Structure of PDB 6lj3 Chain A Binding Site BS01

Receptor Information
>6lj3 Chain A (length=164) Species: 10497 (African swine fever virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATNFFIQPITEEAEAYYPPSVITNKRKDLGVDVYCCSDLVLQPGLNIVRL
HIKVACEHMGKKCGFKIMARSSMCTHERLLILANGIGLIDPGYVGELMLK
IINLGDTPVQIWAKECLVQLVAQGDHVPDHINILKRNQIFPLFAPTPRGE
GRFGSTGEAGIMRT
Ligand information
Ligand IDDUP
InChIInChI=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
InChIKeyXZLLMTSKYYYJLH-SHYZEUOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341O[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 1.5.0C1[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 3.341O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
FormulaC9 H16 N3 O13 P3
Name2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
ChEMBLCHEMBL1232397
DrugBankDB01965
ZINC
PDB chain6lj3 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lj3 Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N85 G88 I90 D91 Y94 M99 R149 R153 G155 S156 T157
Binding residue
(residue number reindexed from 1)		N84 G87 I89 D90 Y93 M98 R148 R152 G154 S155 T156
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.1.23: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0004170 dUTP diphosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0009117 nucleotide metabolic process
Cellular Component
GO:0030430 host cell cytoplasm
GO:0044423 virion component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lj3, PDBe:6lj3, PDBj:6lj3
PDBsum6lj3
PubMed33139328
UniProtQ65199|DUTP_ASFB7 Deoxyuridine 5'-triphosphate nucleotidohydrolase (Gene Name=Ba71V-131)

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