Target Information
| Target General Information | Top | |||||
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| Target ID |
T24334
(Former ID: TTDR00596)
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| Target Name |
Bacterial Deoxyuridine triphosphate nucleotidohydrolase (Bact dut)
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| Synonyms |
Deoxyuridine triphosphate nucleotidohydrolase; Deoxyuridine 5'-triphosphate nucleotidohydrolase; DUTPase; DUTP pyrophosphatase of Escherichia coli; Bact dut
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| Gene Name |
Bact dut
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| Target Type |
Literature-reported target
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[1] | ||||
| Function |
This enzyme is involved in nucleotide metabolism: it produces dUMP, the immediate precursor of thymidine nucleotides and it decreases the intracellular concentration of dUTP so that uracil cannot be incorporated into DNA.
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| BioChemical Class |
Acid anhydrides hydrolase
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| UniProt ID | ||||||
| Sequence |
MMKKIDVKILDPRVGKEFPLPTYATSGSAGLDLRACLNDAVELAPGDTTLVPTGLAIHIA
DPSLAAMMLPRSGLGHKHGIVLGNLVGLIDSDYQGQLMISVWNRGQDSFTIQPGERIAQM IFVPVVQAEFNLVEDFDATDRGEGGFGHSGRQ Click to Show/Hide
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| 3D Structure | Click to Show 3D Structure of This Target | PDB | ||||
| Drug Binding Sites of Target | Top | |||||
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| Ligand Name: 2'-deoxyuridylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of E. coli dUTPase complexed with the product dUMP | PDB:1SEH | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [4] |
| PDB Sequence |
MMKKIDVKIL
10 DPRVGKEFPL20 PTYATSGSAG30 LDLRACLNDA40 VELAPGDTTL50 VPTGLAIHIA 60 DPSLAAMMLP70 RSGLGHKHGI80 VLGNLVGLID90 SDYQGQLMIS100 VWNRGQDSFT 110 IQPGERIAQM120 IFVPVVQAEF130 NLVEDFDATR141
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| Ligand Name: Deoxyuridine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of dUTPase in complex with substrate analogue dUDP and manganese | PDB:2HR6 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [5] |
| PDB Sequence |
MMKKIDVKIL
10 DPRVGKEFPL20 PTYATSGSAG30 LDLRACLNDA40 VELAPGDTTL50 VPTGLAIHIA 60 DPSLAAMMLP70 RSGLGHKHGI80 VLGNLVGLID90 SDYQGQLMIS100 VWNRGQDSFT 110 IQPGERIAQM120 IFVPVVQAEF130 NLVEDFD
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Click to View More Binding Site Information of This Target with Different Ligands | ||||||
| Different Human System Profiles of Target | Top |
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Human Similarity Proteins
of target is determined by comparing the sequence similarity of all human proteins with the target based on BLAST. The similarity proteins for a target are defined as the proteins with E-value < 0.005 and outside the protein families of the target.
A target that has fewer human similarity proteins outside its family is commonly regarded to possess a greater capacity to avoid undesired interactions and thus increase the possibility of finding successful drugs
(Brief Bioinform, 21: 649-662, 2020).
Human Similarity Proteins
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There is no similarity protein (E value < 0.005) for this target
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| Drug Property Profile of Target | Top | |
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| (1) Molecular Weight (mw) based Drug Clustering | (2) Octanol/Water Partition Coefficient (xlogp) based Drug Clustering | |
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| (3) Hydrogen Bond Donor Count (hbonddonor) based Drug Clustering | (4) Hydrogen Bond Acceptor Count (hbondacc) based Drug Clustering | |
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| (5) Rotatable Bond Count (rotbonds) based Drug Clustering | (6) Topological Polar Surface Area (polararea) based Drug Clustering | |
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| "RO5" indicates the cutoff set by lipinski's rule of five; "D123AB" colored in GREEN denotes the no violation of any cutoff in lipinski's rule of five; "D123AB" colored in PURPLE refers to the violation of only one cutoff in lipinski's rule of five; "D123AB" colored in BLACK represents the violation of more than one cutoffs in lipinski's rule of five | ||
| Target Affiliated Biological Pathways | Top | |||||
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| Panther Pathway | [+] 1 Panther Pathways | + | ||||
| 1 | De novo pyrimidine deoxyribonucleotide biosynthesis | |||||
| Target-Related Models and Studies | Top | |||||
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| Target Validation | ||||||
| References | Top | |||||
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| REF 1 | How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6. | |||||
| REF 2 | Acyclic nucleoside analogues as inhibitors of Plasmodium falciparum dUTPase. J Med Chem. 2006 Jul 13;49(14):4183-95. | |||||
| REF 3 | DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41. | |||||
| REF 4 | Structural insights into the catalytic mechanism of phosphate ester hydrolysis by dUTPase. J Biol Chem. 2004 Oct 8;279(41):42907-15. | |||||
| REF 5 | Methylene substitution at the alpha-beta bridging position within the phosphate chain of dUDP profoundly perturbs ligand accommodation into the dUTPase active site. Proteins. 2008 Apr;71(1):308-19. | |||||
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