Structure of PDB 1pkj Chain B Binding Site BS01

Receptor Information
>1pkj Chain B (length=175) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDL
SKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTT
NEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFD
KPVILYKNQRIGQLIFSKLLSPADV
Ligand information
Ligand IDDUT
InChIInChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyAHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
FormulaC9 H15 N2 O14 P3
NameDEOXYURIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL374361
DrugBankDB02333
ZINCZINC000008215971
PDB chain1pkj Chain B Residue 250 [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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PDB1pkj Structural basis for recognition and catalysis by the bifunctional dCTP deaminase and dUTPase from Methanococcus jannaschii
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H128 I134 D135 F138 T143 E145
Binding residue
(residue number reindexed from 1)		H128 I134 D135 F138 T143 E145
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S118 R122 A131 W133 E145
Catalytic site (residue number reindexed from 1) S118 R122 A131 W133 E145
Enzyme Commision number 3.5.4.30: dCTP deaminase (dUMP-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008829 dCTP deaminase activity
GO:0016787 hydrolase activity
GO:0033973 dCTP deaminase (dUMP-forming) activity
Biological Process
GO:0006226 dUMP biosynthetic process
GO:0006229 dUTP biosynthetic process
GO:0009117 nucleotide metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1pkj, PDBe:1pkj, PDBj:1pkj
PDBsum1pkj
PubMed12909016
UniProtQ57872|DCDB_METJA dCTP deaminase, dUMP-forming (Gene Name=dcd)

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