Structure of PDB 1lyx Chain A Binding Site BS01

Receptor Information
>1lyx Chain A (length=246) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKYFVAANWKCNGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTR
KLLQSKFSTGIQNVSKFGNGSYTGEVSAEIAKDLNIEYVIIGHFERRKYF
HETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVD
LIDNFDNVILVYEPLWAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQAN
QIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM
Ligand information
Ligand IDPGA
InChIInChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChIKeyASCFNMCAHFUBCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(=O)O
FormulaC2 H5 O6 P
Name2-PHOSPHOGLYCOLIC ACID
ChEMBLCHEMBL47181
DrugBankDB02726
ZINCZINC000003869735
PDB chain1lyx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lyx Structure of the Plasmodium falciparum triosephosphate isomerase-phosphoglycolate complex in two crystal forms: characterization of catalytic loop open and closed conformations in the ligand-bound state
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K12 H95 E165 I170 G171 G210 S211 G232 N233
Binding residue
(residue number reindexed from 1)		K10 H93 E163 I168 G169 G208 S209 G230 N231
Annotation score2
Binding affinityMOAD: Ki=0.029mM
PDBbind-CN: -logKd/Ki=4.54,Ki=0.029mM
Enzymatic activity
Catalytic site (original residue number in PDB) N10 K12 H95 E97 E165 G171 S211
Catalytic site (residue number reindexed from 1) N8 K10 H93 E95 E163 G169 S209
Enzyme Commision number 5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
GO:0016853 isomerase activity
GO:0042802 identical protein binding
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0019563 glycerol catabolic process
GO:0046166 glyceraldehyde-3-phosphate biosynthetic process
Cellular Component
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:1lyx, PDBe:1lyx, PDBj:1lyx
PDBsum1lyx
PubMed12403619
UniProtQ07412|TPIS_PLAFA Triosephosphate isomerase (Gene Name=TPI)

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