Structure of PDB 6t5m Chain A Binding Site BS01

Receptor Information
>6t5m Chain A (length=276) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPGQRFREAVATEHPLQVVGTINANHALLAKRAGFKAIYLSGGGVAAGS
LGLPDLGISGLDDVLTDVRRITDVCDLPLLVDVDTGFGSSAFNVARTVKS
MIKFGAAAMHIEDQVEIVSQQEMVDRIKAAVDARSDDSFVIMARTDALAV
EGLQAAIDRACACVEAGADMIFPEAMTELAMYKEFAAAVKVPVLANITEF
GATPLFTTDELASADVSLVLYPLSAFRAMNKAAENVYTAIRRDGTQKNVI
DTMQTRMELYDRIDYHSFEQKLDALF
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 chain6t5m Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t5m Crystal structure of 2-methylisocitrate lyase (PrpB) from Pseudomonas aeruginosa in complex with Mg(II)-pyruvate.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		Y45 S47 D87 R160
Binding residue
(residue number reindexed from 1)		Y40 S42 D82 R144
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y45 S47 G48 G49 D60 D87 D89 H115 E117 R160 E190 N212 T219 L221
Catalytic site (residue number reindexed from 1) Y40 S42 G43 G44 D55 D82 D84 H110 E112 R144 E174 N196 T203 L205
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
Biological Process
GO:0019629 propionate catabolic process, 2-methylcitrate cycle

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6t5m, PDBe:6t5m, PDBj:6t5m
PDBsum6t5m
PubMed
UniProtQ9I5E2

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