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 | Shikimate-3-Phosphate | Ligand Info | |||
| Canonical SMILES | C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O | ||||
| InChI | 1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1 | ||||
| InChIKey | QYOJSKGCWNAKGW-PBXRRBTRSA-N | ||||
| PubChem Compound ID | 121947 | ||||
| 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: 2QFQ E. coli EPSP synthase Pro101Leu liganded with S3P | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| 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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| PDB ID: 2QFS E.coli EPSP synthase Pro101Ser liganded with S3P | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [2] |
| 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: 2QFT E.coli EPSP synthase Pro101Ser liganded with S3P and glyphosate | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:100 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 1G6T STRUCTURE OF EPSP SYNTHASE LIGANDED WITH SHIKIMATE-3-PHOSPHATE | ||||||
| Method | X-ray diffraction | Resolution | 1.60 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:100 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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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 | [2] |
| 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 .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:100 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 1MI4 Glyphosate insensitive G96A mutant EPSP synthase liganded with shikimate-3-phosphate | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAATAMR100 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 Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:100 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 3FJZ E. coli EPSP synthase (T97I) liganded with S3P and glyphosate | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [4] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGIAMR100 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 Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:100 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 3FK0 E. coli EPSP synthase (TIPS mutation) liganded with S3P | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [4] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGIAMR100 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340 or .A:341 or .A:344 or .A:386; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 3FK1 E. coli EPSP synthase (TIPS mutation) liganded with S3P and glyphosate | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [4] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGIAMR100 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:100 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 3FJX E. coli EPSP synthase (T97I) liganded with S3P | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [4] |
| PDB Sequence |
MESLTLQPIA
10 RVDGTINLPG20 SKSVSNRALL30 LAALAHGKTV40 LTNLLDSDDV50 RHMLNALTAL 60 GVSYTLSADR70 TRCEIIGNGG80 PLHAEGALEL90 FLGNAGIAMR100 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 Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3P or .S3P2 or .S3P3 or :3S3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:27 or .A:97 or .A:100 or .A:168 or .A:169 or .A:170 or .A:171 or .A:174 or .A:196 or .A:197 or .A:200 or .A:312 or .A:313 or .A:336 or .A:340; color #00ffc7; 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 | 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. | ||||
| REF 3 | How the mutation glycine96 to alanine confers glyphosate insensitivity to 5-enolpyruvyl shikimate-3-phosphate synthase from Escherichia coli. Planta. 2002 Nov;216(1):129-35. | ||||
| REF 4 | Structural basis of glyphosate resistance resulting from the double mutation Thr97 -> Ile and Pro101 -> Ser in 5-enolpyruvylshikimate-3-phosphate synthase from Escherichia coli. J Biol Chem. 2009 Apr 10;284(15):9854-60. | ||||
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