Structure of PDB 1ie3 Chain C Binding Site BS02

Receptor Information
>1ie3 Chain C (length=312) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDLSHIP
TAVKIKGFSGEDATPALEGADVVLISAGVARKPGMDRSDLFNVNAGIVKN
LVQQVAKTCPKACIGIITNPVNTTVAIAAEVLKKAGVYDKNKLFGVTTLD
IICSNTFVAELKGKQPGEVEVPVIGGHSGVTILPLLSQVPGVSFTEQEVA
DLTKRIQNAGTEVVEAKAGGGSATLSMGQAAARFGLSLVRALQGEQGVVE
CAYVEGDGQYARFFSQPLLLGKNGVEERKSIGTLSAFEQNALEGMLDTLK
KDIALGQEFVNK
Ligand information
Ligand IDPYR
InChIInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKeyLCTONWCANYUPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C
FormulaC3 H4 O3
NamePYRUVIC ACID
ChEMBLCHEMBL1162144
DrugBankDB00119
ZINCZINC000001532517
PDB chain1ie3 Chain C Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ie3 Structural Analyses of a Malate Dehydrogenase with a Variable Active Site
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q207 A209
Binding residue
(residue number reindexed from 1)		Q207 A209
Annotation score1
Binding affinityMOAD: Ki=56mM
Enzymatic activity
Catalytic site (original residue number in PDB) R87 D150 H177
Catalytic site (residue number reindexed from 1) R87 D150 H177
Enzyme Commision number 1.1.1.37: malate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016615 malate dehydrogenase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030060 L-malate dehydrogenase (NAD+) activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006096 glycolytic process
GO:0006099 tricarboxylic acid cycle
GO:0006108 malate metabolic process
GO:0006113 fermentation
GO:0009061 anaerobic respiration
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0019898 extrinsic component of membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ie3, PDBe:1ie3, PDBj:1ie3
PDBsum1ie3
PubMed11389141
UniProtP61889|MDH_ECOLI Malate dehydrogenase (Gene Name=mdh)

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