Structure of PDB 8itb Chain C Binding Site BS01

Receptor Information
>8itb Chain C (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 IDQ9R
InChIInChI=1S/C25H17ClFNO5S/c26-21-13-17(8-11-22(21)27)18-12-20(25(30)31)24(29)23(14-18)28-34(32,33)19-9-6-16(7-10-19)15-4-2-1-3-5-15/h1-14,28-29H,(H,30,31)
InChIKeyRNWNKFVHTIUWBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1O)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(cc(c3O)C(=O)O)c4ccc(c(c4)Cl)F
FormulaC25 H17 Cl F N O5 S
Name5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8itb Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8itb Phosphoglycerate mutase 1 complexed with a compound
Resolution2.38 Å
Binding residue
(original residue number in PDB)		N20 R21 F22 R90 L95 K100 W115 R116 R191
Binding residue
(residue number reindexed from 1)		N19 R20 F21 R89 L94 K99 W114 R115 R190
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:8itb, PDBe:8itb, PDBj:8itb
PDBsum8itb
PubMed
UniProtP18669|PGAM1_HUMAN Phosphoglycerate mutase 1 (Gene Name=PGAM1)

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