Structure of PDB 5km9 Chain B Binding Site BS01

Receptor Information

>5km9 Chain B (length=112) Species: 9606 (Homo sapiens)

APTIFSRILDKSLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRIS
QAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIH
VLGGRQLQWPPG

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: 5km9 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5km9 A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): D80 V81 V145
• Binding residue (residue number reindexed from 1): D29 V30 V94
• Annotation score: 3
• Binding affinity: PDBbind-CN: -logKd/Ki=4.25,Kd=55.9uM

Enzymatic activity

• Enzyme Commision number: 3.9.1.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:5km9, PDBe:5km9, PDBj:5km9
• PDBsum: 5km9
• PubMed: 28968488
• UniProt: Q9BX68|HINT2_HUMAN Adenosine 5'-monophosphoramidase HINT2 (Gene Name=HINT2)