Structure of PDB 5km5 Chain B Binding Site BS01

Receptor Information

>5km5 Chain B (length=112) Species: 9606 (Homo sapiens)

APTIFSRILDKSLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRIS
QAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIH
VLGGRQLQWPPG

Ligand information

• Ligand ID: TR5
• InChI: InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
• InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CN1c2c3c(cn(c3ncn2)C4C(C(C(O4)COP(=O)(O)O)O)O)C(=N1)N
  OpenEye OEToolkits 1.7.6: CN1c2c3c(cn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C(=N1)N
  ACDLabs 12.01: O=P(O)(O)OCC4OC(n1cc2C(=NN(c3ncnc1c23)C)N)C(O)C4O
  CACTVS 3.370: CN1N=C(N)c2cn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ncnc1c24
  CACTVS 3.370: CN1N=C(N)c2cn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ncnc1c24
• Formula: C13 H17 N6 O7 P
• Name: 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine;
  Triciribine phosphate
• ChEMBL: CHEMBL462018
• DrugBank: DB14636
• ZINC: ZINC000003916663
• PDB chain: 5km5 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5km5 A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): L64 F78 D80 V81 N136 S144 V145 H149 H151
• Binding residue (residue number reindexed from 1): L13 F27 D29 V30 N85 S93 V94 H98 H100
• Annotation score: 2
• Binding affinity: PDBbind-CN: -logKd/Ki=6.92,Kd=0.121uM

Enzymatic activity

• Enzyme Commision number: 3.9.1.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:5km5, PDBe:5km5, PDBj:5km5
• PDBsum: 5km5
• PubMed: 28968488
• UniProt: Q9BX68|HINT2_HUMAN Adenosine 5'-monophosphoramidase HINT2 (Gene Name=HINT2)