Receptor
PDB id Resolution Class Description Source Keywords
3SRB 1.8 Å EC: 3.5.1.97 STRUCTURE OF PSEUDOMONAS AERUGINOSA PVDQ BOUND TO SMER28 PSEUDOMONAS AERUGINOSA NRPS TAILORING ACYLASE LIGANDED HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: STRUCTURAL CHARACTERIZATION AND HIGH-THROUGHPUT SCR INHIBITORS OF PVDQ, AN NTN HYDROLASE INVOLVED IN PY SYNTHESIS. ACS CHEM.BIOL. V. 6 1277 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
28S B:1;
 Valid;
 none;
 ic50 = 65 uM
264.121 C11 H10 Br N3 C=CCN...
EDO A:1;
A:10;
A:2;
A:8;
A:9;
B:3;
B:5;
B:6;
B:7;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:192;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
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: 28S; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 28S 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 28S; Similar ligands found: 328
No: Ligand Similarity coefficient
1 M6Z 0.9646
2 SRO 0.9583
3 BK9 0.9420
4 ET0 0.9391
5 NLA 0.9359
6 VYM 0.9345
7 7MX 0.9297
8 AC2 0.9295
9 CKA 0.9252
10 CIY 0.9247
11 M4E 0.9239
12 2JK 0.9235
13 8RK 0.9229
14 TQU 0.9217
15 JHY 0.9214
16 8GK 0.9210
17 QUB 0.9206
18 2UD 0.9192
19 BB4 0.9192
20 CX4 0.9190
21 92P 0.9183
22 TSS 0.9178
23 5OF 0.9177
24 IOP 0.9160
25 9F8 0.9157
26 XFE 0.9157
27 QMS 0.9139
28 7ZC 0.9135
29 M3Q 0.9132
30 67Y 0.9131
31 XEN 0.9130
32 EYA 0.9126
33 TXW 0.9114
34 KYA 0.9114
35 9BF 0.9113
36 R4E 0.9101
37 ML1 0.9093
38 TSR 0.9088
39 L07 0.9087
40 6VD 0.9086
41 NPA 0.9085
42 772 0.9081
43 AMR 0.9078
44 EV3 0.9075
45 M78 0.9074
46 30G 0.9072
47 JP2 0.9067
48 C2Y 0.9067
49 NBV 0.9065
50 CKU 0.9059
51 3R6 0.9053
52 5WU 0.9050
53 5V7 0.9047
54 IAC 0.9041
55 IBM 0.9040
56 7I2 0.9025
57 ZIP 0.9023
58 0FK 0.9022
59 3EB 0.9021
60 C9E 0.9019
61 M0W 0.9017
62 64E 0.9017
63 N7I 0.9013
64 2T4 0.9011
65 9UL 0.9010
66 DNC 0.9009
67 8G6 0.9009
68 JTF 0.9008
69 5F5 0.9006
70 ASE 0.9005
71 Q5M 0.9004
72 HA6 0.9004
73 I6G 0.9003
74 JY2 0.9003
75 IOS 0.9002
76 0LH 0.9001
77 4KL 0.9001
78 MIL 0.9000
79 HWH 0.8999
80 UAN 0.8997
81 SU9 0.8993
82 1QP 0.8991
83 9FE 0.8987
84 52F 0.8986
85 7VS 0.8982
86 NVU 0.8981
87 ARP 0.8976
88 4VS 0.8976
89 ALN 0.8976
90 RD4 0.8972
91 OW7 0.8970
92 4ME 0.8970
93 5WN 0.8969
94 H7Y 0.8968
95 MD6 0.8964
96 DK1 0.8964
97 61M 0.8962
98 6HP 0.8959
99 55D 0.8958
100 G6P 0.8957
101 HBO 0.8956
102 0H5 0.8953
103 TRP 0.8952
104 I59 0.8951
105 A0O 0.8951
106 EYM 0.8947
107 M5H 0.8946
108 7FF 0.8945
109 FF2 0.8942
110 W81 0.8937
111 TWB 0.8935
112 MIG 0.8930
113 C09 0.8929
114 VM1 0.8926
115 CR1 0.8926
116 FER 0.8922
117 96U 0.8921
118 4B0 0.8917
119 1X7 0.8915
120 4MX 0.8913
121 B0K 0.8913
122 MFZ 0.8912
123 M0Q 0.8912
124 G1P 0.8911
125 LTN 0.8911
126 2KU 0.8910
127 GJK 0.8907
128 FXH 0.8905
129 E7R 0.8905
130 XG1 0.8905
131 APQ 0.8904
132 RVE 0.8901
133 2ZQ 0.8900
134 D80 0.8895
135 4XY 0.8894
136 M9N 0.8893
137 96Z 0.8892
138 0XT 0.8886
139 96R 0.8882
140 64C 0.8881
141 4AV 0.8880
142 VXX 0.8879
143 EXL 0.8878
144 O2Y 0.8871
145 ML2 0.8870
146 3IL 0.8869
147 X0T 0.8868
148 9GP 0.8867
149 M1H 0.8866
150 4OG 0.8864
151 MYI 0.8863
152 2GQ 0.8862
153 F5C 0.8861
154 DXK 0.8860
155 5WY 0.8854
156 1X8 0.8854
157 4Z9 0.8850
158 GC2 0.8850
159 YO5 0.8849
160 5WT 0.8846
161 54X 0.8845
162 APS 0.8845
163 NQH 0.8843
164 C9M 0.8842
165 ONZ 0.8840
166 2LY 0.8839
167 64F 0.8836
168 28N 0.8834
169 AEH 0.8834
170 O2A 0.8831
171 YE7 0.8829
172 DTR 0.8828
173 2SX 0.8826
174 SNY 0.8826
175 N2I 0.8826
176 W8G 0.8825
177 N1E 0.8825
178 JR2 0.8820
179 I2E 0.8819
180 D87 0.8817
181 6XC 0.8816
182 S7G 0.8816
183 FWB 0.8812
184 EXR 0.8811
185 8HC 0.8809
186 K68 0.8806
187 8WZ 0.8804
188 HPT 0.8803
189 8W9 0.8800
190 6DP 0.8799
191 SYE 0.8797
192 PEY 0.8794
193 R9Y 0.8790
194 H4E 0.8790
195 EY7 0.8790
196 NIY 0.8790
197 C0W 0.8786
198 NBG 0.8785
199 8XQ 0.8785
200 ZME 0.8784
201 GNV 0.8783
202 LEL 0.8782
203 7ZE 0.8781
204 2LW 0.8780
205 OSB 0.8779
206 HLZ 0.8779
207 5WM 0.8777
208 L21 0.8776
209 4MU 0.8775
210 25O 0.8774
211 JAA 0.8774
212 B2E 0.8772
213 OKM 0.8770
214 ZON 0.8767
215 CSN 0.8766
216 IPT 0.8763
217 H7S 0.8763
218 LDR 0.8762
219 TU0 0.8760
220 LP8 0.8760
221 5F8 0.8755
222 34L 0.8755
223 ELH 0.8755
224 774 0.8753
225 S8D 0.8752
226 D8Q 0.8751
227 H35 0.8751
228 BDI 0.8750
229 3RI 0.8750
230 RZH 0.8749
231 LLG 0.8747
232 790 0.8746
233 M1E 0.8742
234 A7H 0.8741
235 NWD 0.8729
236 MBP 0.8728
237 60L 0.8728
238 PH2 0.8727
239 TCR 0.8726
240 K3Q 0.8724
241 KYN 0.8723
242 FLV 0.8721
243 UFO 0.8718
244 7B3 0.8715
245 DBJ 0.8714
246 N8Y 0.8713
247 LQG 0.8713
248 NPL 0.8712
249 M02 0.8711
250 GO8 0.8708
251 ETV 0.8707
252 IQ5 0.8704
253 LL1 0.8703
254 LRW 0.8702
255 KLK 0.8699
256 DHC 0.8699
257 5FL 0.8698
258 CG8 0.8697
259 KF5 0.8693
260 9AP 0.8692
261 SYR 0.8690
262 BQ2 0.8689
263 8Y7 0.8686
264 EWG 0.8681
265 CTE 0.8680
266 4R1 0.8677
267 3GX 0.8677
268 3VX 0.8676
269 9UG 0.8673
270 KG1 0.8669
271 BIO 0.8669
272 PLP 0.8668
273 KWH 0.8667
274 FC2 0.8662
275 BG6 0.8661
276 GSY 0.8660
277 22L 0.8659
278 X04 0.8657
279 9MG 0.8657
280 EYY 0.8653
281 PBG 0.8652
282 ZEA 0.8652
283 ALE 0.8652
284 78P 0.8645
285 3SU 0.8643
286 42A 0.8642
287 MUA 0.8641
288 9LI 0.8640
289 B61 0.8639
290 4I8 0.8634
291 226 0.8634
292 5P3 0.8633
293 6BL 0.8631
294 CGW 0.8629
295 982 0.8629
296 QBM 0.8628
297 EOL 0.8625
298 KDV 0.8624
299 KWQ 0.8617
300 JAK 0.8609
301 1HR 0.8607
302 QPR 0.8604
303 9KZ 0.8603
304 SXX 0.8602
305 6J9 0.8598
306 5B2 0.8597
307 EVO 0.8595
308 RGG 0.8594
309 4GP 0.8594
310 ZEZ 0.8583
311 IWD 0.8580
312 5NN 0.8578
313 8WT 0.8578
314 B56 0.8575
315 BWD 0.8575
316 C8O 0.8575
317 NFZ 0.8572
318 1QV 0.8572
319 7M6 0.8571
320 0SX 0.8571
321 EGR 0.8570
322 5WS 0.8569
323 WA2 0.8569
324 B60 0.8567
325 1A7 0.8554
326 P9I 0.8550
327 78U 0.8539
328 OX2 0.8536
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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