Structure of PDB 4fyh Chain B Binding Site BS01

Receptor Information

>4fyh Chain B (length=125) Species: 10116 (Rattus norvegicus)

RRSVYFCGSIRGGREDQALYARIVSRLRRYGKVLTGDQFIHEQNLNWLQQ
ADVVVAEVTQPSLGVGYELGRAVALGKPILCLFRPQSGRVLSAMIRGAAD
GSRFQVWDYAEGEVETMLDRYFEAY

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: 4fyh Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fyh Structure of the oncoprotein Rcl bound to three nucleotide analogues.
• Resolution: 2.44 Å
• Binding residue (original residue number in PDB): S117 A118 M119
• Binding residue (residue number reindexed from 1): S92 A93 M94
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.85,Ki~14uM

Enzymatic activity

• Enzyme Commision number: 3.2.2.-

Gene Ontology

Molecular Function

• GO:0070694 deoxyribonucleoside 5'-monophosphate N-glycosidase activity

Biological Process

• GO:0009159 deoxyribonucleoside monophosphate catabolic process

External links

• PDB: RCSB:4fyh, PDBe:4fyh, PDBj:4fyh
• PDBsum: 4fyh
• PubMed: 23385460
• UniProt: O35820|DNPH1_RAT 5-hydroxymethyl-dUMP N-hydrolase (Gene Name=Dnph1)