Structure of PDB 8it6 Chain C Binding Site BS01

Receptor Information
>8it6 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 IDQ90
InChIInChI=1S/C27H20ClNO7S/c28-20-9-13-22(25(15-20)36-16-26(30)31)19-8-12-23(27(32)33)24(14-19)29-37(34,35)21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-15,29H,16H2,(H,30,31)(H,32,33)
InChIKeyYDWRNRQOOLQJFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4OCC(=O)O)Cl
ACDLabs 14.52Clc1cc(OCC(=O)O)c(cc1)c1cc(NS(=O)(=O)c2ccc(cc2)c2ccccc2)c(cc1)C(=O)O
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2
FormulaC27 H20 Cl N O7 S
Name4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8it6 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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PDB8it6 Phosphoglycerate mutase 1 complexed with a compound
Resolution2.55 Å
Binding residue
(original residue number in PDB)		F22 R90 Y92 K100 A104 E109 V112 K113 W115 R116 P123
Binding residue
(residue number reindexed from 1)		F21 R89 Y91 K99 A103 E108 V111 K112 W114 R115 P122
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
View graph for
Cellular Component
External links
PDB RCSB:8it6, PDBe:8it6, PDBj:8it6
PDBsum8it6
PubMed
UniProtP18669|PGAM1_HUMAN Phosphoglycerate mutase 1 (Gene Name=PGAM1)

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