Structure of PDB 6lis Chain B Binding Site BS01

Receptor Information
>6lis Chain B (length=145) 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
IINLGDTPVQIWAKECLVQLVAQGDHVPDHINILKRNQIFPLFAP
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 chain6lis Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lis Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		N85 G88 I90 D91 Y94 M99
Binding residue
(residue number reindexed from 1)		N84 G87 I89 D90 Y93 M98
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:6lis, PDBe:6lis, PDBj:6lis
PDBsum6lis
PubMed33139328
UniProtQ65199|DUTP_ASFB7 Deoxyuridine 5'-triphosphate nucleotidohydrolase (Gene Name=Ba71V-131)

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