Structure of PDB 1xs1 Chain C Binding Site BS02

Receptor Information
>1xs1 Chain C (length=193) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLCDRDIEAWLDEGRLSINPRPPVERINGATVDVRLGNKFRTFRGHTAA
FIDLSGPKDEVSAALDRVMSDEIVLDEGEAFYLHPGELALAVTLESVTLP
ADLVGWLDGRSSLARLGLMVHVTAHRIDPGWSGCIVLEFYNSGKLPLALR
PGMLIGALSFEPLSGPAVRPYNRREDAKYRNQQGAVASRIDKD
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 chain1xs1 Chain C Residue 3194 [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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PDB1xs1 Structures of dCTP deaminase from Escherichia coli with bound substrate and product: reaction mechanism and determinants of mono- and bifunctionality for a family of enzymes
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A124 R126 I127 D128 W131 V136 Y171 K178
Binding residue
(residue number reindexed from 1)		A124 R126 I127 D128 W131 V136 Y171 K178
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S111 R115 A124 R126 E138
Catalytic site (residue number reindexed from 1) S111 R115 A124 R126 E138
Enzyme Commision number 3.5.4.13: dCTP deaminase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008829 dCTP deaminase activity
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
Biological Process
GO:0006226 dUMP biosynthetic process
GO:0006229 dUTP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009117 nucleotide metabolic process
GO:0009314 response to radiation
GO:0015949 nucleobase-containing small molecule interconversion
GO:0070207 protein homotrimerization
Cellular Component
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xs1, PDBe:1xs1, PDBj:1xs1
PDBsum1xs1
PubMed15539408
UniProtP28248|DCD_ECOLI dCTP deaminase (Gene Name=dcd)

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