Structure of PDB 2gl0 Chain F Binding Site BS01

Receptor Information

>2gl0 Chain F (length=162) Species: 178306 (Pyrobaculum aerophilum str. IM2)

IKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGVKFGIAFCEA
SGKRLVRHEANDEELRNLAIDLCKKIAAGHVFVIYIRNAWPINVLNAIKN
VPEVVRIFAATANPLKVIVAEVEPERRGVVGVVDGHSPLGVETEKDREER
KKFLREVVKYKL

Ligand information

• Ligand ID: ADN
• InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
  ACDLabs 10.04: n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
• Formula: C10 H13 N5 O4
• Name: ADENOSINE
• ChEMBL: CHEMBL477
• DrugBank: DB00640
• ZINC: ZINC000002169830
• PDB chain: 2gl0 Chain E Residue 905

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2gl0 The Structure of an Ancient Conserved Domain Establishes a Structural Basis for Stable Histidine Phosphorylation and Identifies a New Family of Adenosine-specific Kinases.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): N20 W95 A117 Y165
• Binding residue (residue number reindexed from 1): N15 W90 A112 Y160
• Annotation score: 5
• Binding affinity: MOAD: Kd=15uM

Enzymatic activity

• Enzyme Commision number: 2.7.1.20: adenosine kinase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:2gl0, PDBe:2gl0, PDBj:2gl0
• PDBsum: 2gl0
• PubMed: 16737961
• UniProt: Q8ZVF7