Receptor
PDB id Resolution Class Description Source Keywords
2br6 1.7 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF QUORUM-QUENCHING N-ACYL HOMOSERINE LACTONE LACTONASE BACILLUS THURINGIENSIS QUORUM SENSING QUORUM-QUENCHING ENZYME ACYL-HSL LACTONASE ACYL-HOMOSERINE HYDROLASE
Ref.: THE MOLECULAR STRUCTURE AND CATALYTIC MECHANISM OF A QUORUM-QUENCHING N-ACYL-L-HOMOSERINE LACTONE HYDROLASE. PROC.NATL.ACAD.SCI.USA V. 102 17606 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1253;
A:1254;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
HSL A:1255;
 Valid;
 none;
 Ki = 1.1 mM
101.104 C4 H7 N O2 C1COC...
ZN A:1251;
A:1252;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BR6 1.7 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF QUORUM-QUENCHING N-ACYL HOMOSERINE LACTONE LACTONASE BACILLUS THURINGIENSIS QUORUM SENSING QUORUM-QUENCHING ENZYME ACYL-HSL LACTONASE ACYL-HOMOSERINE HYDROLASE
Ref.: THE MOLECULAR STRUCTURE AND CATALYTIC MECHANISM OF A QUORUM-QUENCHING N-ACYL-L-HOMOSERINE LACTONE HYDROLASE. PROC.NATL.ACAD.SCI.USA V. 102 17606 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3DHA - C6L C10 H19 N O4 CCCCCC(=O)....
2 2BR6 Ki = 1.1 mM HSL C4 H7 N O2 C1COC(=O)[....
3 3DHB - C6L C10 H19 N O4 CCCCCC(=O)....
4 4J5H - 1K4 C14 H27 N O4 CCCCCCCCCC....
5 3DHC - CYK C10 H19 N O3 S CCCCCC(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3DHA - C6L C10 H19 N O4 CCCCCC(=O)....
2 2BR6 Ki = 1.1 mM HSL C4 H7 N O2 C1COC(=O)[....
3 3DHB - C6L C10 H19 N O4 CCCCCC(=O)....
4 4J5H - 1K4 C14 H27 N O4 CCCCCCCCCC....
5 3DHC - CYK C10 H19 N O3 S CCCCCC(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3DHA - C6L C10 H19 N O4 CCCCCC(=O)....
2 2BR6 Ki = 1.1 mM HSL C4 H7 N O2 C1COC(=O)[....
3 3DHB - C6L C10 H19 N O4 CCCCCC(=O)....
4 4J5H - 1K4 C14 H27 N O4 CCCCCCCCCC....
5 3DHC - CYK C10 H19 N O3 S CCCCCC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HSL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HSL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HSL; Similar ligands found: 449
No: Ligand Similarity coefficient
1 MB3 1.0000
2 KSW 1.0000
3 DMI 0.9988
4 DTI 0.9970
5 MMZ 0.9956
6 4AX 0.9852
7 92Z 0.9835
8 CAQ 0.9821
9 8LG 0.9814
10 9PO 0.9803
11 IPH 0.9803
12 HVK 0.9802
13 2AP 0.9802
14 HRZ 0.9793
15 LGA 0.9792
16 3AP 0.9774
17 1AN 0.9770
18 FP2 0.9766
19 MBN 0.9764
20 280 0.9760
21 76X 0.9758
22 7EX 0.9756
23 2AF 0.9753
24 93Q 0.9746
25 938 0.9746
26 L89 0.9743
27 JZ0 0.9731
28 4AP 0.9728
29 DXX 0.9726
30 PYR 0.9723
31 L60 0.9719
32 4XX 0.9717
33 HYN 0.9714
34 OXE 0.9710
35 WOT 0.9700
36 OXL 0.9694
37 4DX 0.9688
38 2CH 0.9686
39 BAQ 0.9685
40 A2Q 0.9684
41 3ZQ 0.9680
42 OXM 0.9678
43 CYH 0.9677
44 BEW 0.9677
45 AMT 0.9670
46 HTS 0.9648
47 2IM 0.9647
48 285 0.9642
49 3TR 0.9642
50 93B 0.9637
51 40O 0.9635
52 GXE 0.9632
53 BNZ 0.9628
54 P1R 0.9622
55 0PY 0.9620
56 LAC 0.9616
57 8CL 0.9615
58 H3M 0.9613
59 B20 0.9612
60 24T 0.9612
61 OXD 0.9609
62 YAN 0.9604
63 3MT 0.9604
64 HOW 0.9597
65 6X8 0.9594
66 PHZ 0.9594
67 MR3 0.9592
68 TTO 0.9592
69 GOL 0.9591
70 2AI 0.9589
71 5MP 0.9576
72 HAI 0.9575
73 XIX 0.9573
74 V1L 0.9569
75 CXL 0.9569
76 2OP 0.9564
77 2MZ 0.9558
78 26D 0.9553
79 1MZ 0.9552
80 HHN 0.9551
81 URA 0.9551
82 CEJ 0.9543
83 CYT 0.9537
84 DUC 0.9531
85 DGY 0.9529
86 1CB 0.9521
87 4MZ 0.9516
88 2KT 0.9515
89 MZY 0.9511
90 GBL 0.9510
91 ALA 0.9508
92 NAK 0.9501
93 5KX 0.9496
94 278 0.9490
95 HPY 0.9488
96 LG3 0.9483
97 RCO 0.9480
98 DAL 0.9476
99 HGY 0.9476
100 TMZ 0.9475
101 DSN 0.9472
102 1AC 0.9469
103 8GF 0.9468
104 CRS 0.9462
105 JZ6 0.9462
106 6SP 0.9458
107 TMT 0.9455
108 PYM 0.9452
109 NIS 0.9448
110 3ZS 0.9448
111 HUI 0.9447
112 HIU 0.9446
113 ATQ 0.9443
114 25T 0.9443
115 HGW 0.9440
116 LG5 0.9439
117 PIH 0.9438
118 KG7 0.9437
119 3PY 0.9431
120 SER 0.9422
121 HGQ 0.9413
122 BVF 0.9407
123 BUO 0.9407
124 IDH 0.9398
125 CIG 0.9397
126 3CH 0.9397
127 ALQ 0.9395
128 3GR 0.9395
129 2RA 0.9387
130 HEW 0.9375
131 03W 0.9371
132 ES3 0.9370
133 5Y9 0.9351
134 BYZ 0.9348
135 E60 0.9346
136 DBB 0.9344
137 HBS 0.9338
138 ECE 0.9332
139 TF4 0.9331
140 GXV 0.9329
141 A3B 0.9328
142 HHQ 0.9325
143 SMB 0.9308
144 3MC 0.9306
145 B3R 0.9299
146 CYS 0.9294
147 R8A 0.9294
148 NEQ 0.9292
149 RP7 0.9289
150 HBR 0.9286
151 284 0.9286
152 JZ3 0.9283
153 6UA 0.9280
154 RSF 0.9279
155 4H2 0.9278
156 ICC 0.9274
157 M3T 0.9272
158 1XX 0.9269
159 SYN 0.9267
160 AX2 0.9264
161 MBD 0.9253
162 3FA 0.9253
163 PYG 0.9252
164 2DR 0.9249
165 MZ0 0.9245
166 URF 0.9237
167 3AY 0.9232
168 FFP 0.9228
169 GOA 0.9226
170 GMN 0.9226
171 2MY 0.9220
172 5ZE 0.9219
173 PYZ 0.9218
174 MRY 0.9214
175 WBU 0.9212
176 WDL 0.9209
177 2C9 0.9208
178 NK 0.9205
179 NVI 0.9205
180 HQE 0.9202
181 DCY 0.9199
182 3CE 0.9196
183 6MH 0.9196
184 FLM 0.9196
185 39J 0.9196
186 1MC 0.9188
187 LG4 0.9188
188 282 0.9187
189 13X 0.9187
190 PCR 0.9184
191 1DH 0.9182
192 ABA 0.9181
193 FAH 0.9181
194 192 0.9179
195 LER 0.9172
196 25R 0.9172
197 286 0.9171
198 ICP 0.9169
199 DA1 0.9168
200 A1U 0.9164
201 C2N 0.9164
202 FPN 0.9162
203 2CM 0.9161
204 QOS 0.9155
205 PLQ 0.9154
206 4HS 0.9153
207 2ZX 0.9146
208 THR 0.9146
209 DCD 0.9144
210 1AB 0.9137
211 BR9 0.9136
212 5AN 0.9135
213 27Y 0.9134
214 MCT 0.9133
215 R2B 0.9132
216 1MR 0.9130
217 2HA 0.9129
218 YHO 0.9126
219 2AC 0.9125
220 J1Z 0.9123
221 JZ2 0.9122
222 APY 0.9122
223 ERH 0.9120
224 DUB 0.9119
225 23W 0.9117
226 4CH 0.9115
227 4JN 0.9114
228 BVG 0.9113
229 TDR 0.9108
230 XYD 0.9107
231 4CL 0.9106
232 4JJ 0.9106
233 TAY 0.9105
234 BR8 0.9105
235 MEU 0.9104
236 FPI 0.9099
237 HLT 0.9098
238 NBE 0.9098
239 JZ1 0.9093
240 BML 0.9092
241 0TR 0.9090
242 PYF 0.9085
243 MAK 0.9084
244 ABN 0.9080
245 HBX 0.9078
246 9CL 0.9078
247 5UC 0.9077
248 MZG 0.9075
249 MWJ 0.9074
250 PXY 0.9073
251 MLA 0.9073
252 3MH 0.9070
253 MWM 0.9070
254 NIE 0.9069
255 4ZE 0.9068
256 4JO 0.9066
257 MLI 0.9065
258 LDU 0.9063
259 XBZ 0.9062
260 7CZ 0.9062
261 2MP 0.9058
262 9TY 0.9057
263 GLY 0.9054
264 HSE 0.9052
265 0R0 0.9052
266 34A 0.9051
267 VAL 0.9047
268 4HO 0.9047
269 IOL 0.9046
270 BVC 0.9046
271 NCM 0.9041
272 TH0 0.9041
273 PYJ 0.9041
274 PRI 0.9035
275 F50 0.9034
276 AKB 0.9033
277 GLV 0.9030
278 3OH 0.9029
279 ALO 0.9026
280 GBD 0.9026
281 NHY 0.9022
282 4JU 0.9022
283 2MH 0.9022
284 KIV 0.9020
285 FW5 0.9018
286 HAE 0.9017
287 Y8I 0.9016
288 5JC 0.9014
289 TM7 0.9013
290 IMD 0.9013
291 43M 0.9012
292 HT4 0.9012
293 PZO 0.9009
294 BUQ 0.9009
295 ALF 0.9008
296 AMC 0.9006
297 HUH 0.9002
298 DAB 0.9000
299 PY7 0.8999
300 47J 0.8996
301 HY3 0.8996
302 5MH 0.8995
303 AOA 0.8995
304 IMR 0.8995
305 2EZ 0.8993
306 6HQ 0.8992
307 DMG 0.8992
308 AKR 0.8990
309 TSZ 0.8990
310 PPI 0.8989
311 94N 0.8988
312 61G 0.8987
313 IUR 0.8987
314 FPY 0.8987
315 B24 0.8983
316 TRI 0.8980
317 HVQ 0.8980
318 0CT 0.8978
319 AGU 0.8976
320 PPF 0.8965
321 2YU 0.8964
322 R1X 0.8963
323 BU4 0.8963
324 GVH 0.8960
325 5AC 0.8958
326 F3V 0.8951
327 HVB 0.8948
328 MMU 0.8946
329 OXQ 0.8945
330 C5J 0.8943
331 R3W 0.8941
332 XYS 0.8940
333 TCZ 0.8940
334 60P 0.8938
335 BAL 0.8935
336 D2P 0.8916
337 TLD 0.8915
338 MLT 0.8913
339 BUA 0.8913
340 BZF 0.8909
341 BZI 0.8906
342 ARB 0.8905
343 1PT 0.8900
344 NMU 0.8899
345 TM4 0.8896
346 0R1 0.8892
347 ARA 0.8891
348 ASP 0.8891
349 GAG 0.8886
350 2XX 0.8883
351 XYP 0.8880
352 AZF 0.8876
353 DEN 0.8873
354 ABE 0.8871
355 IDM 0.8869
356 51F 0.8867
357 IND 0.8866
358 MGX 0.8863
359 ADE 0.8856
360 RIB 0.8856
361 M2H 0.8851
362 PAV 0.8845
363 LZ1 0.8845
364 CIZ 0.8842
365 EDG 0.8838
366 MPI 0.8832
367 TFB 0.8829
368 HCS 0.8822
369 YTB 0.8822
370 BAE 0.8819
371 O7U 0.8817
372 9X7 0.8814
373 JZ9 0.8813
374 CHT 0.8803
375 ETF 0.8790
376 7HP 0.8790
377 9DA 0.8790
378 OXZ 0.8788
379 9HX 0.8784
380 FLA 0.8778
381 OHG 0.8776
382 RIP 0.8775
383 PRO 0.8771
384 HPA 0.8767
385 2A1 0.8759
386 LXC 0.8756
387 0MK 0.8756
388 3Z7 0.8752
389 IFM 0.8748
390 J3K 0.8744
391 F81 0.8744
392 JIF 0.8743
393 3XX 0.8741
394 DFU 0.8739
395 ICN 0.8737
396 32O 0.8736
397 AAE 0.8728
398 AHR 0.8728
399 ATO 0.8721
400 ITN 0.8717
401 KYD 0.8715
402 DTT 0.8711
403 BTE 0.8710
404 SEJ 0.8710
405 H76 0.8706
406 DFB 0.8692
407 FUC 0.8686
408 2HE 0.8680
409 SAL 0.8680
410 C2A 0.8677
411 FPK 0.8673
412 FUF 0.8672
413 260 0.8671
414 64K 0.8670
415 IP0 0.8665
416 DTU 0.8660
417 PBE 0.8659
418 CP 0.8656
419 FYU 0.8655
420 LMR 0.8655
421 BDR 0.8654
422 HV2 0.8652
423 2A3 0.8644
424 2PC 0.8640
425 VNJ 0.8638
426 FOA 0.8637
427 FUB 0.8637
428 FUL 0.8635
429 3U4 0.8631
430 TZZ 0.8628
431 PAF 0.8622
432 TAR 0.8621
433 TZE 0.8619
434 BE2 0.8615
435 T6C 0.8601
436 ES6 0.8599
437 ZZ3 0.8596
438 KPL 0.8588
439 PAE 0.8581
440 1DU 0.8578
441 7MH 0.8576
442 ZZT 0.8574
443 HMH 0.8568
444 HSW 0.8565
445 PYC 0.8547
446 TLA 0.8534
447 P2D 0.8532
448 AUD 0.8518
449 BEN 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BR6; Ligand: HSL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2br6.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback