Structure of PDB 1bq3 Chain D Binding Site BS01

Receptor Information
>1bq3 Chain D (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 IDIHP
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain1bq3 Chain D Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bq3 Polyanionic inhibitors of phosphoglycerate mutase: combined structural and biochemical analysis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R7 S11 W13 N14 L18 F19 T20 K97 R113
Binding residue
(residue number reindexed from 1)		R7 S11 W13 N14 L18 F19 T20 K97 R113
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.40,Ki=4uM
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
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Cellular Component
External links
PDB RCSB:1bq3, PDBe:1bq3, PDBj:1bq3
PDBsum1bq3
PubMed10369755
UniProtP00950|PMG1_YEAST Phosphoglycerate mutase 1 (Gene Name=GPM1)

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