Structure of PDB 4apz Chain X Binding Site BS03

Receptor Information
>4apz Chain X (length=142) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQIKIKYLDETQTRISKIEQGDWIDLRAAEDVTIKKDEFKLVPLGVAMEL
PEGYEAHVVPRSSTYKNFGVIQTNSMGVIDESYKGDNDFWFFPAYALRDT
EIKKGDRICQFRIMKKMPAVELVEVEHLGNEDRGGLGSTGTK
Ligand information
Ligand IDPOP
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
CACTVS 3.341O[P]([O-])(=O)O[P](O)([O-])=O
ACDLabs 10.04[O-]P(=O)(O)OP([O-])(=O)O
OpenEye OEToolkits 1.5.0OP(=O)([O-])OP(=O)(O)[O-]
FormulaH2 O7 P2
NamePYROPHOSPHATE 2-
ChEMBL
DrugBank
ZINC
PDB chain4apz Chain X Residue 1146 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4apz Tying Down the Arm in Bacillus Dutpase: Structure and Mechanism
Resolution2.01 Å
Binding residue
(original residue number in PDB)		R135 G137 G139 S140 T141
Binding residue
(residue number reindexed from 1)		R133 G135 G137 S138 T139
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.23: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004170 dUTP diphosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006226 dUMP biosynthetic process
GO:0009117 nucleotide metabolic process
GO:0046081 dUTP catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4apz, PDBe:4apz, PDBj:4apz
PDBsum4apz
PubMed23897460
UniProtO31801|YNCF_BACSU Deoxyuridine 5'-triphosphate nucleotidohydrolase YncF (Gene Name=yncF)

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