Structure of PDB 7ect Chain B Binding Site BS01

Receptor Information
>7ect Chain B (length=459) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNLPVEPEFEQAYKELASTLENSTLFQKNPEYRKALAVVSVPERVIQFRV
VWENDKGEVQVNRGFRVQFNSALGPYKGGLRFHPSVNLSILKFLGFEQIF
KNALTGLNMGGGKGGSDFDPKGKSDSEIRRFCVAFMTELCRHIGADTDVP
AGDIGVTGREIGYLFGQYRKLRNSWEGVLTGKGGSWGGSLIRPEATGYGV
VYYVEHMIAHATNGAESFAGKRVAISGSGNVAQYAALKVIELGGRVVSLS
DSQGSLIVKDTAKDSFTPAEIDAIAALKVDRKQIAELVTDAAFADKFTYL
PGQRPWVHVGAVDVALPSATQNEVSGEEAQALIAAGCKFIAEGSNMGCTQ
AAIDAFEAHREANKGAAAIWYAPGKAANAGGVAVSGLEMAQNSARLSWTA
EEVDARLKDIMKSCFQNGLDTAKEYATPADGILPSLVTGSNIAGFTKVAA
AMKDQGDWW
Ligand information
Ligand IDNDP
InChIInChI=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
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341NC(=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 3.341NC(=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 1.5.0c1nc(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
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7ect Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ect Molecular insights into the inhibition of glutamate dehydrogenase by the dicarboxylic acid metabolites.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R82 H84 K122 D154 I155 T197 S229 G230 N231 V232 D252 S253 K279 Q284 A320 T321 G344 S345 N346 N379
Binding residue
(residue number reindexed from 1)		R81 H83 K121 D153 I154 T196 S228 G229 N230 V231 D251 S252 K278 Q283 A319 T320 G343 S344 N345 N378
Annotation score4
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:7ect, PDBe:7ect, PDBj:7ect
PDBsum7ect
PubMed34748226
UniProtT2D1F5

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