Receptor
PDB id Resolution Class Description Source Keywords
3T95 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF LSRB FROM YERSINIA PESTIS COMPLEXED WIT AUTOINDUCER-2 YERSINIA PESTIS PERIPLASMIC BINDING PROTEIN FOLD PERIPLASMIC SPACE SIGNALIPROTEIN
Ref.: THE STRUCTURE OF LSRB FROM YERSINIA PESTIS COMPLEXE AUTOINDUCER-2. ACTA CRYSTALLOGR.,SECT.F V. 67 1501 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAV A:400;
Valid;
none;
submit data
150.13 C5 H10 O5 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T95 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF LSRB FROM YERSINIA PESTIS COMPLEXED WIT AUTOINDUCER-2 YERSINIA PESTIS PERIPLASMIC BINDING PROTEIN FOLD PERIPLASMIC SPACE SIGNALIPROTEIN
Ref.: THE STRUCTURE OF LSRB FROM YERSINIA PESTIS COMPLEXE AUTOINDUCER-2. ACTA CRYSTALLOGR.,SECT.F V. 67 1501 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3T95 - PAV C5 H10 O5 C[C@@]1(C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 1TJY - PAV C5 H10 O5 C[C@@]1(C(....
2 3EJW - PAV C5 H10 O5 C[C@@]1(C(....
3 3T95 - PAV C5 H10 O5 C[C@@]1(C(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 1TJY - PAV C5 H10 O5 C[C@@]1(C(....
2 3EJW - PAV C5 H10 O5 C[C@@]1(C(....
3 3T95 - PAV C5 H10 O5 C[C@@]1(C(....
4 6DSP Kd = 0.81 uM PAV C5 H10 O5 C[C@@]1(C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PAV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PAV; Similar ligands found: 309
No: Ligand Similarity coefficient
1 CAM 0.9418
2 9TY 0.9409
3 23B 0.9363
4 RUU 0.9355
5 CAE 0.9354
6 34V 0.9339
7 TCM 0.9332
8 2BN 0.9321
9 XYS 0.9320
10 FAC 0.9300
11 WTZ 0.9285
12 6HQ 0.9261
13 QFH 0.9249
14 YHO 0.9234
15 64K 0.9233
16 ADM 0.9220
17 0MK 0.9215
18 PTO 0.9212
19 FUL 0.9207
20 BDR 0.9190
21 RIP 0.9189
22 3ZQ 0.9189
23 YTB 0.9183
24 ARA 0.9182
25 PBE 0.9180
26 SVJ 0.9180
27 FUF 0.9177
28 IMR 0.9170
29 R1X 0.9160
30 R2B 0.9160
31 LDU 0.9159
32 NCM 0.9159
33 VAL 0.9149
34 LXC 0.9148
35 40O 0.9146
36 CNL 0.9146
37 FUB 0.9135
38 EDG 0.9131
39 4PW 0.9128
40 PAF 0.9126
41 ADO 0.9100
42 3DY 0.9096
43 XYP 0.9093
44 TNE 0.9090
45 BAE 0.9082
46 AC5 0.9080
47 GCS 0.9076
48 LRH 0.9074
49 IFM 0.9048
50 AHR 0.9047
51 KIV 0.9037
52 AKB 0.9027
53 4DX 0.9026
54 280 0.9025
55 FPY 0.9024
56 XXR 0.9021
57 192 0.9016
58 1AB 0.9014
59 AGK 0.9013
60 RSF 0.9010
61 CGB 0.9009
62 TMH 0.9006
63 FUC 0.9002
64 FLA 0.9000
65 ABE 0.9000
66 RP7 0.8997
67 THR 0.8996
68 KPL 0.8992
69 CAH 0.8991
70 SEJ 0.8988
71 RAM 0.8985
72 GOO 0.8985
73 PYG 0.8983
74 ARB 0.8978
75 WBU 0.8974
76 AZF 0.8973
77 TLA 0.8973
78 RIB 0.8972
79 GG6 0.8962
80 HZP 0.8962
81 DFU 0.8954
82 32O 0.8954
83 GLC 0.8946
84 4XX 0.8940
85 308 0.8936
86 THE 0.8935
87 ALO 0.8934
88 IFL 0.8932
89 BMA 0.8929
90 CAQ 0.8928
91 Z6J 0.8923
92 URF 0.8923
93 GIF 0.8916
94 FMS 0.8910
95 BEW 0.8910
96 4JU 0.8904
97 2MH 0.8904
98 4CH 0.8901
99 911 0.8901
100 AFR 0.8892
101 GLU 0.8889
102 7EX 0.8884
103 HPY 0.8880
104 DMJ 0.8876
105 5DI 0.8876
106 5AC 0.8870
107 2XX 0.8867
108 I2M 0.8864
109 1AC 0.8863
110 8EZ 0.8858
111 SER 0.8858
112 TAY 0.8857
113 MB3 0.8855
114 SYN 0.8851
115 IPH 0.8849
116 NEQ 0.8848
117 JZ3 0.8845
118 HSL 0.8845
119 DMV 0.8845
120 B0D 0.8843
121 H3M 0.8841
122 TAR 0.8840
123 ARW 0.8837
124 FCA 0.8835
125 APY 0.8827
126 HUI 0.8826
127 TMZ 0.8824
128 VAH 0.8821
129 OAF 0.8821
130 BGC 0.8819
131 ODV 0.8817
132 MLT 0.8817
133 4AX 0.8814
134 NOJ 0.8812
135 LER 0.8812
136 MRY 0.8811
137 1XX 0.8809
138 FPK 0.8807
139 8LG 0.8800
140 HY3 0.8800
141 BDF 0.8791
142 R8A 0.8788
143 XUL 0.8786
144 BFM 0.8779
145 3V4 0.8776
146 ECE 0.8774
147 TMT 0.8774
148 EHM 0.8774
149 A2Q 0.8773
150 FFP 0.8772
151 SOE 0.8772
152 OAA 0.8772
153 MNM 0.8770
154 938 0.8770
155 DUC 0.8769
156 OXZ 0.8768
157 KSW 0.8766
158 MAK 0.8764
159 TFS 0.8763
160 L89 0.8762
161 76X 0.8760
162 PCR 0.8760
163 93Q 0.8760
164 XLS 0.8759
165 51F 0.8754
166 SNE 0.8754
167 DSN 0.8753
168 3MC 0.8750
169 MBD 0.8750
170 6KX 0.8747
171 MLI 0.8747
172 G4D 0.8746
173 SRT 0.8746
174 DFB 0.8744
175 3FA 0.8744
176 ROR 0.8741
177 JZ1 0.8741
178 1AN 0.8740
179 92Z 0.8740
180 URA 0.8739
181 ADE 0.8739
182 PRO 0.8739
183 OXQ 0.8738
184 TFB 0.8736
185 ICC 0.8736
186 3U4 0.8736
187 FP2 0.8730
188 PLQ 0.8730
189 SAL 0.8728
190 MAN 0.8727
191 HPA 0.8726
192 ASN 0.8724
193 0R0 0.8724
194 NK 0.8723
195 HQE 0.8720
196 TDR 0.8720
197 MAE 0.8719
198 ILE 0.8718
199 IPM 0.8717
200 BML 0.8717
201 DAS 0.8716
202 O7U 0.8716
203 FCB 0.8715
204 RM4 0.8711
205 RNS 0.8710
206 2C9 0.8710
207 BE2 0.8706
208 LMR 0.8703
209 ASP 0.8702
210 CXL 0.8702
211 CYH 0.8702
212 FCN 0.8698
213 2CH 0.8697
214 282 0.8693
215 IDH 0.8693
216 CRN 0.8692
217 7HP 0.8691
218 HLT 0.8690
219 DA1 0.8690
220 LG4 0.8690
221 25R 0.8689
222 2IM 0.8689
223 286 0.8688
224 HYP 0.8687
225 JZ0 0.8687
226 FLM 0.8683
227 L60 0.8683
228 HTS 0.8681
229 HAI 0.8681
230 GAG 0.8680
231 FPN 0.8680
232 6F0 0.8678
233 MFU 0.8676
234 TM4 0.8671
235 IP0 0.8670
236 1MC 0.8664
237 6MH 0.8660
238 2MY 0.8660
239 H76 0.8652
240 RBL 0.8648
241 ICN 0.8647
242 GLA 0.8645
243 PAE 0.8641
244 V1L 0.8641
245 MFB 0.8641
246 MMZ 0.8639
247 CHT 0.8638
248 VNJ 0.8637
249 3CE 0.8634
250 LGA 0.8634
251 PXY 0.8633
252 4HS 0.8630
253 278 0.8628
254 HIO 0.8621
255 6X8 0.8621
256 4HO 0.8620
257 A1U 0.8620
258 3MH 0.8620
259 OXE 0.8620
260 2AF 0.8620
261 KYD 0.8617
262 CIZ 0.8614
263 DPR 0.8613
264 FRU 0.8611
265 HV2 0.8611
266 2AP 0.8610
267 ICP 0.8610
268 MCT 0.8608
269 UYA 0.8607
270 9PO 0.8601
271 4JN 0.8600
272 BZI 0.8600
273 2CM 0.8600
274 4ZE 0.8598
275 93B 0.8598
276 DGY 0.8598
277 HVK 0.8597
278 PEP 0.8593
279 3XX 0.8591
280 HRZ 0.8590
281 LZ1 0.8590
282 HIU 0.8588
283 GVH 0.8587
284 4AP 0.8584
285 3AP 0.8580
286 XYD 0.8580
287 5UC 0.8580
288 0R1 0.8580
289 BZF 0.8578
290 260 0.8576
291 03W 0.8574
292 0CT 0.8570
293 GXL 0.8566
294 MBN 0.8563
295 XBZ 0.8556
296 DUB 0.8554
297 3HR 0.8551
298 IND 0.8550
299 4CL 0.8541
300 HYN 0.8540
301 WOT 0.8540
302 3PY 0.8535
303 F81 0.8535
304 BTE 0.8534
305 5MH 0.8530
306 27Y 0.8526
307 L3Q 0.8525
308 DMI 0.8520
309 OEM 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3T95; Ligand: PAV; 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: 3t95.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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