Target Information
| Target General Information | Top | |||||
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| Target ID |
T54065
(Former ID: TTDR01019)
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| Target Name |
Bacterial Phosphoshikimate1-carboxyvinyltransferase (Bact aroA)
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| Synonyms |
aroA of Escherichia coli; EPSPS of Escherichia coli; EPSP synthase of Escherichia coli; 5-enolpyruvylshikimate-3-phosphate synthase of Escherichia coli
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| Gene Name |
Bact aroA
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| Target Type |
Literature-reported target
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[1] | ||||
| Disease | [+] 1 Target-related Diseases | + | ||||
| 1 | Malaria [ICD-11: 1F40-1F45] | |||||
| Function |
Catalyzes the transfer of the enolpyruvyl moiety of phosphoenolpyruvate (PEP) to the 5-hydroxyl of shikimate-3- phosphate (S3P) to produce enolpyruvyl shikimate-3-phosphate and inorganic phosphate.
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| BioChemical Class |
Alkyl aryl transferase
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| UniProt ID | ||||||
| EC Number |
EC 2.5.1.19
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| Sequence |
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTAL
GVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPR MKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTA PLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVE GDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGE LNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVE EGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQL ARISQAA 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: Glyphosate | Ligand Info | |||||
| Structure Description | STRUCTURE OF EPSP SYNTHASE LIGANDED WITH SHIKIMATE-3-PHOSPHATE AND GLYPHOSATE | PDB:1G6S | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGTAMR100 PLAAALCLGS 110 NDIVLTGEPR120 MKERPIGHLV130 DALRLGGAKI140 TYLEQENYPP150 LRLQGGFTGG 160 NVDVDGSVSS170 QFLTALLMTA180 PLAPEDTVIR190 IKGDLVSKPY200 IDITLNLMKT 210 FGVEIENQHY220 QQFVVKGGQS230 YQSPGTYLVE240 GDASSASYFL250 AAAAIKGGTV 260 KVTGIGRNSM270 QGDIRFADVL280 EKMGATICWG290 DDYISCTRGE300 LNAIDMDMNH 310 IPDAAMTIAT320 AALFAKGTTT330 LRNIYNWRVK340 ETDRLFAMAT350 ELRKVGAEVE 360 EGHDYIRITP370 PEKLNFAEIA380 TYNDHRMAMC390 FSLVALSDTP400 VTILDPKCTA 410 KTFPDYFEQL420 ARISQAA
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Shikimate-3-Phosphate | Ligand Info | |||||
| Structure Description | STRUCTURE OF EPSP SYNTHASE LIGANDED WITH SHIKIMATE-3-PHOSPHATE AND GLYPHOSATE | PDB:1G6S | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGTAMR100 PLAAALCLGS 110 NDIVLTGEPR120 MKERPIGHLV130 DALRLGGAKI140 TYLEQENYPP150 LRLQGGFTGG 160 NVDVDGSVSS170 QFLTALLMTA180 PLAPEDTVIR190 IKGDLVSKPY200 IDITLNLMKT 210 FGVEIENQHY220 QQFVVKGGQS230 YQSPGTYLVE240 GDASSASYFL250 AAAAIKGGTV 260 KVTGIGRNSM270 QGDIRFADVL280 EKMGATICWG290 DDYISCTRGE300 LNAIDMDMNH 310 IPDAAMTIAT320 AALFAKGTTT330 LRNIYNWRVK340 ETDRLFAMAT350 ELRKVGAEVE 360 EGHDYIRITP370 PEKLNFAEIA380 TYNDHRMAMC390 FSLVALSDTP400 VTILDPKCTA 410 KTFPDYFEQL420 ARISQAA
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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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| Chemical Structure based Activity Landscape of Target | Top |
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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 Poor or Non Binders | Top | |||||
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| Target Poor or Non Binders | ||||||
| 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 | Novel molecular targets for antimalarial chemotherapy. Int J Antimicrob Agents. 2007 Jul;30(1):4-10. | |||||
| REF 3 | Interaction of the herbicide glyphosate with its target enzyme 5-enolpyruvylshikimate 3-phosphate synthase in atomic detail. Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1376-80. | |||||
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