Structure of PDB 7rde Chain B Binding Site BS01

Receptor Information
>7rde Chain B (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRKFFVGGNWKMNGRKQSLGELIGTLNAAKVPADTEVVCAPPTAYIDFAR
QKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVF
GESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKVIAD
NVKDWSKVVLAYEPVWAIGPAQEVHEKLRGWLKSNVSDAVAQSTRIIYGG
SVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain7rde Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rde Itavastatin and resveratrol increase triosephosphate isomerase protein in a newly identified variant of TPI deficiency.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		A221 Q223 V226
Binding residue
(residue number reindexed from 1)		A211 Q213 V216
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.3.3: methylglyoxal synthase.
5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
GO:0005515 protein binding
GO:0008929 methylglyoxal synthase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0031625 ubiquitin protein ligase binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006006 glucose metabolic process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0019242 methylglyoxal biosynthetic process
GO:0019563 glycerol catabolic process
GO:0019682 glyceraldehyde-3-phosphate metabolic process
GO:0046166 glyceraldehyde-3-phosphate biosynthetic process
GO:0061621 canonical glycolysis
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rde, PDBe:7rde, PDBj:7rde
PDBsum7rde
PubMed35315486
UniProtP60174|TPIS_HUMAN Triosephosphate isomerase (Gene Name=TPI1)

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