Structure of PDB 3trl Chain A Binding Site BS01

Receptor Information

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

QKQPISKLTRATPGSAGLDLCSTSHTVLTPEMGPQALSTGIYGPLPPNTF
GLILGRSSITMKGLQVYPGVIDNDYTGEIKIMAKAVNNIVTVSQGNRIAQ
LILLPLIETDNKV

Ligand information

• Ligand ID: UMP
• InChI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
• InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
• SMILES:
  ACDLabs 12.01: O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
  CACTVS 3.370: O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.7.6: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
  CACTVS 3.370: O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.7.6: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
• Formula: C9 H13 N2 O8 P
• Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
  DUMP
• ChEMBL: CHEMBL211312
• DrugBank: DB03800
• ZINC: ZINC000004228260
• PDB chain: 3trl Chain A Residue 777

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3trl Crystallization and preliminary X-ray studies of dUTPase from Mason-Pfizer monkey retrovirus.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G92 V93 I94 D95 Y98 I102 K103
• Binding residue (residue number reindexed from 1): G69 V70 I71 D72 Y75 I79 K80
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): A39 R79 S81 K85 D95
• Catalytic site (residue number reindexed from 1): A16 R56 S58 K62 D72
• Enzyme Commision number: 3.4.23.-
  3.6.1.23: dUTP diphosphatase.

External links

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