Structure of PDB 3trn Chain A Binding Site BS01

Receptor Information
>3trn Chain A (length=113) Species: 11855 (Mason-Pfizer monkey virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQPISKLTRATPGSAGLDLCSTSHTVLTPEMGPQALSTGIYGPLPPNTFG
LILGRSSITMKGLQVYPGVIDNDYTGEIKIMAKAVNNIVTVSQGNRIAQL
ILLPLIETDNKVQ
Ligand information
Ligand IDUMP
InChIInChI=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
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain3trn Chain A Residue 777 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3trn Crystallization and Preliminary X-Ray Studies of Dutpase from Mason-Pfizer Monkey Retrovirus.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		G92 V93 I94 D95 Y98 I102 K103
Binding residue
(residue number reindexed from 1)		G68 V69 I70 D71 Y74 I78 K79
Annotation score3
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:3trn, PDBe:3trn, PDBj:3trn
PDBsum3trn
PubMed
UniProtP07570|PRO_MPMV Gag-Pro polyprotein (Gene Name=gag-pro)

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