Structure of PDB 8gru Chain A Binding Site BS02

Receptor Information
>8gru Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGKWMI
PSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSI
EGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVASIKLITEGASKRIA
EFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEM
YLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGA
NGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAA
CFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKD
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 chain8gru Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gru Structures of a constitutively active mutant of human IDH3 reveal new insights into the mechanisms of allosteric activation and the catalytic reaction.
Resolution2.847 Å
Binding residue
(original residue number in PDB)		D230 D234
Binding residue
(residue number reindexed from 1)		D227 D231
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.41: isocitrate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004449 isocitrate dehydrogenase (NAD+) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0045242 isocitrate dehydrogenase complex (NAD+)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8gru, PDBe:8gru, PDBj:8gru
PDBsum8gru
PubMed36375638
UniProtP50213|IDH3A_HUMAN Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial (Gene Name=IDH3A)

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