Structure of PDB 1qxs Chain A Binding Site BS02

Receptor Information
>1qxs Chain A (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 IDS70
InChIInChI=1S/C4H10O9P2/c5-3(1-13-15(10,11)12)4(6)2-14(7,8)9/h3,5H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-/m0/s1
InChIKeyISHNYNQEXZYUQN-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)CP(=O)(O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C(C(=O)CP(=O)(O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(=O)CP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)C(=O)C[P](O)(O)=O
CACTVS 3.341O[C@@H](CO[P](O)(O)=O)C(=O)C[P](O)(O)=O
FormulaC4 H10 O9 P2
Name3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID
ChEMBL
DrugBank
ZINCZINC000005829467
PDB chain1qxs Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1qxs Crystal structure of Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase complexed with an analogue of 1,3-bisphospho-d-glyceric acid.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		C166 T167 H194 T197 T199 T226 S247 R249
Binding residue
(residue number reindexed from 1)		C166 T167 H194 T197 T199 T226 S247 R249
Annotation score2
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:1qxs, PDBe:1qxs, PDBj:1qxs
PDBsum1qxs
PubMed14622286
UniProtP22513|G3PG_TRYCR Glyceraldehyde-3-phosphate dehydrogenase, glycosomal

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