Structure of PDB 4p9d Chain E Binding Site BS03

Receptor Information
>4p9d Chain E (length=135) Species: 1137745 (Cyanophage S-TIM5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKPEIKEAYMKTAELFSQVSNCKRMKVGAIVVKNGSILAHGWNGTPSGFH
TNCCELEDGSTNPFVLHAEQNALVKMAKSSESIDGSELFCTHSPCPDCSK
MIAQAGVKKVYYRNEYRITDGIDVLQQLGVEVEKM
Ligand information
Ligand IDTMP
InChIInChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyGYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O
FormulaC10 H15 N2 O8 P
NameTHYMIDINE-5'-PHOSPHATE
ChEMBLCHEMBL394429
DrugBankDB01643
ZINCZINC000001678872
PDB chain4p9d Chain E Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p9d The First Crystal Structure of a dTTP-bound Deoxycytidylate Deaminase Validates and Details the Allosteric-Inhibitor Binding Site.
Resolution2.9 Å
Binding residue
(original residue number in PDB)
V27 N43 T61 H67 Y116
Binding residue
(residue number reindexed from 1)
V27 N43 T61 H67 Y116
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004132 dCMP deaminase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006220 pyrimidine nucleotide metabolic process

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Molecular Function

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Biological Process
External links
PDB RCSB:4p9d, PDBe:4p9d, PDBj:4p9d
PDBsum4p9d
PubMed25404739
UniProtH6WFU3

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