Structure of PDB 7ecs Chain C Binding Site BS03

Receptor Information
>7ecs Chain C (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 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 chain7ecs Chain C Residue 511 [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)		K122 D154 I155 R193 T197 S229 G230 N231 V232 D252 S253 K279 A320 T321 G344 S345 N346 N379
Binding residue
(residue number reindexed from 1)		K122 D154 I155 R193 T197 S229 G230 N231 V232 D252 S253 K279 A320 T321 G344 S345 N346 N379
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ecs, PDBe:7ecs, PDBj:7ecs
PDBsum7ecs
PubMed34748226
UniProtT2D1F5

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