Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T20534 | Target Info | |||
| Target Name | Pseudomonas Transcriptional activator protein LasR (Pseudo LasR) | ||||
| Target Type | Preclinical Target | ||||
| Gene Name | Pseudo LasR | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | PAI-1 | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O | ||||
| InChI | 1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 | ||||
| InChIKey | PHSRRHGYXQCRPU-AWEZNQCLSA-N | ||||
| PubChem Compound ID | 3246941 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6V7X Structure of a phage-encoded quorum sensing anti-activator, Aqs1 bound to LasR | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
DGFLELERSS
14 GKLEWSAILQ24 KMASDLGFSK34 ILFGLLPKDS44 QDYENAFIVG54 NYPAAWREHY 64 DRAGYARVDP74 TVSHCTQSVL84 PIFWEPSIYQ94 TRKQHEFFEE104 ASAAGLVYGL 114 TMPLHGARGE124 LGALSLSVEA134 ENRAEANRFM144 ESVLPTLWML154 KDYALQSGAG 164 LAFEHPVSKP174 VVLTSREKEV184 LQWCAIGKTS194 WEISVICNCS204 EANVNFHMGN 214 IRRKFGVTSR224 RVAAIMAVNL234 GLIT
|
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|
|
LEU36
3.517
GLY38
4.183
LEU39
4.356
LEU40
4.175
TYR47
3.705
ALA50
4.174
ILE52
3.694
TYR56
3.514
TRP60
3.177
ARG61
4.476
TYR64
3.196
ALA70
4.837
ASP73
2.560
|
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| PDB ID: 6V7W Crystal structure of LasR-Aqs1 complex from Pseudomonas aeruginosa | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
FLELERSSGK
16 LEWSAILQKM26 ASDLGFSKIL36 FGLLPKDSQD46 YENAFIVGNY56 PAAWREHYDR 66 AGYARVDPTV76 SHCTQSVLPI86 FWEPSIYQTR96 KQHEFFEEAS106 AAGLVYGLTM 116 PLHGARGELG126 ALSLSVEAEN136 RAEANRFMES146 VLPTLWMLKD156 YALQSGAGLA 166 FEHPVSKPVV176 LTSREKEVLQ186 WCAIGKTSWE196 ISVICNCSEA206 NVNFHMGNIR 216 RKFGVTSRRV226 AAIMAVNLGL236 IT
|
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|
|
LEU36
3.412
GLY38
4.400
LEU39
4.514
LEU40
4.287
TYR47
3.988
ALA50
4.330
ILE52
3.746
TYR56
3.465
TRP60
3.677
ARG61
3.635
TYR64
3.444
ASP73
2.907
THR75
3.105
|
|||||
| PDB ID: 4NG2 Crystal structure of LasR LBD-QslA complex from Pseudomonas aeruginosa | ||||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [2] |
| PDB Sequence |
ALVDGFLELE
11 RSSGKLEWSA21 ILQKMASDLG31 FSKILFGLLP41 KDSQDYENAF51 IVGNYPAAWR 61 EHYDRAGYAR71 VDPTVSHCTQ81 SVLPIFWEPS91 IYQTRKQHEF101 FEEASAAGLV 111 YGLTMPLHGA121 RGELGALSLS131 VEAENRAEAN141 RFMESVLPTL151 WMLKDYALQS 161 GAGLAF
|
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|
|
LEU36
3.367
GLY38
4.001
LEU39
4.164
LEU40
3.507
TYR47
3.832
ALA50
4.058
ILE52
4.457
TYR56
2.700
TRP60
3.257
ARG61
4.350
TYR64
3.405
ALA70
4.777
ASP73
2.569
THR75
3.545
|
|||||
| PDB ID: 2UV0 Structure of the P. aeruginosa LasR ligand-binding domain bound to its autoinducer | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
GFLELERSSG
15 KLEWSAILQK25 ASDLGFSKIL36 FGLLPKDSQD46 YENAFIVGNY56 PAAWREHYDR 66 AGYARVDPTV76 SHCTQSVLPI86 FWEPSIYQTR96 KQHEFFEEAS106 AAGLVYGLTP 117 LHGARGELGA127 LSLSVEAENR137 AEANRFESVL148 PTLWLKDYAL159 QSGAGLAFE |
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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 .OHN or .OHN2 or .OHN3 or :3OHN;style chemicals stick;color identity;select .E:36 or .E:38 or .E:39 or .E:40 or .E:47 or .E:50 or .E:52 or .E:56 or .E:60 or .E:61 or .E:64 or .E:70 or .E:73 or .E:75 or .E:76 or .E:79 or .E:88 or .E:93 or .E:101 or .E:105 or .E:110 or .E:115 or .E:125 or .E:126 or .E:127 or .E:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU36
3.868
GLY38
4.202
LEU39
4.295
LEU40
3.992
TYR47
3.791
ALA50
3.665
ILE52
4.516
TYR56
2.600
TRP60
2.969
ARG61
4.101
TYR64
3.232
ALA70
4.434
ASP73
2.889
|
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| PDB ID: 3IX3 LasR-OC12 HSL complex | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [4] |
| PDB Sequence |
FLELERSSGK
16 LEWSAILQKM26 ASDLGFSKIL36 FGLLPKDSQD46 YENAFIVGNY56 PAAWREHYDR 66 AGYARVDPTV76 SHCTQSVLPI86 FWEPSIYQTR96 KQHEFFEEAS106 AAGLVYGLTM 116 PLHGARGELG126 ALSLSVEAEN136 RAEANRFMES146 VLPTLWMLKD156 YALQSGAGLA 166 FEH
|
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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 .OHN or .OHN2 or .OHN3 or :3OHN;style chemicals stick;color identity;select .A:36 or .A:38 or .A:39 or .A:40 or .A:47 or .A:50 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:70 or .A:73 or .A:75 or .A:76 or .A:79 or .A:88 or .A:93 or .A:101 or .A:105 or .A:110 or .A:115 or .A:125 or .A:126 or .A:127 or .A:129; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU36
3.828
GLY38
3.960
LEU39
4.141
LEU40
4.083
TYR47
4.026
ALA50
3.689
ILE52
3.951
TYR56
2.733
TRP60
3.045
ARG61
3.897
TYR64
3.413
ALA70
4.771
ASP73
2.793
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A phage-encoded anti-activator inhibits quorum sensing in Pseudomonas aeruginosa. Mol Cell. 2021 Feb 4;81(3):571-583.e6. | ||||
| REF 2 | QsIA disrupts LasR dimerization in antiactivation of bacterial quorum sensing. Proc Natl Acad Sci U S A. 2013 Dec 17;110(51):20765-70. | ||||
| REF 3 | Molecular insights into quorum sensing in the human pathogen Pseudomonas aeruginosa from the structure of the virulence regulator LasR bound to its autoinducer. J Biol Chem. 2007 May 4;282(18):13592-600. | ||||
| REF 4 | LasR-OC12 HSL complex | ||||
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