Structure of PDB 1bq4 Chain A Binding Site BS01

Receptor Information
>1bq4 Chain A (length=234) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKLVLVRHGQSEWNEKNLFTGWVDVKLSAKGQQEAARAGELLKEKKVYPD
VLYTSKLSRAIQTANIALEKADRLWIPVNRSWRLNERHYGDLQGKDKAET
LKKFGEEKFNTYRRSFDVPPPPIDASSPFSQKGDERYKYVDPNVLPETES
LALVIDRLLPYWQDVIAKDLLSGKTVMIAAHGNSLRGLVKHLEGISDADI
AKLNIPTGIPLVFELDENLKPSKPSYYLDPEAAA
Ligand information
Ligand IDBHC
InChIInChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyYDSWCNNOKPMOTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
ACDLabs 10.04O=C(O)c1c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
FormulaC12 H6 O12
NameBENZENE HEXACARBOXYLIC ACID
ChEMBLCHEMBL1231329
DrugBankDB01681
ZINCZINC000003871689
PDB chain1bq4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bq4 Polyanionic inhibitors of phosphoglycerate mutase: combined structural and biochemical analysis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y89 R113 R114 N183 N204
Binding residue
(residue number reindexed from 1)		Y89 R113 R114 N183 N204
Annotation score1
Binding affinityMOAD: Ki=6uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6uM
Enzymatic activity
Catalytic site (original residue number in PDB) H8 R59 E86 H181
Catalytic site (residue number reindexed from 1) H8 R59 E86 H181
Enzyme Commision number 5.4.2.11: phosphoglycerate mutase (2,3-diphosphoglycerate-dependent).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004619 phosphoglycerate mutase activity
GO:0016853 isomerase activity
GO:0016868 intramolecular phosphotransferase activity
GO:0046538 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005758 mitochondrial intermembrane space
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1bq4, PDBe:1bq4, PDBj:1bq4
PDBsum1bq4
PubMed10369755
UniProtP00950|PMG1_YEAST Phosphoglycerate mutase 1 (Gene Name=GPM1)

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