Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T54065 | Target Info | |||
| Target Name | Bacterial Phosphoshikimate1-carboxyvinyltransferase (Bact aroA) | ||||
| Synonyms | aroA of Escherichia coli; EPSPS of Escherichia coli; EPSP synthase of Escherichia coli; 5-enolpyruvylshikimate-3-phosphate synthase of Escherichia coli | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact aroA | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Glyphosate | Ligand Info | |||
| Canonical SMILES | C(C(=O)O)NCP(=O)(O)O | ||||
| InChI | 1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9) | ||||
| InChIKey | XDDAORKBJWWYJS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3496 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1G6S STRUCTURE OF EPSP SYNTHASE LIGANDED WITH SHIKIMATE-3-PHOSPHATE AND GLYPHOSATE | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| 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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| PDB ID: 2AAY EPSP synthase liganded with shikimate and glyphosate | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| 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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| PDB ID: 2QFT E.coli EPSP synthase Pro101Ser liganded with S3P and glyphosate | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [3] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGTAMR100 SLAAALCLGS 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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| PDB ID: 2QFU E.coli EPSP synthase Pro101Leu liganded with S3P and glyphosate | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGTAMR100 LLAAALCLGS 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 Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GPJ or .GPJ2 or .GPJ3 or :3GPJ;style chemicals stick;color identity;select .A:22 or .A:49 or .A:94 or .A:95 or .A:96 or .A:97 or .A:100 or .A:124 or .A:171 or .A:313 or .A:340 or .A:341 or .A:344 or .A:385 or .A:386 or .A:411 or .A:412; 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 | 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. | ||||
| REF 2 | Molecular basis for the glyphosate-insensitivity of the reaction of 5-enolpyruvylshikimate 3-phosphate synthase with shikimate. FEBS Lett. 2005 Oct 24;579(25):5773-80. | ||||
| REF 3 | Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase. J Biol Chem. 2007 Nov 9;282(45):32949-55. | ||||
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