Structure of PDB 7ecr Chain B Binding Site BS01

Receptor Information
>7ecr Chain B (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 IDA2R
InChIInChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeyICNHOLCERMYLRZ-KEOHHSTQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O
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)O)O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O
FormulaC15 H24 N5 O17 P3
Name[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000044460250
PDB chain7ecr Chain B Residue 506 [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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PDB7ecr Molecular insights into the inhibition of glutamate dehydrogenase by the dicarboxylic acid metabolites.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		K122 D154 I155 S229 G230 N231 V232 D252 S253 K279 A320 T321 S345 N346 N379
Binding residue
(residue number reindexed from 1)		K122 D154 I155 S229 G230 N231 V232 D252 S253 K279 A320 T321 S345 N346 N379
Annotation score3
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
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Cellular Component
External links
PDB RCSB:7ecr, PDBe:7ecr, PDBj:7ecr
PDBsum7ecr
PubMed34748226
UniProtT2D1F5

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