Structure of PDB 4d7t Chain B Binding Site BS01

Receptor Information

>4d7t Chain B (length=173) Species: 665571 (Spirochaeta thermophila DSM 6192)

AAKLLHRERMERVTAFLSYKKISPELQRRILEYFDYLWETRYREVLPPLR
LAVAMEDVIEKLFFIDIILHLEPVIYGPGEYIIRAGELGSDVYFINRGSV
EVLSADEKTRYAILSEGQFFGEMALILRAPRTATVRARTFCDLYRLKETF
DRLSYEIAAQIQELAVRRKEELE

Ligand information

• Ligand ID: CMP
• InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
  ACDLabs 10.04: O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
• Formula: C10 H12 N5 O6 P
• Name: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
  CYCLIC AMP;
  CAMP
• ChEMBL: CHEMBL316966
• DrugBank: DB02527
• ZINC: ZINC000003873977
• PDB chain: 4d7t Chain B Residue 1424

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4d7t Structure of the SthK Carboxy-Terminal Region Reveals a Gating Mechanism for Cyclic Nucleotide-Modulated Ion Channels.
• Resolution: 2.582 Å
• Binding residue (original residue number in PDB): V348 Y357 A358 F366 G367 E368 M369 A370 R377 T378 R418 E421
• Binding residue (residue number reindexed from 1): V102 Y111 A112 F120 G121 E122 M123 A124 R131 T132 R168 E171
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005221 intracellularly cyclic nucleotide-activated monoatomic cation channel activity

External links

• PDB: RCSB:4d7t, PDBe:4d7t, PDBj:4d7t
• PDBsum: 4d7t
• PubMed: 25625648
• UniProt: E0RR11