Binding Site Information of Target
| Target General Information | Top | ||||
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| Target ID | T24334 | Target Info | |||
| Target Name | Bacterial Deoxyuridine triphosphate nucleotidohydrolase (Bact dut) | ||||
| Synonyms | Deoxyuridine triphosphate nucleotidohydrolase; Deoxyuridine 5'-triphosphate nucleotidohydrolase; DUTPase; DUTP pyrophosphatase of Escherichia coli; Bact dut | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact dut | ||||
| Biochemical Class | Acid anhydrides hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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 | [1] |
| 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 | [2] |
| 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 | ||||||
| Ligand Name: Deoxyuridine-5'-Triphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of inactive mutant dUTPase complexed with substrate dUTP | PDB:1SYL | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [1] |
| PDB Sequence |
MMKKIDVKIL
10 DPRVGKEFPL20 PTYATSGSAG30 LDLRACLNDA40 VELAPGDTTL50 VPTGLAIHIA 60 DPSLAAMMLP70 RSGLGHKHGI80 VLGNLVGLIN90 SDYQGQLMIS100 VWNRGQDSFT 110 IQPGERIAQM120 IFVPVVQAEF130 NLVEDFD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DUT or .DUT2 or .DUT3 or :3DUT;style chemicals stick;color identity;select .A:68 or .A:84 or .A:87 or .A:88 or .A:89 or .A:90 or .A:93 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2'-Deoxy-5'-O-[(S)-Hydroxy(Phosphonomethyl)phosphoryl]uridine | Ligand Info | |||||
| Structure Description | Crystal structure of dUTPase complexed with substrate analogue methylene-dUTP | PDB:2HRM | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| 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 Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UC5 or .UC52 or .UC53 or :3UC5;style chemicals stick;color identity;select .A:68 or .A:84 or .A:87 or .A:88 or .A:89 or .A:90 or .A:93 or .A:96 or .A:97 or .A:98; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into the catalytic mechanism of phosphate ester hydrolysis by dUTPase. J Biol Chem. 2004 Oct 8;279(41):42907-15. | ||||
| REF 2 | 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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