Structure of PDB 1ml3 Chain C Binding Site BS02

Receptor Information
>1ml3 Chain C (length=359) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPIKVGINGFGRIGRMVFQALCEDGLLGTEIDVVAVVDMNTDAEYFAYQM
RYDTVHGKFKYEVTTTKSSPSVAKDDTLVVNGHRILCVKAQRNPADLPWG
KLGVEYVIESTGLFTAKAAAEGHLRGGARKVVISAPASGGAKTLVMGVNH
HEYNPSEHHVVSNASCTTNCLAPIVHVLVKEGFGVQTGLMTTIHSYTATQ
KTVDGVSVKDWRGGRAAAVNIIPSTTGAAKAVGMVIPSTQGKLTGMSFRV
PTPDVSVVDLTFTAARDTSIQEIDAALKRASKTYMKGILGYTDEELVSAD
FINDNRSSIYDSKATLQNNLPKERRFFKIVSWYDNEWGYSHRVVDLVRHM
ASKDRSARL
Ligand information
Ligand IDCYX
InChIInChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)
InChIKeyUBLMBCUBDKMVMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C(CCP(=O)(O)O)C=O
CACTVS 3.341O[P](O)(=O)CCC(=C)C=O
ACDLabs 10.04O=C\C(=C)CCP(=O)(O)O
FormulaC5 H9 O4 P
Name(3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID
ChEMBL
DrugBankDB03211
ZINCZINC000006761111
PDB chain1ml3 Chain C Residue 2166 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ml3 Evidence for the Two Phosphate Binding Sites of an Analogue of the Thioacyl Intermediate for the Trypanosoma cruzi Glyceraldehyde-3-phosphate Dehydrogenase-Catalyzed Reaction, from Its Crystal Structure.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C166 H194 T226 S247
Binding residue
(residue number reindexed from 1)		C166 H194 T226 S247
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C166 H194
Catalytic site (residue number reindexed from 1) C166 H194
Enzyme Commision number 1.2.1.12: glyceraldehyde-3-phosphate dehydrogenase (phosphorylating).
Gene Ontology
Molecular Function
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
Cellular Component
GO:0005829 cytosol
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ml3, PDBe:1ml3, PDBj:1ml3
PDBsum1ml3
PubMed12795610
UniProtP22513|G3PG_TRYCR Glyceraldehyde-3-phosphate dehydrogenase, glycosomal

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