Structure of PDB 3ete Chain E Binding Site BS03
Receptor Information
>3ete Chain E (length=495) Species:
9913
(Bos taurus) [
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EDDPNFFKMVEGFFDRGASIVEDKLVEDLKTRETEEQKRNRVRGILRIIK
PCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDE
VKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELA
KKGFIGPGVDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPI
SQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFAVQGFG
NVGLHSMRYLHRFGAKCVAVGESDGSIWNPDGIDPKELEDFKLQHGTILG
FPKAKIYEGSILEVDCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTT
PEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYER
DSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGL
AYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFRVYNEAGV
Ligand information
Ligand ID
NDP
InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
3ete Chain E Residue 551 [
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Receptor-Ligand Complex Structure
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PDB
3ete
Novel Inhibitors Complexed with Glutamate Dehydrogenase: ALLOSTERIC REGULATION BY CONTROL OF PROTEIN DYNAMICS
Resolution
3.0 Å
Binding residue
(original residue number in PDB)
R94 K134 D168 M169 T215 Q250 G253 N254 V255 E275 S276 A326 Q330 A348 N349
Binding residue
(residue number reindexed from 1)
R91 K131 D165 M166 T212 Q247 G250 N251 V252 E272 S273 A323 Q327 A345 N346
Annotation score
4
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3ete
,
PDBe:3ete
,
PDBj:3ete
PDBsum
3ete
PubMed
19531491
UniProt
P00366
|DHE3_BOVIN Glutamate dehydrogenase 1, mitochondrial (Gene Name=GLUD1)
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