLPEATLKGCEAADAILFGSVGGPKWEKLPPNEQPERGALLPLRGHF
ELFCNLRPAKLHDGLEHMSPLRSDISARGFDVLCVRELTGGIYFGKPKGR
QGEGESEEAFDTMRYSRREISRIARIAFEAARGRRKKVTSVDKANVLACS
VLWRQVVEEVAVDFPDVELEHIYIDNATMQLLRRPDEFDVMLCSNLFGDI
LSDEIAMLTGSMGLLSSASMNSTGFGLFEPAGGSAPDIAGKGIANPIAQI
LSAALMLRHSLKQEEAASAIERAVTKALNSGYLTGELLSSDQRHKAKTTV
QMGDFIADAVKAGV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3vl3 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vl3 High-pressure-induced water penetration into 3-isopropylmalate dehydrogenase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D249 D253
Binding residue
(residue number reindexed from 1)		D249 D253
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y143 K193 D225 D249 D253
Catalytic site (residue number reindexed from 1) Y143 K193 D225 D249 D253
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vl3, PDBe:3vl3, PDBj:3vl3
PDBsum3vl3
PubMed22349232
UniProtQ8E9N3|LEU3_SHEON 3-isopropylmalate dehydrogenase (Gene Name=leuB)

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