Structure of PDB 8bay Chain C Binding Site BS02
Receptor Information
>8bay Chain C (length=415) Species:
9606
(Homo sapiens) [
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KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDAT
NDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNI
LGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKV
EITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALS
KGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLID
DMVAQAMKSEGGFIWACKNYDGDVQSDFVAQGYGSLGMMTSVLVCPDGKT
VEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKEL
AFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLG
ENLKIKLAQAKLLEH
Ligand information
Ligand ID
QDC
InChI
InChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m1/s1
InChIKey
RVKQLIHFWCFUHE-ZCFIWIBFSA-N
SMILES
Software
SMILES
CACTVS 3.385
CCCC[C@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 3.1.0.0
CCCCC(CC(=O)O)C(=O)C(=O)O
OpenEye OEToolkits 3.1.0.0
CCCC[C@H](CC(=O)O)C(=O)C(=O)O
CACTVS 3.385
CCCC[CH](CC(O)=O)C(=O)C(O)=O
Formula
C9 H14 O5
Name
(R)-3-butyl-2-oxopentanedioic acid;
(3~{R})-3-butyl-2-oxidanylidene-pentanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain
8bay Chain C Residue 604 [
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Receptor-Ligand Complex Structure
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PDB
8bay
Natural and synthetic 2-oxoglutarate derivatives are substrates for oncogenic variants of human isocitrate dehydrogenase 1 and 2.
Resolution
2.35 Å
Binding residue
(original residue number in PDB)
T77 S94 N96 R109 Y139 D275
Binding residue
(residue number reindexed from 1)
T75 S92 N94 R107 Y137 D273
Annotation score
1
Enzymatic activity
Enzyme Commision number
1.1.1.42
: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004450
isocitrate dehydrogenase (NADP+) 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:0042802
identical protein binding
GO:0042803
protein homodimerization activity
GO:0045296
cadherin binding
GO:0046872
metal ion binding
GO:0050661
NADP binding
GO:0051287
NAD binding
Biological Process
GO:0006097
glyoxylate cycle
GO:0006099
tricarboxylic acid cycle
GO:0006102
isocitrate metabolic process
GO:0006103
2-oxoglutarate metabolic process
GO:0006739
NADP metabolic process
GO:0006749
glutathione metabolic process
GO:0006979
response to oxidative stress
GO:0008585
female gonad development
GO:0014070
response to organic cyclic compound
GO:0048545
response to steroid hormone
GO:0060696
regulation of phospholipid catabolic process
GO:0071071
regulation of phospholipid biosynthetic process
Cellular Component
GO:0005576
extracellular region
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005777
peroxisome
GO:0005782
peroxisomal matrix
GO:0005829
cytosol
GO:0034774
secretory granule lumen
GO:0070062
extracellular exosome
GO:1904724
tertiary granule lumen
GO:1904813
ficolin-1-rich granule lumen
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8bay
,
PDBe:8bay
,
PDBj:8bay
PDBsum
8bay
PubMed
36621625
UniProt
O75874
|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)
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