Structure of PDB 6aja Chain B Binding Site BS01

Receptor Information
>6aja Chain B (length=411) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNKISATGVLVELDGDEMTRVIWKKIKETLIFPFVNVPIEYYDLSMENRD
KTEDRVTVEAAYAIKKHGVGVKCATITPDEARVKEFNLKKMWRSPNGTIR
TILGGTVFREPIICSNVPRLVTTWKKPVVIGRHAFGDQYSATDAVVKEPG
TFEMRFIPANGGEPKVYKVFDYKSGGVMMGMYNTDDSIRDFARSCFEFAL
ARKWPLYLSTKNTILKHYDGRFKDIFAEMYKALYETKFKTCGIFYEHRLI
DDMVAHCMRSEGGYVWACKNYDGDVQSDSLAQGFGSLGMMTSILMTPDGK
TVEVEAAHGTVTRHYRDYQKGKETSTNPVASIFAWTRALAHRARVDNNNT
LLEFTQRLEDVIIATIEAGAMTEDLAICIKGEKNVVRADYLNTDEFIDAV
SQRLKVAMQKS
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 chain6aja Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aja Biochemical characterization of a novel Trypanosoma brucei glycosomal isocitrate dehydrogenase with dual coenzyme specificity (NADP+/NAD+)
Resolution2.85 Å
Binding residue
(original residue number in PDB)		D274 D278
Binding residue
(residue number reindexed from 1)		D274 D278
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.42: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004450 isocitrate dehydrogenase (NADP+) activity
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:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
GO:0006739 NADP metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6aja, PDBe:6aja, PDBj:6aja
PDBsum6aja
PubMed
UniProtQ387G0

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