Structure of PDB 7ecs Chain A Binding Site BS01

Receptor Information
>7ecs Chain A (length=460) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSNLPVEPEFEQAYKELASTLENSTLFQKNPEYRKALAVVSVPERVIQFR
VVWENDKGEVQVNRGFRVQFNSALGPYKGGLRFHPSVNLSILKFLGFEQI
FKNALTGLNMGGGKGGSDFDPKGKSDSEIRRFCVAFMTELCRHIGADTDV
PAGDIGVTGREIGYLFGQYRKLRNSWEGVLTGKGGSWGGSLIRPEATGYG
VVYYVEHMIAHATNGAESFAGKRVAISGSGNVAQYAALKVIELGGRVVSL
SDSQGSLIVKDTAKDSFTPAEIDAIAALKVDRKQIAELVTDAAFADKFTY
LPGQRPWVHVGAVDVALPSATQNEVSGEEAQALIAAGCKFIAEGSNMGCT
QAAIDAFEAHREANKGAAAIWYAPGKAANAGGVAVSGLEMAQNSARLSWT
AEEVDARLKDIMKSCFQNGLDTAKEYATPADGILPSLVTGSNIAGFTKVA
AAMKDQGDWW
Ligand information
Ligand IDMLI
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
InChIKeyOFOBLEOULBTSOW-UHFFFAOYSA-L
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		[O-]C(=O)CC([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(=O)[O-]
FormulaC3 H2 O4
NameMALONATE ION
ChEMBL
DrugBankDB02201
ZINC
PDB chain7ecs Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ecs Molecular insights into the inhibition of glutamate dehydrogenase by the dicarboxylic acid metabolites.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		G79 G80 Q99 K102 K114
Binding residue
(residue number reindexed from 1)		G79 G80 Q99 K102 K114
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.1.4: glutamate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004353 glutamate dehydrogenase [NAD(P)+] activity
GO:0004354 glutamate dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
Biological Process
GO:0006520 amino acid metabolic process
GO:0006537 glutamate biosynthetic process
Cellular Component
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:7ecs, PDBe:7ecs, PDBj:7ecs
PDBsum7ecs
PubMed34748226
UniProtT2D1F5

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