Structure of PDB 3tps Chain A Binding Site BS01

Receptor Information

>3tps Chain A (length=113) Species: 11855 (Mason-Pfizer monkey virus)

KQPISKLTRATPGSAGLDLCSTSHTVLTPEMGPQALSTGIYGPLPPNTFG
LILGRSSITMKGLQVYPGVIDNDYTGEIKIMAKAVNNIVTVSQGNRIAQL
ILLPLIETDNKVQ

Ligand information

• Ligand ID: DUP
• InChI: InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1
• InChIKey: XZLLMTSKYYYJLH-SHYZEUOFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.5.0: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
• Formula: C9 H16 N3 O13 P3
• Name: 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
• ChEMBL: CHEMBL1232397
• DrugBank: DB01965
• PDB chain: 3tps Chain A Residue 777

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tps Crystallization and preliminary X-ray studies of dUTPase from Mason-Pfizer monkey retrovirus.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): R79 S80 S81
• Binding residue (residue number reindexed from 1): R55 S56 S57
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): A39 R79 S81 K85 D95
• Catalytic site (residue number reindexed from 1): A15 R55 S57 K61 D71
• Enzyme Commision number: 3.4.23.-
  3.6.1.23: dUTP diphosphatase.

External links

• PDB: RCSB:3tps, PDBe:3tps, PDBj:3tps
• PDBsum: 3tps
• UniProt: P07570|PRO_MPMV Gag-Pro polyprotein (Gene Name=gag-pro)