Structure of PDB 2q1a Chain X Binding Site BS02

Receptor Information
>2q1a Chain X (length=291) Species: 273057 (Saccharolobus solfataricus P2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFRVVKRGYYISYAILDNSTIIRLDEDPIKALMRYSENKEVLGDRVTG
IDYQSLLKSFQINDIRITKPIDPPEVWGSGISYEMARERYSEENVAKILG
KTIYEKVYDAVRPEIFFKATPNRCVGHGEAIAVRSDSEWTLPEPELAVVL
DSNGKILGYTIMDDVSARDLEAENPLYLPQSKIYAGCCAFGPVIVTSDEI
KNPYSLDITLKIVREGRVFFEGSVNTNKMRRKIEEQIQYLIRDNPIPDGT
ILTTGTAIVPGRDKGLKDEDIVEITISNIGTLITPVKKRRK
Ligand information
Ligand ID2KT
InChIInChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKeyTYEYBOSBBBHJIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(=O)C(O)=O
ACDLabs 12.01O=C(C(=O)O)CC
OpenEye OEToolkits 1.7.0CCC(=O)C(=O)O
FormulaC4 H6 O3
Name2-KETOBUTYRIC ACID;
2-OXOBUTANOIC ACID
ChEMBLCHEMBL171246
DrugBankDB04553
ZINCZINC000001532540
PDB chain2q1a Chain X Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q1a Structural insight into substrate binding and catalysis of a novel 2-keto-3-deoxy-D-arabinonate dehydratase illustrates common mechanistic features of the FAH superfamily.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G80 I81 R89 E143 G255 T256
Binding residue
(residue number reindexed from 1)		G80 I81 R89 E143 G255 T256
Annotation score2
Enzymatic activity
Enzyme Commision number 4.2.1.141: 2-dehydro-3-deoxy-D-arabinonate dehydratase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0019571 D-arabinose catabolic process
GO:0051289 protein homotetramerization

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Molecular Function
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Biological Process
External links
PDB RCSB:2q1a, PDBe:2q1a, PDBj:2q1a
PDBsum2q1a
PubMed18448118
UniProtQ97UA0|KDAD_SACS2 2-dehydro-3-deoxy-D-arabinonate dehydratase (Gene Name=kdaD)

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