Structure of PDB 3ete Chain B Binding Site BS04

Receptor Information
>3ete Chain B (length=495) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDDPNFFKMVEGFFDRGASIVEDKLVEDLKTRETEEQKRNRVRGILRIIK
PCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDE
VKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELA
KKGFIGPGVDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPI
SQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFAVQGFG
NVGLHSMRYLHRFGAKCVAVGESDGSIWNPDGIDPKELEDFKLQHGTILG
FPKAKIYEGSILEVDCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTT
PEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYER
DSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGL
AYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFRVYNEAGV
Ligand information
Ligand IDH3P
InChIInChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
InChIKeyACGUYXCXAPNIKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl
OpenEye OEToolkits 1.5.0c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
ACDLabs 10.04Clc1c(c(O)c(Cl)cc1Cl)Cc2c(O)c(Cl)cc(Cl)c2Cl
FormulaC13 H6 Cl6 O2
Name2,2'-methanediylbis(3,4,6-trichlorophenol)
ChEMBLCHEMBL496
DrugBankDB00756
ZINCZINC000001530968
PDB chain3ete Chain C Residue 554 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ete Novel Inhibitors Complexed with Glutamate Dehydrogenase: ALLOSTERIC REGULATION BY CONTROL OF PROTEIN DYNAMICS
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T186 I187 Y190
Binding residue
(residue number reindexed from 1)		T183 I184 Y187
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K126 D168
Catalytic site (residue number reindexed from 1) K123 D165
Enzyme Commision number 1.4.1.3: glutamate dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0004352 glutamate dehydrogenase (NAD+) activity
GO:0004353 glutamate dehydrogenase [NAD(P)+] activity
GO:0004354 glutamate dehydrogenase (NADP+) activity
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016491 oxidoreductase activity
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0006538 glutamate catabolic process
GO:0006541 glutamine metabolic process
GO:0072350 tricarboxylic acid metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005783 endoplasmic reticulum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ete, PDBe:3ete, PDBj:3ete
PDBsum3ete
PubMed19531491
UniProtP00366|DHE3_BOVIN Glutamate dehydrogenase 1, mitochondrial (Gene Name=GLUD1)

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