Structure of PDB 8it4 Chain B Binding Site BS01

Receptor Information
>8it4 Chain B (length=237) 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
EEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEET
Ligand information
Ligand IDSKU
InChIInChI=1S/C18H14ClNO7S3/c1-27-18(21)17-15(10-16(28-17)11-5-7-12(19)8-6-11)20-29(22,23)13-3-2-4-14(9-13)30(24,25)26/h2-10,20H,1H3,(H,24,25,26)
InChIKeyMDEJRDZUPXQYRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NS(=O)(=O)c3cccc(c3)S(=O)(=O)O
CACTVS 3.385COC(=O)c1sc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl)cc3
FormulaC18 H14 Cl N O7 S3
Name3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8it4 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8it4 Phosphoglycerate mutase 1 complexed with a covalent inhibitor
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F114 Y184 K192 V204 W207 R208
Binding residue
(residue number reindexed from 1)		F21 Y91 K99 V111 W114 R115
Annotation score1
Enzymatic activity
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:8it4, PDBe:8it4, PDBj:8it4
PDBsum8it4
PubMed
UniProtP18669|PGAM1_HUMAN Phosphoglycerate mutase 1 (Gene Name=PGAM1)

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