Structure of PDB 1jxm Chain A Binding Site BS01

Receptor Information

>1jxm Chain A (length=264) Species: 10116 (Rattus norvegicus)

GFYIRALFDYCGFLSQALSFRFGDVLHVIDAGDEEWWQARRVGFIPSKRR
VERREWSRLVLSYETVTQMEVHYARPIIILGPTKDRANDDLLSEFPDKFG
SCVPHTTRPKREYEIDGRDYHFVSSREKMEKDIQAHKFIEAGQYNSHLYG
TSVQSVREVAEQGKHCILDVSANAVRRLQAAHLHPIAIFIRPRSLENVLE
INKRITEEQARKAFDRATKLEQEFTECFSAIVEGDSFEEIYHKVKRVIED
LSGPYIWVPARERL

Ligand information

• Ligand ID: 5GP
• InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
• InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
• SMILES:
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
• Formula: C10 H14 N5 O8 P
• Name: GUANOSINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL283807
• DrugBank: DB01972
• ZINC: ZINC000002159505
• PDB chain: 1jxm Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1jxm Structural characterization of the intramolecular interaction between the SH3 and guanylate kinase domains of PSD-95.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R568 R571 Y580 Y604 Y609 D629
• Binding residue (residue number reindexed from 1): R108 R111 Y120 Y144 Y149 D169
• Annotation score: 4

External links

• PDB: RCSB:1jxm, PDBe:1jxm, PDBj:1jxm
• PDBsum: 1jxm
• PubMed: 11779506
• UniProt: P31016|DLG4_RAT Disks large homolog 4 (Gene Name=Dlg4)