Receptor
PDB id Resolution Class Description Source Keywords
5HIP 1.99 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PQS RESPONSE PROTEIN PQSE IN COMPLEX WI (PYRIDIN-3-YL)BENZOIC ACID PSEUDOMONAS AERUGINOSA PAO1 QUORUM SENSING PQS PQSE INHIBITOR PSEUDOMONAS METAL BINPROTEIN
Ref.: DISSECTING THE MULTIPLE ROLES OF PQSE IN PSEUDOMONA AERUGINOSA VIRULENCE BY DISCOVERY OF SMALL TOOL COM ACS CHEM.BIOL. V. 11 1755 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:401;
A:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
61O A:403;
 Valid;
 none;
 Kd = 0.9 uM
199.205 C12 H9 N O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HIP 1.99 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PQS RESPONSE PROTEIN PQSE IN COMPLEX WI (PYRIDIN-3-YL)BENZOIC ACID PSEUDOMONAS AERUGINOSA PAO1 QUORUM SENSING PQS PQSE INHIBITOR PSEUDOMONAS METAL BINPROTEIN
Ref.: DISSECTING THE MULTIPLE ROLES OF PQSE IN PSEUDOMONA AERUGINOSA VIRULENCE BY DISCOVERY OF SMALL TOOL COM ACS CHEM.BIOL. V. 11 1755 2016
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5HIP Kd = 0.9 uM 61O C12 H9 N O2 c1ccc(c(c1....
2 2Q0I Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
3 3DH8 - B4N C12 H9 N2 O8 P c1cc(ccc1[....
4 5HIO - 61M C9 H9 N O3 c1ccc(c(c1....
5 5HIS Kd = 19.6 uM 60P C6 H6 O2 S Cc1ccsc1C(....
6 2Q0J Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
7 5HIQ - 60Q C11 H9 N O2 c1ccc(c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5HIP Kd = 0.9 uM 61O C12 H9 N O2 c1ccc(c(c1....
2 2Q0I Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
3 3DH8 - B4N C12 H9 N2 O8 P c1cc(ccc1[....
4 5HIO - 61M C9 H9 N O3 c1ccc(c(c1....
5 5HIS Kd = 19.6 uM 60P C6 H6 O2 S Cc1ccsc1C(....
6 2Q0J Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
7 5HIQ - 60Q C11 H9 N O2 c1ccc(c(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5HIP Kd = 0.9 uM 61O C12 H9 N O2 c1ccc(c(c1....
2 2Q0I Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
3 3DH8 - B4N C12 H9 N2 O8 P c1cc(ccc1[....
4 5HIO - 61M C9 H9 N O3 c1ccc(c(c1....
5 5HIS Kd = 19.6 uM 60P C6 H6 O2 S Cc1ccsc1C(....
6 2Q0J Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
7 5HIQ - 60Q C11 H9 N O2 c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 61O; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 61O 1 1
2 5F8 0.48 0.9
3 PQM 0.469388 0.9
4 NIO 0.418605 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: 61O; Similar ligands found: 292
No: Ligand Similarity coefficient
1 BPS 0.9807
2 60Q 0.9667
3 SQP 0.9667
4 B2Y 0.9661
5 OBP 0.9583
6 49O 0.9537
7 LT8 0.9522
8 6XI 0.9380
9 5VJ 0.9369
10 DC5 0.9335
11 MPK 0.9333
12 1Z8 0.9333
13 89J 0.9326
14 F69 0.9325
15 M4B 0.9314
16 ACE PHE 0.9302
17 BPY 0.9301
18 T2D 0.9297
19 A9O 0.9276
20 BCK 0.9267
21 Z5P 0.9261
22 49N 0.9256
23 6W6 0.9235
24 1FF 0.9234
25 JRB 0.9224
26 2D3 0.9220
27 8GK 0.9218
28 XQK 0.9208
29 CH9 0.9205
30 1WC 0.9196
31 AVI 0.9190
32 6J9 0.9169
33 AIN 0.9161
34 KYA 0.9159
35 SV4 0.9154
36 K3Y 0.9152
37 NLA 0.9134
38 S0G 0.9131
39 1XA 0.9130
40 GTC 0.9129
41 DNB 0.9127
42 CP7 0.9125
43 N2Z 0.9119
44 2LX 0.9115
45 5OF 0.9110
46 52C 0.9101
47 9X5 0.9099
48 5VL 0.9098
49 SQ7 0.9091
50 L13 0.9088
51 97T 0.9087
52 692 0.9087
53 A9P 0.9080
54 TT4 0.9079
55 J9Q 0.9074
56 W8G 0.9070
57 ONR 0.9067
58 7CT 0.9067
59 NCT 0.9062
60 ZZ8 0.9060
61 2B4 0.9056
62 PRZ 0.9053
63 6DP 0.9046
64 B4O 0.9042
65 0F9 0.9033
66 SQ4 0.9030
67 0GY 0.9023
68 WOE 0.9023
69 PJW 0.9018
70 512 0.9018
71 AVJ 0.9012
72 QZ8 0.9009
73 CP6 0.9003
74 NZ3 0.9003
75 3Y7 0.9000
76 S7B 0.8996
77 6VD 0.8987
78 EVA 0.8980
79 QMS 0.8968
80 QM1 0.8966
81 DNA 0.8960
82 M5H 0.8958
83 4ME 0.8957
84 9PY 0.8956
85 96R 0.8955
86 AY4 0.8954
87 JR2 0.8953
88 DQA 0.8953
89 AKD 0.8950
90 5NS 0.8948
91 GVG 0.8944
92 N3W 0.8941
93 3B4 0.8939
94 OSB 0.8937
95 I59 0.8933
96 54X 0.8932
97 TQU 0.8932
98 CK2 0.8929
99 8NX 0.8924
100 FA6 0.8922
101 GLY PHE 0.8918
102 BP3 0.8915
103 ZME 0.8912
104 DHK 0.8912
105 IOS 0.8908
106 JTH 0.8907
107 61M 0.8901
108 IAC 0.8901
109 M3Q 0.8897
110 CKX 0.8896
111 CK1 0.8889
112 SLY 0.8889
113 V6F 0.8887
114 791 0.8885
115 XFE 0.8884
116 25O 0.8881
117 787 0.8878
118 N8Z 0.8877
119 TRP 0.8874
120 S3B 0.8873
121 2ZQ 0.8869
122 IBM 0.8869
123 M5E 0.8868
124 DNC 0.8865
125 AVO 0.8864
126 9AP 0.8860
127 BDP 0.8859
128 GCB 0.8857
129 67Y 0.8856
130 AM1 0.8856
131 GTR 0.8853
132 LDR 0.8849
133 A7K 0.8848
134 A3Q 0.8844
135 CR1 0.8840
136 NTM 0.8833
137 GCU 0.8831
138 F16 0.8831
139 QPR 0.8828
140 4KL 0.8828
141 CIT 0.8823
142 256 0.8820
143 LZ2 0.8820
144 O2A 0.8818
145 NVU 0.8818
146 67X 0.8815
147 BK9 0.8814
148 LL1 0.8812
149 BZS 0.8810
150 23J 0.8808
151 UFV 0.8806
152 C2Y 0.8804
153 MUR 0.8802
154 K2P 0.8801
155 CKA 0.8800
156 92P 0.8796
157 44V 0.8791
158 AX3 0.8782
159 JKZ 0.8780
160 NIG 0.8776
161 NBG 0.8775
162 CLU 0.8773
163 HNH 0.8770
164 5WU 0.8768
165 KIF 0.8767
166 7Q1 0.8767
167 URC 0.8763
168 Q71 0.8761
169 7MX 0.8759
170 54E 0.8758
171 GZQ 0.8755
172 BQ5 0.8751
173 OA3 0.8750
174 TSR 0.8746
175 BY5 0.8745
176 F6P 0.8744
177 0A9 0.8743
178 M3S 0.8743
179 KFN 0.8742
180 VXX 0.8741
181 JF6 0.8740
182 7WR 0.8740
183 293 0.8740
184 6PB 0.8738
185 GDE 0.8735
186 NZ2 0.8734
187 H5B 0.8730
188 0GZ 0.8730
189 2CZ 0.8729
190 QQQ 0.8728
191 CC5 0.8727
192 4XV 0.8726
193 6HO 0.8722
194 1F1 0.8720
195 JUO 0.8717
196 KF5 0.8714
197 2O6 0.8713
198 5NI 0.8712
199 NAG 0.8712
200 PHT 0.8710
201 X6P 0.8710
202 CBF 0.8709
203 IPT 0.8708
204 HNK 0.8705
205 OQC 0.8704
206 QIC 0.8700
207 ADA 0.8698
208 M4E 0.8697
209 M5N 0.8693
210 BNL 0.8689
211 ZOL 0.8687
212 5V7 0.8684
213 B62 0.8683
214 PH2 0.8681
215 ICT 0.8681
216 11G 0.8679
217 39U 0.8679
218 GF4 0.8678
219 RIS 0.8678
220 YQA 0.8677
221 ORO 0.8676
222 GRX 0.8675
223 FDR 0.8664
224 HNQ 0.8662
225 5PX 0.8654
226 FLC 0.8654
227 FGZ 0.8653
228 XZ8 0.8652
229 GM7 0.8650
230 2J9 0.8649
231 KYN 0.8648
232 7FF 0.8647
233 GJS 0.8646
234 7QS 0.8644
235 9OF 0.8642
236 TNF 0.8642
237 8MO 0.8641
238 GDL 0.8638
239 CFA 0.8638
240 GLY PRO 0.8636
241 15L 0.8635
242 SBK 0.8630
243 EGR 0.8630
244 6BL 0.8630
245 GV9 0.8627
246 MEX 0.8627
247 3A9 0.8627
248 G1P 0.8625
249 KLK 0.8615
250 TWO 0.8614
251 3YQ 0.8611
252 KLW 0.8610
253 52B 0.8610
254 PEY 0.8610
255 YO5 0.8606
256 4NO 0.8605
257 S3C 0.8604
258 9ZE 0.8602
259 KTW 0.8602
260 HQJ 0.8598
261 T6Z 0.8597
262 7ZL 0.8596
263 MAG 0.8594
264 X8D 0.8592
265 HLD 0.8590
266 GBN 0.8590
267 GZ8 0.8589
268 AMR 0.8585
269 SHA 0.8585
270 9GP 0.8580
271 28N 0.8580
272 36Z 0.8580
273 7ZE 0.8579
274 0JD 0.8571
275 DRG 0.8570
276 505 0.8570
277 QAS 0.8569
278 2LB 0.8568
279 EXD 0.8567
280 OX2 0.8565
281 Q2R 0.8562
282 UAN 0.8562
283 OTD 0.8550
284 E35 0.8550
285 BPU 0.8550
286 5WY 0.8544
287 UFO 0.8543
288 209 0.8540
289 3VW 0.8540
290 PHE 0.8529
291 ZZZ 0.8528
292 C53 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HIP; Ligand: 61O; 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: 5hip.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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