Structure of PDB 5y2u Chain C Binding Site BS01

Receptor Information
>5y2u Chain C (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAYKLVLIRHGESAWNLENRFSGWYDADLSPAGHEEAKRGGQALRDAGYE
FDICFTSVQKRAIRTLWTVLDAIDQMWLPVVRTWRLNERHYGGLTGLNKA
ETAAKHGEAQVKIWRRSYDVPPPPMEPDHPFYSNISKDRRYADLTEDQLP
SCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGLS
EEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGD
Ligand information
Ligand IDAZN
InChIInChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
InChIKeyJKYKXTRKURYNGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)c3cc2C(=O)c1ccccc1C(=O)c2c(O)c3O
FormulaC14 H8 O7 S
NameALIZARIN RED
ChEMBLCHEMBL1206015
DrugBank
ZINCZINC000003875857
PDB chain5y2u Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y2u X-ray structure of Phosphoglycerate Mutase 1(PGAM1) complexed with a small molecule
Resolution1.98 Å
Binding residue
(original residue number in PDB)		F22 W115 R116
Binding residue
(residue number reindexed from 1)		F21 W114 R115
Annotation score1
Binding affinityBindingDB: IC50=2300nM
Enzymatic activity
Catalytic site (original residue number in PDB) H11 R62 E89 H186
Catalytic site (residue number reindexed from 1) H10 R61 E88 H185
Enzyme Commision number 5.4.2.11: phosphoglycerate mutase (2,3-diphosphoglycerate-dependent).
5.4.2.4: bisphosphoglycerate mutase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004082 bisphosphoglycerate mutase activity
GO:0004619 phosphoglycerate mutase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016853 isomerase activity
GO:0016868 intramolecular phosphotransferase activity
GO:0019901 protein kinase binding
GO:0046538 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0061621 canonical glycolysis
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5y2u, PDBe:5y2u, PDBj:5y2u
PDBsum5y2u
PubMed
UniProtP18669|PGAM1_HUMAN Phosphoglycerate mutase 1 (Gene Name=PGAM1)

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