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Receptor
PDB id Resolution Class Description Source Keywords
4NG2 2.41 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF LASR LBD-QSLA COMPLEX FROM PSEUDOMONAS PSEUDOMONAS AERUGINOSA QUORUM SENSING ANTIACTIVATOR TRANSCRIPTION REGULATOR
Ref.: QSIA DISRUPTS LASR DIMERIZATION IN ANTIACTIVATION O BACTERIAL QUORUM SENSING PROC.NATL.ACAD.SCI.USA V. 110 20765 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OHN B:201;
A:201;
D:201;
C:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
297.39 C16 H27 N O4 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NG2 2.41 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF LASR LBD-QSLA COMPLEX FROM PSEUDOMONAS PSEUDOMONAS AERUGINOSA QUORUM SENSING ANTIACTIVATOR TRANSCRIPTION REGULATOR
Ref.: QSIA DISRUPTS LASR DIMERIZATION IN ANTIACTIVATION O BACTERIAL QUORUM SENSING PROC.NATL.ACAD.SCI.USA V. 110 20765 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4NG2 - OHN C16 H27 N O4 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4NG2 - OHN C16 H27 N O4 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4NG2 - OHN C16 H27 N O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OHN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 3M5 1 1
2 OHN 1 1
3 HTF 0.672727 0.913043
4 EWM 0.672727 0.913043
5 HL0 0.672727 0.913043
6 HL6 0.589286 0.891304
7 HL4 0.527273 0.826087
8 HT5 0.424242 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found with APoc: 232
This union binding pocket(no: 1) in the query (biounit: 4ng2.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZO7 K6H None
2 1MID LAP None
3 1C1L GAL BGC None
4 3ZW2 NAG GAL FUC None
5 3ZW0 FUC None
6 4CQK PIO None
7 2Z77 HE7 1.43885
8 6GNO XDI 1.48148
9 1KGI T4A 1.5748
10 4K55 H6P 1.6129
11 4XMF HSM 1.63043
12 3KFF XBT 1.63043
13 3KFF ZBT 1.63043
14 3OYW TDG 1.76991
15 6FOF LAT 2.17391
16 1JA9 PYQ 2.17391
17 3Q8U ADP 2.54777
18 1Y7P RIP 2.71739
19 2VDF OCT 3.26087
20 2W8Q SIN 3.26087
21 4KBA 1QM 3.26087
22 2GTF P1R 3.33333
23 1OW4 2AN 3.53982
24 3MTX PGT 3.53982
25 4R29 SAM 3.53982
26 5H9P TD2 3.79747
27 2VAR AMP 3.80435
28 4RFR RHN 3.80435
29 1DL2 NAG 3.80435
30 6F9G PUT 3.80435
31 3QRC SCR 3.82166
32 2Z6D FMN 3.84615
33 4Y24 TD2 3.8961
34 5IXG OTP 4.14201
35 4XTX 590 4.34783
36 5GLT BGC GAL NAG GAL 4.42478
37 4D4U FUC GAL NAG 4.42478
38 6FA4 D1W 4.42478
39 5NFB 8VT 4.42478
40 4FFG 0U8 4.42478
41 2CHT TSA 4.42478
42 1C3X 8IG 4.42478
43 4D52 GXL 4.42478
44 3I7S PYR 4.42478
45 1O5Q PYR 4.42478
46 4BI7 PGA 4.42478
47 2NNQ T4B 4.58015
48 5OCG 9R5 4.7619
49 2AG4 OLA 4.87805
50 2AG4 LP3 4.87805
51 5YJS SAL 4.8913
52 5W10 CMP 4.8913
53 3JU6 ANP 5.30973
54 3IHB GLU 5.30973
55 1A05 IPM 5.30973
56 1ZGS XMM 5.30973
57 5L2R MLA 5.30973
58 4OCT AKG 5.30973
59 4RT1 C2E 5.35714
60 4ZTD ALA GLY ALA GLY ALA 5.43478
61 5LWY OLB 5.88235
62 4MOB ADP 5.97826
63 2HI4 BHF 5.97826
64 1F52 ADP 5.97826
65 2IF8 ADP 5.97826
66 3ZXE PGZ 6.01504
67 4WUJ FMN 6.12245
68 3HCH RSM 6.16438
69 2QL9 CIT 6.18557
70 3DZ6 PUT 6.19469
71 1I7M PUT 6.19469
72 2CYB TYR 6.19469
73 1H3F TYE 6.19469
74 3VV1 GAL FUC 6.19469
75 2GJP MAL 6.19469
76 2RDE C2E 6.19469
77 4TW7 37K 6.19469
78 5EJL C2E 6.19469
79 1ZNY GDP 6.19469
80 2G36 TRP 6.19469
81 2Y6Q I7T 6.19469
82 4WVW SLT 6.25
83 3QUG GIX 6.34921
84 3ZJX BOG 6.52174
85 5TV6 PML 6.52174
86 3W9R A8S 6.52174
87 2WKQ FMN 6.52174
88 4FE2 ADP 6.52174
89 2BS5 BGC GAL FUC 6.66667
90 2Z6C FMN 6.97674
91 1Y42 TYR 7.06522
92 4WOE ADP 7.07965
93 3B6O TMP 7.07965
94 6AZQ C5J 7.07965
95 1VRP ADP 7.07965
96 5X2N ALA 7.07965
97 1VBH PEP 7.07965
98 2Y2B AH0 7.07965
99 3B12 FAH 7.07965
100 3GL0 HXX 7.07965
101 3KYF 5GP 5GP 7.35931
102 3CBC DBS 7.6087
103 5G6U TRP 7.6087
104 2PYW SR1 7.6087
105 1ZY5 ANP 7.6087
106 2FYF PLP 7.6087
107 1QPR PHT 7.6087
108 1QKQ MAN 7.74648
109 3ZUY TCH 7.9646
110 3BRN SRO 7.9646
111 1QY1 PRZ 7.9646
112 3HPY MCT 7.9646
113 3NZ1 3NY 7.9646
114 5J75 6GQ 7.9646
115 4CSD MFU 7.9646
116 3SAO DBH 8.125
117 1IS3 LAT 8.14815
118 1LSH PLD 8.15217
119 5D9G GLU ASN LEU TYR PHE GLN 8.15217
120 2D6M LBT 8.1761
121 3L5R 47X 8.19672
122 1YKD CMP 8.69565
123 4A91 GLU 8.69565
124 5JBX MLI 8.69565
125 1D8C GLV 8.84956
126 1OIJ AKG 8.84956
127 1P7T PYR 8.84956
128 3QSB 743 8.84956
129 2HJ4 PNZ 8.84956
130 1U1J MET 8.84956
131 4B9E FAH 8.9701
132 2X32 OTP 9.23913
133 2X34 UQ8 9.23913
134 2UXR ICT 9.23913
135 1F5F DHT 9.73451
136 5U98 1KX 9.73451
137 3WV6 GAL BGC 9.73451
138 2GJ5 VD3 9.73451
139 4GLW NMN 9.73451
140 2CM4 RCL 9.73451
141 2OJW ADP 9.73451
142 1KDK DHT 9.73451
143 3CQO FUC 9.73451
144 3KYG 5GP 5GP 9.73451
145 2YY7 NAD 9.73451
146 1U6R ADP 9.78261
147 1SDW IYT 9.78261
148 1S9D AFB 9.78261
149 2XMY CDK 9.78261
150 2W9S TOP 9.93789
151 4D1J DGJ 10.3261
152 5Y4R C2E 10.3448
153 5KEW 6SB 10.4167
154 5XLY C2E 10.5263
155 6GW4 CHO 10.6195
156 2CYC TYR 10.6195
157 4IAW LIZ 10.6195
158 5XEG AKG 10.6195
159 4JN6 OXL 10.6195
160 5JJU AMP 10.6195
161 5GZK BGC BGC BGC 10.6195
162 5KBE IPH 10.6195
163 5TI9 NFK 10.8696
164 1F9V ADP 11.2392
165 4TS1 TYR 11.413
166 1VHW ADN 11.413
167 4OYA 1VE 11.413
168 5NLD LBT 11.5044
169 2YKL NLD 11.5044
170 4IRX INS 11.5044
171 2JDR L20 11.5044
172 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 11.5044
173 2NU8 COA 11.5044
174 5G48 1FL 11.9565
175 5T8U LPA 11.9565
176 5HWV MBN 12.3077
177 2J3M PRI 12.3894
178 6E1Q CFA 12.3894
179 3VSV XYP 12.3894
180 3M3E GAL A2G NPO 12.3894
181 5H2U 1N1 12.3894
182 6F4T OGA 12.3894
183 3G08 FEE 12.3894
184 5O9W AKG 12.3894
185 2Z3U CRR 12.5
186 5H9Y BGC BGC BGC BGC 13.0435
187 4RF7 ARG 13.2743
188 2VL1 GLY GLY 13.2743
189 3H0L ADP 13.587
190 1MLD CIT 13.587
191 2X24 X24 13.587
192 4BTV RB3 14.1304
193 1Q11 TYE 14.1593
194 1OS7 AKG 14.1593
195 2PNC CLU 14.1593
196 1A78 TDG 14.1791
197 1RYD GLC 14.6739
198 5EFW FMN 15
199 4RYV ZEA 15.0442
200 5CKW ANP 15.0442
201 4UBT 3G6 15.0442
202 4YVN EBS 15.9292
203 5VRH OLB 15.9292
204 5U83 ZN8 15.9292
205 6DZN AE3 16.8142
206 3OJI PYV 16.8142
207 1KI6 AHU 16.8142
208 1OPB RET 16.8142
209 5KJW 53C 16.8478
210 4Z3E GAL NGA GLA BGC GAL 17.6991
211 5FPE 3TR 17.9348
212 5FPN KYD 17.9348
213 6EWZ APC 18.5841
214 1IT7 GUN 18.5841
215 4H2X G5A 18.5841
216 5J32 IPM 19.469
217 2QHV OC9 19.469
218 1NW4 IMH 19.469
219 2QHS OCA 19.469
220 1FX8 BOG 19.469
221 5Y02 MXN 20.5607
222 4URX FK1 20.6522
223 4YRI 4JH 21.2389
224 2J5B TYE 23.8938
225 5L6G XYP 23.8938
226 3JQ3 ADP 23.913
227 4DXD 9PC 24.7788
228 6F7X MFU 25.5556
229 1NVM OXL 26.6304
230 5A0U CHT 27.4336
231 6GMR F4K 28.2209
232 6CFC BLG 28.8043
Pocket No.: 2; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found with APoc: 67
This union binding pocket(no: 2) in the query (biounit: 4ng2.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5EZU MYR None
2 3NNT DQA 0.543478
3 1O6B ADP 2.36686
4 3W68 4PT 3.26087
5 3EM0 CHD 3.62319
6 2HK9 SKM 4.34783
7 5KTI TRE 6X6 4.42478
8 5JP0 BGC 4.42478
9 4D4U FUC GAL 4.42478
10 2YMZ LAT 4.61538
11 5H4S RAM 4.8913
12 5AHS SIN 4.8913
13 2IUW AKG 4.8913
14 4L80 OXL 5.30973
15 3ZPG 5GP 6.19469
16 1I1Q TRP 6.19469
17 2HK1 FUD 6.19469
18 5TPU TYD 7.06522
19 3LVW GSH 7.07965
20 6GH9 MIX 7.9646
21 5DEY 59T 7.9646
22 2GPT SKM 8.15217
23 4DE3 DN8 8.69565
24 3B6R ADP 8.69565
25 4MLM TLA 8.69565
26 1PVN MZP 8.69565
27 1OIK AKG 8.84956
28 3MI3 LYS 8.84956
29 5C9J DAO 8.84956
30 3WMX NAD 8.84956
31 5F6U 5VK 8.84956
32 3A16 PXO 8.84956
33 4PBG BGP 8.84956
34 5FUI APY 9.73451
35 5HV7 RBL 9.73451
36 4AZC NGW 9.73451
37 1RZU ADP 9.73451
38 4IPN 1FT 10.3261
39 1PCA CIT 10.6195
40 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 10.6195
41 3O0W MAN MAN MAN GLC 10.6195
42 1U29 I3P 10.8527
43 3KVY URA 10.8696
44 1TW4 CHD 11.5044
45 5UC9 MYR 11.5044
46 5E9G GLV 11.5044
47 4Y9T PA1 12.3894
48 4D06 X8W 15.0442
49 5Z75 NAD 15.0442
50 1WEI ADE 15.0442
51 5EW9 5VC 15.0442
52 4IGH ORO 15.0442
53 4IGH 1EA 15.0442
54 4IGH FMN 15.0442
55 1GT4 UNA 15.9292
56 3KV5 OGA 15.9292
57 3ETG GWD 16.8142
58 3CL7 HYN 16.8142
59 1Y2F WAI 16.8142
60 4XIZ LPP 17.1429
61 3QUZ QUV 17.6991
62 6F1J EDG 18.4783
63 5IXB LGA 18.5185
64 4S00 AKR 18.5841
65 1DZK PRZ 22.9299
66 4MBY BGC SIA GAL 25.6637
67 5LRT ADP 28.3186
Pocket No.: 3; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 4ng2.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWT PYR None
2 3ZW2 GAL FUC None
3 4D52 GIV 4.42478
4 5EO8 TFU 4.42478
5 1Z03 OCH 4.42478
6 4W6Z ETF 4.8913
7 4MP8 MLI 6.19469
8 4MP8 NAD 6.19469
9 5XWV 8H6 6.19469
10 3FIU POP 6.52174
11 3RWP ABQ 7.06522
12 5LVP ATP 7.06522
13 2PVF ACP 8.84956
14 4QYN RTL 8.84956
15 2WSB NAD 9.73451
16 1KQW RTL 9.73451
17 5CX6 CDP 10.8696
18 5LGA 6VH 10.8696
19 1ULE GLA GAL NAG 11.3333
20 2A1L PCW 11.5044
21 4AIA ADK 12.234
22 5TPV TYD 13.0435
23 4BVA T3 13.2743
24 5TVM PUT 14.1176
25 3WG3 A2G GAL NAG FUC 14.1593
26 5VNF VAL THR SER VAL VAL 15.0442
27 1OFZ FUL 16.8478
28 1OFZ FUC 16.8478
29 4YGF AZM 19.0217
30 2VFT SOR 19.469
Pocket No.: 4; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found with APoc: 33
This union binding pocket(no: 4) in the query (biounit: 4ng2.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4JGP PYR 2.17391
2 3EUF BAU 2.71739
3 5TG5 JW8 3.80435
4 1DTL BEP 4.34783
5 1X8X TYR 4.34783
6 3UDZ ADP 4.34783
7 4ZJS 4P0 4.42478
8 3ZGJ RMN 4.42478
9 3AIH BMA MAN MAN 4.83871
10 5A1S FLC 5.30973
11 4M7F BM3 5.30973
12 2B4B B33 5.84795
13 5H9Q TD2 5.97826
14 4OR7 25U 6.19469
15 4G8R 96P 6.19469
16 1A27 EST 6.19469
17 5LHT TIH 6.80272
18 5ODT ADP 7.07965
19 2D4V FLC 7.6087
20 1SZO CAX 7.9646
21 5HC0 NPO 7.9646
22 4EXO PYR 8.21918
23 4YSX E23 9.78261
24 1XKD ICT 10.6195
25 4OB6 S2T 10.6195
26 2J3M ATP 12.3894
27 5OD2 GLC 13.2743
28 4JYM KKN 14.6739
29 3A8H TAY 16.8142
30 4N2R AHR 16.8478
31 4LRJ ANP 19.0217
32 4WVO 3UZ 19.469
33 1RV1 IMZ 21.1765
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