Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
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
LASR_PSEAE
Drug Binding Sites of Target  Top
Ligand Name: PAI-1 Ligand Info
Structure Description LasR-OC12 HSL complex PDB:3IX3
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
FLELERSSGK
16
LEWSAILQKM
26
ASDLGFSKIL
36
FGLLPKDSQD
46
YENAFIVGNY
56

PAAWREHYDR
66
AGYARVDPTV
76
SHCTQSVLPI
86
FWEPSIYQTR
96
KQHEFFEEAS
106

AAGLVYGLTM
116
PLHGARGELG
126
ALSLSVEAEN
136
RAEANRFMES
146
VLPTLWMLKD
156

YALQSGAGLA
166
FEH
Residue
Distance (Å)
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
Residue
Distance (Å)
THR75
3.290
VAL76
3.958
CYS79
3.766
TRP88
3.808
TYR93
3.424
PHE101
3.874
ALA105
3.330
LEU110
3.607
THR115
4.196
LEU125
4.114
GLY126
3.829
ALA127
4.105
SER129
2.702
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide Ligand Info
Structure Description LasR LBD:mBTL complex PDB:6MWL
Method X-ray diffraction Resolution 1.50 Å Mutation No [2]
PDB Sequence
GFLELERSSG
9
KLEWSAILQK
19
MASDLGFSKI
29
LFGLLPKDSQ
39
DYENAFIVGN
49

YPAAWREHYD
59
RAGYARVDPT
69
VSHCTQSVLP
79
IFWEPSIYQT
89
RKQHEFFEEA
99

SAAGLVYGLT
109
MPLHGARGEL
119
GALSLSVEAE
129
NRAEANRFME
139
SVLPTLWMLK
149

DYALQSGAGL
159
AF
Residue
Distance (Å)
LEU30
4.608
GLY32
3.709
LEU33
3.702
LEU34
3.965
TYR41
4.021
ALA44
4.075
ILE46
3.962
TYR50
2.708
TRP54
2.973
TYR58
3.881
ASP67
2.924
THR69
3.210
Residue
Distance (Å)
VAL70
4.086
CYS73
4.276
TRP82
3.736
TYR87
3.740
PHE95
3.923
ALA99
3.795
LEU104
4.027
THR109
3.825
LEU119
4.059
GLY120
3.630
ALA121
3.417
SER123
2.695
Ligand Name: 4-[3-(methylsulfonyl)phenoxy]-N-[(1S,3S,5S)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide Ligand Info
Structure Description LasR LBD T75V/Y93F/A127W:BB0126 PDB:6MWZ
Method X-ray diffraction Resolution 1.66 Å Mutation No [2]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPV
75
VSHCTQSVLP
85
IFWEPSIFQT
95
RKQHEFFEEA
105

SAAGLVYGLT
115
MPLHGARGEL
125
GWLSLSVEAE
135
NRAEANRFME
145
SVLPTLWMLK
155

DYALQSGAGL
165
AF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K5M or .K5M2 or .K5M3 or :3K5M;style chemicals stick;color identity;select .A:36 or .A:47 or .A:52 or .A:56 or .A:60 or .A:61 or .A:62 or .A:64 or .A:65 or .A:70 or .A:73 or .A:75 or .A:76 or .A:88 or .A:93 or .A:101 or .A:102 or .A:105 or .A:110 or .A:111 or .A:115 or .A:127 or .A:129; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
2.476
TYR47
3.372
ILE52
3.375
TYR56
2.854
TRP60
3.063
ARG61
2.092
GLU62
4.444
TYR64
2.637
ASP65
4.020
ALA70
3.804
ASP73
1.905
VAL75
3.388
Residue
Distance (Å)
VAL76
3.430
TRP88
2.648
PHE93
3.981
PHE101
3.004
PHE102
3.300
ALA105
3.092
LEU110
2.852
VAL111
4.739
THR115
4.095
TRP127
2.683
SER129
2.706
Ligand Name: 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide Ligand Info
Structure Description LasR LBD:BB0020 complex PDB:6MWH
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
FLELERSSGK
16
LEWSAILQKM
26
ASDLGFSKIL
36
FGLLPKDSQD
46
YENAFIVGNY
56

PAAWREHYDR
66
AGYARVDPTV
76
SHCTQSVLPI
86
FWEPSIYQTR
96
KQHEFFEEAS
106

AAGLVYGLTM
116
PLHGARGELG
126
ALSLSVEAEN
136
RAEANRFMES
146
VLPTLWMLKD
156

YALQSGAGLA
166
F
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K5D or .K5D2 or .K5D3 or :3K5D;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:56 or .A:60 or .A:64 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
4.401
GLY38
3.840
LEU39
3.742
LEU40
3.906
TYR47
3.816
ALA50
3.647
TYR56
3.223
TRP60
2.878
TYR64
4.194
ASP73
2.370
THR75
3.173
VAL76
3.632
Residue
Distance (Å)
CYS79
3.721
TRP88
3.401
TYR93
3.723
PHE101
3.534
ALA105
3.710
LEU110
3.463
THR115
4.101
LEU125
4.555
GLY126
3.922
ALA127
3.269
SER129
2.618
Ligand Name: 4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide Ligand Info
Structure Description LasR LBD:BB0126 complex PDB:6MWW
Method X-ray diffraction Resolution 2.76 Å Mutation No [2]
PDB Sequence
FLELERSSGK
16
LEWSAILQKM
26
ASDLGFSKIL
36
FGLLPKDSQD
46
YENAFIVGNY
56

PAAWREHYDR
66
AGYARVDPTV
76
SHCTQSVLPI
86
FWEPSIYQTR
96
KQHEFFEEAS
106

AAGLVYGLTM
116
PLHGARGELG
126
ALSLSVEAEN
136
RAEANRFMES
146
VLPTLWMLKD
156

YALQSGAGLA
166
FE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K5J or .K5J2 or .K5J3 or :3K5J;style chemicals stick;color identity;select .A:36 or .A:38 or .A:39 or .A:40 or .A:46 or .A:47 or .A:48 or .A:50 or .A:51 or .A:52 or .A:56 or .A:60 or .A:64 or .A:73 or .A:75 or .A:76 or .A:79 or .A:80 or .A:88 or .A:93 or .A:101 or .A:105 or .A:110 or .A:111 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
Residue
Distance (Å)
LEU36
3.664
GLY38
2.936
LEU39
3.061
LEU40
2.609
ASP46
4.755
TYR47
2.426
GLU48
4.201
ALA50
3.018
PHE51
4.485
ILE52
3.357
TYR56
2.553
TRP60
2.642
TYR64
3.057
ASP73
1.861
THR75
2.395
Residue
Distance (Å)
VAL76
3.300
CYS79
3.112
THR80
4.868
TRP88
2.928
TYR93
3.010
PHE101
3.035
ALA105
3.021
LEU110
3.045
VAL111
4.622
THR115
2.887
LEU125
2.890
GLY126
3.489
ALA127
2.829
SER129
2.643
Ligand Name: Selenomethionine Ligand Info
Structure Description Structure of the P. aeruginosa LasR ligand-binding domain bound to its autoinducer PDB:2UV0
Method X-ray diffraction Resolution 1.80 Å Mutation No [3]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
ASDLGFSKIL
36
FGLLPKDSQD
46
YENAFIVGNY
56

PAAWREHYDR
66
AGYARVDPTV
76
SHCTQSVLPI
86
FWEPSIYQTR
96
KQHEFFEEAS
106

AAGLVYGLTP
117
LHGARGELGA
127
LSLSVEAENR
137
AEANRFESVL
148
PTLWLKDYAL
159

QSGAGLAFE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .E:6 or .E:7 or .E:10 or .E:21 or .E:22 or .E:23 or .E:24 or .E:25 or .E:27 or .E:28 or .E:29 or .E:30 or .E:32 or .E:79 or .E:85 or .E:87 or .E:112 or .E:113 or .E:114 or .E:115 or .E:117 or .E:118 or .E:126 or .E:127 or .E:128 or .E:129 or .E:130 or .E:132 or .E:139 or .E:140 or .E:141 or .E:142 or .E:143 or .E:145 or .E:146 or .E:147 or .E:148 or .E:149 or .E:150 or .E:151 or .E:152 or .E:154 or .E:155 or .E:156 or .E:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY6
3.633
PHE7
4.296
LEU10
4.073
ALA21
4.982
ILE22
2.984
LEU23
3.358
GLN24
3.355
LYS25
1.331
ALA27
1.333
SER28
3.394
ASP29
3.467
LEU30
2.981
PHE32
3.917
CYS79
4.712
PRO85
3.540
PHE87
3.955
TYR112
4.671
GLY113
3.401
LEU114
3.743
THR115
1.325
PRO117
1.346
LEU118
3.563
GLY126
4.463
Residue
Distance (Å)
ALA127
3.552
LEU128
2.777
SER129
4.737
LEU130
4.377
VAL132
4.214
GLU139
4.970
ALA140
2.832
ASN141
3.330
ARG142
3.410
PHE143
1.332
GLU145
1.329
SER146
3.221
VAL147
3.286
LEU148
2.883
PRO149
3.302
THR150
3.346
LEU151
3.295
TRP152
1.326
LEU154
1.331
LYS155
3.300
ASP156
3.178
TYR157
3.137
Ligand Name: 2,4-Dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)phenyl 2-methylbenzoate Ligand Info
Structure Description LasR-TP3 complex PDB:3IX8
Method X-ray diffraction Resolution 1.80 Å Mutation No [4]
PDB Sequence
ALVDGFLELE
11
RSSGKLEWSA
21
ILQKMASDLG
31
FSKILFGLLP
41
KDSQDYENAF
51

IVGNYPAAWR
61
EHYDRAGYAR
71
VDPTVSHCTQ
81
SVLPIFWEPS
91
IYQTRKQHEF
101

FEEASAAGLV
111
YGLTMPLHGA
121
RGELGALSLS
131
VEAENRAEAN
141
RFMESVLPTL
151

WMLKDYALQS
161
GAGLAF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TX3 or .TX32 or .TX33 or :3TX3;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:65 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
Residue
Distance (Å)
LEU36
3.547
GLY38
3.648
LEU39
3.725
LEU40
4.075
TYR47
3.593
ALA50
3.575
ILE52
3.445
TYR56
2.879
TRP60
3.240
ARG61
4.007
TYR64
3.377
ASP65
4.788
ASP73
2.768
Residue
Distance (Å)
THR75
3.508
VAL76
3.839
CYS79
3.947
TRP88
3.436
TYR93
3.342
PHE101
3.582
ALA105
3.716
LEU110
3.751
THR115
3.877
LEU125
3.511
GLY126
3.417
ALA127
3.631
SER129
2.944
Ligand Name: 2,4-Dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate Ligand Info
Structure Description LasR-TP1 complex PDB:3IX4
Method X-ray diffraction Resolution 1.80 Å Mutation No [4]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPT
75
VSHCTQSVLP
85
IFWEPSIYQT
95
RKQHEFFEEA
105

SAAGLVYGLT
115
MPLHGARGEL
125
GALSLSVEAE
135
NRAEANRFME
145
SVLPTLWMLK
155

DYALQSGAGL
165
AFE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TX1 or .TX12 or .TX13 or :3TX1;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:65 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
3.368
GLY38
3.348
LEU39
3.428
LEU40
4.149
TYR47
3.459
ALA50
3.460
ILE52
4.025
TYR56
2.718
TRP60
3.067
ARG61
3.979
TYR64
3.400
ASP65
4.976
ASP73
2.702
Residue
Distance (Å)
THR75
3.605
VAL76
4.164
CYS79
3.840
TRP88
3.234
TYR93
3.204
PHE101
3.739
ALA105
3.744
LEU110
3.216
THR115
3.661
LEU125
3.679
GLY126
3.627
ALA127
3.586
SER129
3.155
Ligand Name: 4-Bromo-2-({[(2-Chlorophenyl)carbonyl]amino}methyl)-6-Methylphenyl 2,4-Dichlorobenzoate Ligand Info
Structure Description LasR-TP4 complex PDB:3JPU
Method X-ray diffraction Resolution 2.30 Å Mutation No [4]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPT
75
VSHCTQSVLP
85
IFWEPSIYQT
95
RKQHEFFEEA
105

SAAGLVYGLT
115
MPLHGARGEL
125
GALSLSVEAE
135
NRAEANRFME
145
SVLPTLWMLK
155

DYALQSGAGL
165
A
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TY4 or .TY42 or .TY43 or :3TY4;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:65 or .A:73 or .A:75 or .A:76 or .A:79 or .A:80 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
Residue
Distance (Å)
LEU36
3.480
GLY38
3.689
LEU39
3.737
LEU40
4.188
TYR47
3.707
ALA50
3.442
ILE52
3.515
TYR56
2.874
TRP60
3.236
ARG61
4.070
TYR64
3.370
ASP65
4.851
ASP73
2.799
THR75
3.606
Residue
Distance (Å)
VAL76
3.738
CYS79
3.686
THR80
4.597
TRP88
3.344
TYR93
3.615
PHE101
3.410
ALA105
3.684
LEU110
3.826
THR115
3.955
LEU125
2.879
GLY126
3.487
ALA127
3.442
SER129
3.109
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 14 PDB:6D6L
Method X-ray diffraction Resolution 1.63 Å Mutation No [5]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPT
75
VSHCTQSVLP
85
IFWEPSIYQT
95
RKQHEFFEEA
105

SAAGLVYGLT
115
MPLHGARGEL
125
GALSLSVEAE
135
NRAEANRFME
145
SVLPTLWMLK
155

DYALQSGAGL
165
AFEHP
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FY4 or .FY42 or .FY43 or :3FY4;style chemicals stick;color identity;select .A:36 or .A:38 or .A:40 or .A:47 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:65 or .A:73 or .A:75 or .A:76 or .A:79 or .A:80 or .A:88 or .A:101 or .A:102 or .A:105 or .A:110 or .A:115 or .A:125 or .A:126 or .A:127 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
3.588
GLY38
4.161
LEU40
4.422
TYR47
3.203
ILE52
3.812
TYR56
2.712
TRP60
2.892
ARG61
3.993
TYR64
3.414
ASP65
4.810
ASP73
2.724
THR75
3.682
VAL76
3.865
Residue
Distance (Å)
CYS79
3.972
THR80
4.380
TRP88
3.377
PHE101
3.706
PHE102
4.204
ALA105
4.020
LEU110
3.205
THR115
3.877
LEU125
3.583
GLY126
3.533
ALA127
3.280
SER129
3.381
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 17 PDB:6D6O
Method X-ray diffraction Resolution 1.65 Å Mutation No [5]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPT
75
VSHCTQSVLP
85
IFWEPSIYQT
95
RKQHEFFEEA
105

SAAGLVYGLT
115
MPLHGARGEL
125
GALSLSVEAE
135
NRAEANRFME
145
SVLPTLWMLK
155

DYALQSGAGL
165
AFEHP
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FX7 or .FX72 or .FX73 or :3FX7;style chemicals stick;color identity;select .A:36 or .A:37 or .A:38 or .A:39 or .A:40 or .A:47 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:65 or .A:73 or .A:75 or .A:76 or .A:79 or .A:80 or .A:88 or .A:101 or .A:102 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
Residue
Distance (Å)
LEU36
3.551
PHE37
4.965
GLY38
3.894
LEU39
4.655
LEU40
4.320
TYR47
3.491
ILE52
3.802
TYR56
2.679
TRP60
2.899
ARG61
3.983
TYR64
3.460
ASP65
4.802
ASP73
2.811
THR75
3.652
Residue
Distance (Å)
VAL76
3.780
CYS79
4.104
THR80
3.653
TRP88
3.406
PHE101
3.620
PHE102
4.141
ALA105
3.951
LEU110
3.076
THR115
3.889
LEU125
3.788
GLY126
3.627
ALA127
3.682
SER129
3.238
Ligand Name: N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 19 PDB:6D6P
Method X-ray diffraction Resolution 1.65 Å Mutation No [5]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPT
75
VSHCTQSVLP
85
IFWEPSIYQT
95
RKQHEFFEEA
105

SAAGLVYGLT
115
MPLHGARGEL
125
GALSLSVEAE
135
NRAEANRFME
145
SVLPTLWMLK
155

DYALQSGAGL
165
AFEHP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FY1 or .FY12 or .FY13 or :3FY1;style chemicals stick;color identity;select .A:36 or .A:47 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:73 or .A:75 or .A:76 or .A:79 or .A:88 or .A:101 or .A:102 or .A:105 or .A:110 or .A:115 or .A:127 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
3.514
TYR47
4.301
ILE52
4.112
TYR56
2.700
TRP60
2.924
ARG61
4.012
TYR64
3.398
ASP73
2.806
THR75
3.633
VAL76
3.548
Residue
Distance (Å)
CYS79
4.411
TRP88
3.298
PHE101
3.608
PHE102
3.936
ALA105
3.895
LEU110
3.094
THR115
3.998
ALA127
3.787
SER129
3.359
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-nitrobenzoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 11 PDB:6D6B
Method X-ray diffraction Resolution 1.70 Å Mutation No [5]
PDB Sequence
LVDGFLELER
12
SSGKLEWSAI
22
LQKMASDLGF
32
SKILFGLLPK
42
DSQDYENAFI
52

VGNYPAAWRE
62
HYDRAGYARV
72
DPTVSHCTQS
82
VLPIFWEPSI
92
YQTRKQHEFF
102

EEASAAGLVY
112
GLTMPLHGAR
122
GELGALSLSV
132
EAENRAEANR
142
FMESVLPTLW
152

MLKDYALQSG
162
AGLAFE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FXS or .FXS2 or .FXS3 or :3FXS;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:51 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:65 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
Residue
Distance (Å)
LEU36
3.196
GLY38
3.192
LEU39
2.963
LEU40
3.353
TYR47
3.467
ALA50
3.389
PHE51
4.938
ILE52
4.258
TYR56
2.784
TRP60
3.162
ARG61
3.979
TYR64
3.414
ASP65
4.879
ASP73
2.686
Residue
Distance (Å)
THR75
3.532
VAL76
3.801
CYS79
3.887
TRP88
3.276
TYR93
3.338
PHE101
3.825
ALA105
3.934
LEU110
3.022
THR115
3.852
LEU125
3.570
GLY126
3.545
ALA127
3.544
SER129
3.090
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-methoxybenzoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 16 PDB:6D6N
Method X-ray diffraction Resolution 1.81 Å Mutation No [5]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPT
75
VSHCTQSVLP
85
IFWEPTRKQH
99
EFFEEASAAG
109

LVYGLTMPLH
119
GARGELGALS
129
LSVEAENRAE
139
ANRFMESVLP
149
TLWMLKDYAL
159

QSGAGLAFEH
169
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FXJ or .FXJ2 or .FXJ3 or :3FXJ;style chemicals stick;color identity;select .A:36 or .A:38 or .A:39 or .A:40 or .A:47 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:65 or .A:73 or .A:75 or .A:76 or .A:79 or .A:80 or .A:88 or .A:101 or .A:102 or .A:105 or .A:110 or .A:115 or .A:125 or .A:126 or .A:127 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
3.583
GLY38
3.670
LEU39
4.465
LEU40
3.078
TYR47
3.661
ILE52
4.019
TYR56
2.682
TRP60
2.885
ARG61
3.984
TYR64
3.413
ASP65
4.559
ASP73
2.774
THR75
3.672
Residue
Distance (Å)
VAL76
3.868
CYS79
4.485
THR80
4.896
TRP88
3.357
PHE101
3.752
PHE102
4.086
ALA105
3.962
LEU110
3.181
THR115
3.955
LEU125
3.468
GLY126
3.552
ALA127
3.959
SER129
3.333
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 12 PDB:6D6C
Method X-ray diffraction Resolution 1.88 Å Mutation No [5]
PDB Sequence
LVDGFLELER
12
SSGKLEWSAI
22
LQKMASDLGF
32
SKILFGLLPK
42
DSQDYENAFI
52

VGNYPAAWRE
62
HYDRAGYARV
72
DPTVSHCTQS
82
VLPIFWEPSI
92
YQTRKQHEFF
102

EEASAAGLVY
112
GLTMPLHGAR
122
GELGALSLSV
132
EAENRAEANR
142
FMESVLPTLW
152

MLKDYALQSG
162
AGLAF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FYD or .FYD2 or .FYD3 or :3FYD;style chemicals stick;color identity;select .A:36 or .A:37 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:65 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
Residue
Distance (Å)
LEU36
3.025
PHE37
4.875
GLY38
3.377
LEU39
3.342
LEU40
3.643
TYR47
3.528
ALA50
3.655
ILE52
4.018
TYR56
2.741
TRP60
3.119
ARG61
3.958
TYR64
3.411
ASP65
4.826
ASP73
2.711
Residue
Distance (Å)
THR75
3.657
VAL76
4.102
CYS79
4.030
TRP88
3.252
TYR93
3.478
PHE101
3.968
ALA105
3.794
LEU110
3.032
THR115
3.664
LEU125
3.732
GLY126
3.601
ALA127
3.295
SER129
3.371
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 15 PDB:6D6M
Method X-ray diffraction Resolution 1.90 Å Mutation No [5]
PDB Sequence
GFLELERSSG
15
KLEWSAILQK
25
MASDLGFSKI
35
LFGLLPKDSQ
45
DYENAFIVGN
55

YPAAWREHYD
65
RAGYARVDPT
75
VSHCTQSVLP
85
IFWEPSIYQT
95
RKQHEFFEEA
105

SAAGLVYGLT
115
MPLHGARGEL
125
GALSLSVEAE
135
NRAEANRFME
145
SVLPTLWMLK
155

DYALQSGAGL
165
AFE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TX7 or .TX72 or .TX73 or :3TX7;style chemicals stick;color identity;select .A:36 or .A:38 or .A:40 or .A:47 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:65 or .A:73 or .A:75 or .A:76 or .A:79 or .A:80 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
3.571
GLY38
4.439
LEU40
4.344
TYR47
3.264
ILE52
3.977
TYR56
2.774
TRP60
2.935
ARG61
4.016
TYR64
3.403
ASP65
4.899
ASP73
2.862
THR75
3.683
VAL76
3.931
Residue
Distance (Å)
CYS79
4.004
THR80
4.356
TRP88
3.357
TYR93
3.636
PHE101
3.711
ALA105
3.984
LEU110
3.396
THR115
3.813
LEU125
3.599
GLY126
3.713
ALA127
3.332
SER129
3.369
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 10 PDB:6D6A
Method X-ray diffraction Resolution 1.90 Å Mutation No [5]
PDB Sequence
LVDGFLELER
12
SSGKLEWSAI
22
LQKMASDLGF
32
SKILFGLLPK
42
DSQDYENAFI
52

VGNYPAAWRE
62
HYDRAGYARV
72
DPTVSHCTQS
82
VLPIFWEPSI
92
YQTRKQHEFF
102

EEASAAGLVY
112
GLTMPLHGAR
122
GELGALSLSV
132
EAENRAEANR
142
FMESVLPTLW
152

MLKDYALQSG
162
AGLAFE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FXD or .FXD2 or .FXD3 or :3FXD;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: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
Residue
Distance (Å)
LEU36
3.319
GLY38
3.591
LEU39
4.392
LEU40
4.244
TYR47
3.437
ALA50
4.625
ILE52
3.957
TYR56
2.718
TRP60
3.043
ARG61
3.851
TYR64
3.410
ASP73
2.731
THR75
3.557
Residue
Distance (Å)
VAL76
3.710
CYS79
4.113
TRP88
3.330
TYR93
3.206
PHE101
3.838
ALA105
3.929
LEU110
3.038
THR115
3.780
LEU125
3.687
GLY126
3.457
ALA127
3.650
SER129
3.003
Ligand Name: 2,4-Dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate Ligand Info
Structure Description The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 13 PDB:6D6D
Method X-ray diffraction Resolution 1.70 Å Mutation No [5]
PDB Sequence
FLELERSSGK
16
LEWSAILQKM
26
ASDLGFSKIL
36
FGLLPKDSQD
46
YENAFIVGNY
56

PAAWREHYDR
66
AGYARVDPTV
76
SHCTQSVLPI
86
FWEPSIYQTR
96
KQHEFFEEAS
106

AAGLVYGLTM
116
PLHGARGELG
126
ALSLSVEAEN
136
RAEANRFMES
146
VLPTLWMLKD
156

YALQSGAGLA
166
FE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FY7 or .FY72 or .FY73 or :3FY7;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:51 or .A:52 or .A:56 or .A:60 or .A:61 or .A:64 or .A:65 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU36
3.222
GLY38
3.211
LEU39
3.301
LEU40
4.131
TYR47
3.469
ALA50
3.217
PHE51
4.846
ILE52
4.169
TYR56
2.720
TRP60
3.124
ARG61
4.074
TYR64
3.506
ASP65
4.964
ASP73
2.840
Residue
Distance (Å)
THR75
3.512
VAL76
4.128
CYS79
3.739
TRP88
3.306
TYR93
3.254
PHE101
3.738
ALA105
3.830
LEU110
2.982
THR115
3.796
LEU125
3.964
GLY126
3.598
ALA127
3.486
SER129
3.122
References  Top
REF 1 LasR-OC12 HSL complex
REF 2 An Autoinducer Analogue Reveals an Alternative Mode of Ligand Binding for the LasR Quorum-Sensing Receptor. ACS Chem Biol. 2019 Mar 15;14(3):378-389.
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 Molecular basis for the recognition of structurally distinct autoinducer mimics by the Pseudomonas aeruginosa LasR quorum-sensing signaling receptor. Chem Biol. 2009 Sep 25;16(9):961-70.
REF 5 Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR. Cell Chem Biol. 2018 Sep 20;25(9):1128-1139.e3.

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