Target Information
| Target General Information | Top | |||||
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| Target ID |
T40730
(Former ID: TTDR00690)
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| Target Name |
Bacterial Dihydroneopterinaldolase (Bact folB)
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| Synonyms |
folB of Escherichia coli; FOLB of Escherichia coli; DHNA of Escherichia coli; 7,8-Dihydroneopterin aldolase
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| Gene Name |
Bact folB
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| Target Type |
Discontinued target
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[1] | ||||
| Disease | [+] 1 Target-related Diseases | + | ||||
| 1 | Virus infection [ICD-11: 1A24-1D9Z] | |||||
| Function |
Catalyzes the conversion of 7,8-dihydroneopterin to 6- hydroxymethyl-7,8-dihydropterin. Can use L-threo-dihydroneopterin and D-erythro-dihydroneopterin as substrates for the formation of 6-hydroxymethyldihydropterin,but it can also catalyze the epimerization of carbon 2' of dihydroneopterin and dihydromonapterin at appreciable velocity.
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| BioChemical Class |
Carbon-carbon lyase
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| UniProt ID | ||||||
| Sequence |
MDIVFIEQLSVITTIGVYDWEQTIEQKLVFDIEMAWDNRKAAKSDDVADCLSYADIAETV
VSHVEGARFALVERVAEEVAELLLARFNSPWVRIKLSKPGAVARAANVGVIIERGNNLKE NN Click to Show/Hide
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| 3D Structure | Click to Show 3D Structure of This Target | PDB | ||||
| Drugs and Modes of Action | Top | |||||
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| Discontinued Drug(s) | [+] 1 Discontinued Drugs | + | ||||
| 1 | Bropirimine | Drug Info | Discontinued in Phase 3 | Virus infection | [2] | |
| Mode of Action | [+] 1 Modes of Action | + | ||||
| Inhibitor | [+] 6 Inhibitor drugs | + | ||||
| 1 | Bropirimine | Drug Info | [1] | |||
| 2 | 6-Hydroxymethyl-7,8-Dihydropterin | Drug Info | [1] | |||
| 3 | 7,8-dihydrobiopterin | Drug Info | [1] | |||
| 4 | 7,8-Dihydroneopterin | Drug Info | [1] | |||
| 5 | 8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione | Drug Info | [1] | |||
| 6 | 9-Methylguanine | Drug Info | [1] | |||
| Drug Binding Sites of Target | Top | |||||
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| Ligand Name: Neopterin | Ligand Info | |||||
| Structure Description | Atomic resolution crystal structure of E.coli dihydroneopterin aldolase in complex with neopterin | PDB:2O90 | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [3] |
| PDB Sequence |
MDIVFIEQLS
10 VITTIGVYDW20 EQTIEQKLVF30 DIEMAWDNRK40 AAKSDDVADC50 LSYADIAETV 60 VSHVEGARFA70 LVERVAEEVA80 ELLLARFNSP90 WVRIKLSKPG100 AVARAANVGV 110 IIERG
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| 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 | ||
| References | Top | |||||
|---|---|---|---|---|---|---|
| REF 1 | How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6. | |||||
| REF 2 | Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000744) | |||||
| REF 3 | Crystallographic and molecular dynamics simulation analysis of Escherichia coli dihydroneopterin aldolase. Cell Biosci. 2014 Sep 2;4(1):52. | |||||
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