Structure of PDB 1o5q Chain A Binding Site BS01

Receptor Information
>1o5q Chain A (length=271) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSL
GLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSI
AKAGAAALHIEDQVAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVE
GLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFG
ATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVID
IMQTRNELYESINYYQFEEKL
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 chain1o5q Chain A Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1o5q Crystal structure of Salmonella typhimurium 2-methylisocitrate lyase (PrpB) and its complex with pyruvate and Mg(2+)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y43 S45 G47 D85 R158
Binding residue
(residue number reindexed from 1)		Y39 S41 G43 D81 R143
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y43 S45 G46 G47 D58 D85 D87 H113 E115 R158 E188 N210 T217 L219
Catalytic site (residue number reindexed from 1) Y39 S41 G42 G43 D54 D81 D83 H109 E111 R143 E173 N195 T202 L204
Enzyme Commision number 4.1.3.30: methylisocitrate lyase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0046421 methylisocitrate lyase activity
GO:0046872 metal ion binding
GO:0140677 molecular function activator activity
Biological Process
GO:0019629 propionate catabolic process, 2-methylcitrate cycle

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Molecular Function
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Biological Process
External links
PDB RCSB:1o5q, PDBe:1o5q, PDBj:1o5q
PDBsum1o5q
PubMed14575713
UniProtQ56062|PRPB_SALTY 2-methylisocitrate lyase (Gene Name=prpB)

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