Receptor
PDB id Resolution Class Description Source Keywords
4WKT 1.78 Å EC: 3.5.1.97 N-ALKYLBORONIC ACID INHIBITORS REVEAL DETERMINANTS OF LIGAND SPECIFICITY IN THE QUORUM-QUENCHING AND SIDEROPHORE BIOSYNTE NZYME PVDQ PSEUDOMONAS AERUGINOSA N-ALKYLBORONIC ACID INHIBITORS OF PVDQ HYDROLASE-HYDROLASE COMPLEX
Ref.: N-ALKYLBORONIC ACID INHIBITORS REVEAL DETERMINANTS SPECIFICITY IN THE QUORUM-QUENCHING AND SIDEROPHORE BIOSYNTHETIC ENZYME PVDQ. BIOCHEMISTRY V. 53 6679 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL C:806;
C:810;
C:811;
A:202;
C:804;
C:809;
A:206;
C:813;
A:203;
A:205;
C:807;
A:204;
C:812;
C:805;
C:808;
A:201;
C:802;
C:803;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BUB C:801;
Valid;
none;
Ki = 0.00055 M
101.94 C4 H11 B O2 B(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K2G 2.3 Å EC: 3.5.1.97 STRUCTURE OF PSEUDOMONAS AERUGINOSA PVDQ BOUND TO BRD-A33442 PSEUDOMONAS AERUGINOSA AMIDOHYDROLASE BACTERIAL PROTEIN CATALYTIC DOMAIN HIGH-THSCREENING ASSAYS MOLECULAR SEQUENCE DATA OLIGOPEPTIDES SMOLECULE LIBRARIES STRUCTURE-ACTIVITY RELATIONSHIP HYDROLHYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION OF INHIBITORS OF PVDQ, AN ENZYME INV THE SYNTHESIS OF THE SIDEROPHORE PYOVERDINE. ACS CHEM.BIOL. V. 9 1536 2014
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKT Ki = 0.00055 M BUB C4 H11 B O2 B(CCCC)(O)....
2 4K2F ic50 = 0.04 uM A08 C13 H8 Cl2 N2 c1cc(nc(c1....
3 3SRC ic50 = 130 uM 28N C9 H5 Br N2 O3 c1cc2c(cc1....
4 2WYD - DAO C12 H24 O2 CCCCCCCCCC....
5 3SRB ic50 = 65 uM 28S C11 H10 Br N3 C=CCNc1c2c....
6 2WYC - 3LA C12 H22 O3 CCCCCCCCCC....
7 4K2G ic50 = 0.02 uM 1OQ C14 H8 F4 N2 c1cc(nc(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKT Ki = 0.00055 M BUB C4 H11 B O2 B(CCCC)(O)....
2 4K2F ic50 = 0.04 uM A08 C13 H8 Cl2 N2 c1cc(nc(c1....
3 3SRC ic50 = 130 uM 28N C9 H5 Br N2 O3 c1cc2c(cc1....
4 2WYD - DAO C12 H24 O2 CCCCCCCCCC....
5 3SRB ic50 = 65 uM 28S C11 H10 Br N3 C=CCNc1c2c....
6 2WYC - 3LA C12 H22 O3 CCCCCCCCCC....
7 4K2G ic50 = 0.02 uM 1OQ C14 H8 F4 N2 c1cc(nc(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKT Ki = 0.00055 M BUB C4 H11 B O2 B(CCCC)(O)....
2 4K2F ic50 = 0.04 uM A08 C13 H8 Cl2 N2 c1cc(nc(c1....
3 3SRC ic50 = 130 uM 28N C9 H5 Br N2 O3 c1cc2c(cc1....
4 2WYD - DAO C12 H24 O2 CCCCCCCCCC....
5 3SRB ic50 = 65 uM 28S C11 H10 Br N3 C=CCNc1c2c....
6 2WYC - 3LA C12 H22 O3 CCCCCCCCCC....
7 4K2G ic50 = 0.02 uM 1OQ C14 H8 F4 N2 c1cc(nc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BUB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BUB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BUB; Similar ligands found: 383
No: Ligand Similarity coefficient
1 BUA 1.0000
2 BAL 1.0000
3 ITU 0.9965
4 BMD 0.9965
5 BU4 0.9898
6 DSS 0.9892
7 SAR 0.9858
8 ABU 0.9846
9 BUQ 0.9845
10 PUT 0.9821
11 PE9 0.9807
12 EGD 0.9805
13 SLP 0.9794
14 SSN 0.9745
15 A8C 0.9687
16 LEA 0.9685
17 AOA 0.9678
18 BXO 0.9671
19 ETX 0.9669
20 MTG 0.9665
21 MTD 0.9656
22 XAP 0.9650
23 MSF 0.9636
24 R3W 0.9604
25 3OH 0.9601
26 SIN 0.9589
27 DBB 0.9586
28 A3B 0.9586
29 MLI 0.9581
30 3SS 0.9578
31 03W 0.9563
32 DGY 0.9563
33 3BB 0.9562
34 SMB 0.9550
35 2RA 0.9550
36 PYR 0.9541
37 CYS 0.9539
38 SER 0.9537
39 DSN 0.9532
40 4HA 0.9530
41 YIV 0.9520
42 HUI 0.9517
43 IVA 0.9516
44 AML 0.9514
45 HIU 0.9512
46 BBU 0.9512
47 PG3 0.9508
48 GLY 0.9505
49 8X3 0.9502
50 C2N 0.9501
51 NBN 0.9497
52 1KA 0.9497
53 PPI 0.9490
54 0CL 0.9484
55 VKC 0.9483
56 O8Y 0.9481
57 AAE 0.9477
58 MLA 0.9473
59 HE2 0.9470
60 39J 0.9466
61 MLM 0.9464
62 DCY 0.9463
63 CHT 0.9460
64 HTX 0.9455
65 9X7 0.9453
66 F3V 0.9447
67 FAH 0.9439
68 DMG 0.9435
69 3CL 0.9433
70 1BP 0.9432
71 3PY 0.9413
72 DE2 0.9413
73 5BR 0.9413
74 ISU 0.9410
75 DAV 0.9404
76 HBS 0.9398
77 CRD 0.9398
78 OXL 0.9397
79 FUM 0.9394
80 6NA 0.9392
81 FW5 0.9392
82 SGL 0.9386
83 ALA 0.9386
84 PXO 0.9384
85 ALQ 0.9380
86 69O 0.9377
87 GOL 0.9377
88 GOA 0.9376
89 13D 0.9372
90 DXX 0.9371
91 P2D 0.9366
92 SHO 0.9366
93 NIE 0.9359
94 9A7 0.9358
95 266 0.9358
96 2OP 0.9355
97 LAC 0.9355
98 GLV 0.9351
99 HGY 0.9348
100 OXM 0.9346
101 TAU 0.9344
102 NAK 0.9343
103 2KT 0.9338
104 THR 0.9335
105 HSM 0.9333
106 9A4 0.9332
107 AKR 0.9332
108 DAL 0.9327
109 COM 0.9322
110 KG7 0.9320
111 HBR 0.9318
112 H95 0.9316
113 BXA 0.9316
114 TSZ 0.9314
115 1SP 0.9311
116 NMU 0.9310
117 HX2 0.9309
118 HVQ 0.9307
119 HVB 0.9305
120 C5J 0.9304
121 9YL 0.9300
122 NIS 0.9298
123 ETM 0.9287
124 TF4 0.9287
125 J3K 0.9278
126 2A1 0.9273
127 SHF 0.9266
128 7CL 0.9262
129 DQY 0.9257
130 VX 0.9255
131 9SB 0.9254
132 NVA 0.9253
133 PRI 0.9251
134 XPO 0.9238
135 2HE 0.9237
136 POA 0.9237
137 3HR 0.9236
138 HSE 0.9232
139 PYM 0.9227
140 CP2 0.9226
141 GXV 0.9215
142 OXD 0.9213
143 F50 0.9212
144 IPU 0.9211
145 DAB 0.9207
146 OAA 0.9206
147 HDA 0.9195
148 BUO 0.9195
149 A20 0.9193
150 4MV 0.9186
151 61G 0.9184
152 ABA 0.9178
153 HCS 0.9178
154 P7I 0.9177
155 FJO 0.9169
156 OPE 0.9166
157 MZ0 0.9164
158 3HL 0.9161
159 2A3 0.9160
160 ETF 0.9146
161 NMG 0.9144
162 ATO 0.9138
163 BTL 0.9137
164 NVI 0.9137
165 16D 0.9136
166 HZP 0.9136
167 CNH 0.9128
168 HV2 0.9127
169 AMC 0.9122
170 PPF 0.9121
171 TAN 0.9115
172 MAE 0.9109
173 2EZ 0.9109
174 BVG 0.9107
175 3GR 0.9105
176 VSO 0.9103
177 MEU 0.9099
178 PG0 0.9095
179 HAE 0.9092
180 D2P 0.9092
181 ASP 0.9085
182 MRY 0.9083
183 IOM 0.9082
184 ORN 0.9075
185 LMR 0.9072
186 CSS 0.9071
187 BVC 0.9070
188 FPI 0.9063
189 PGA 0.9060
190 HSW 0.9051
191 BHH 0.9051
192 OKG 0.9051
193 DTL 0.9051
194 LER 0.9049
195 MMQ 0.9047
196 VAL 0.9042
197 3OL 0.9038
198 IHG 0.9030
199 AKB 0.9028
200 TAY 0.9024
201 GUA 0.9023
202 TB0 0.9018
203 OSM 0.9016
204 1CB 0.9014
205 1AC 0.9012
206 HLT 0.9011
207 PRO 0.9010
208 23W 0.9009
209 XBT 0.9006
210 ALO 0.9004
211 ABN 0.9001
212 6SP 0.8999
213 BAE 0.8994
214 MGX 0.8994
215 E60 0.8994
216 EFS 0.8992
217 ACA 0.8985
218 2EH 0.8985
219 2HA 0.8971
220 MMU 0.8967
221 PEA 0.8966
222 TFB 0.8963
223 1SH 0.8959
224 BP9 0.8958
225 MZW 0.8958
226 ODV 0.8955
227 GLU 0.8953
228 FCN 0.8951
229 192 0.8949
230 IQ0 0.8947
231 DCL 0.8946
232 1DU 0.8945
233 MLT 0.8943
234 24T 0.8940
235 2CO 0.8938
236 BRJ 0.8930
237 0VT 0.8928
238 49F 0.8926
239 M6W 0.8923
240 ATQ 0.8918
241 OEG 0.8918
242 LEU 0.8914
243 HY1 0.8910
244 DTU 0.8905
245 ZBT 0.8903
246 TZL 0.8903
247 COI 0.8900
248 JZ5 0.8896
249 BYZ 0.8894
250 1DH 0.8892
251 CEJ 0.8892
252 HBA 0.8891
253 OCT 0.8885
254 FOA 0.8884
255 4SD 0.8883
256 GLY GLY 0.8878
257 TZE 0.8876
258 282 0.8875
259 HBX 0.8874
260 25T 0.8873
261 SYN 0.8873
262 BRP 0.8872
263 KIV 0.8869
264 HAI 0.8868
265 CXF 0.8866
266 MET 0.8863
267 GBL 0.8863
268 G3P 0.8861
269 OHG 0.8857
270 SMV 0.8857
271 BML 0.8855
272 KMT 0.8854
273 CXL 0.8854
274 ASN 0.8853
275 PYF 0.8853
276 CYH 0.8852
277 FAN 0.8838
278 TP5 0.8838
279 BHL 0.8832
280 4MZ 0.8832
281 JBN 0.8831
282 TB6 0.8831
283 AG2 0.8831
284 CMS 0.8828
285 2PC 0.8821
286 MZY 0.8817
287 3MT 0.8815
288 UGC 0.8814
289 XRG 0.8813
290 OK7 0.8810
291 PAE 0.8810
292 273 0.8808
293 PAH 0.8807
294 2RH 0.8806
295 S0H 0.8804
296 IZC 0.8803
297 3ZS 0.8803
298 7WG 0.8799
299 TFS 0.8797
300 URP 0.8789
301 ILE 0.8788
302 1MR 0.8787
303 PY7 0.8785
304 LLQ 0.8783
305 5KX 0.8781
306 GXE 0.8778
307 PRS 0.8774
308 TZC 0.8772
309 FQI 0.8769
310 CEE 0.8768
311 CP 0.8767
312 4VP 0.8767
313 NBE 0.8765
314 7VD 0.8763
315 PHB 0.8759
316 PYJ 0.8758
317 T2C 0.8758
318 H8N 0.8755
319 XYL 0.8755
320 JZ6 0.8753
321 JYD 0.8750
322 X1S 0.8750
323 4JU 0.8742
324 PCA 0.8741
325 IXW 0.8741
326 DTT 0.8737
327 XLS 0.8735
328 C21 0.8735
329 SAT 0.8733
330 DYA 0.8733
331 PEL 0.8732
332 5MP 0.8732
333 MPD 0.8724
334 2MH 0.8721
335 03S 0.8714
336 ICN 0.8714
337 TEO 0.8713
338 3PP 0.8713
339 C2B 0.8711
340 4CH 0.8708
341 2MZ 0.8707
342 DPR 0.8707
343 7EX 0.8707
344 NCM 0.8705
345 265 0.8705
346 EHM 0.8702
347 AKG 0.8702
348 14J 0.8700
349 GLN 0.8697
350 HQE 0.8694
351 1GP 0.8688
352 HYN 0.8687
353 DZZ 0.8685
354 8FH 0.8683
355 SPA 0.8681
356 51F 0.8680
357 PLQ 0.8679
358 XUL 0.8678
359 4JL 0.8668
360 EDO 0.8657
361 PGH 0.8651
362 PXY 0.8648
363 3TR 0.8647
364 9CL 0.8646
365 1MZ 0.8637
366 APY 0.8636
367 PCT 0.8636
368 B24 0.8629
369 RSO 0.8626
370 1Y8 0.8626
371 13P 0.8623
372 NIZ 0.8618
373 FLA 0.8599
374 DCE 0.8594
375 R2B 0.8587
376 G3H 0.8574
377 HOW 0.8569
378 MR3 0.8568
379 SD4 0.8566
380 FMS 0.8550
381 JAB 0.8545
382 2AI 0.8545
383 BEZ 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K2G; Ligand: 1OQ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4k2g.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1JW0 GUA 43.4615
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