Receptor
PDB id Resolution Class Description Source Keywords
1IUP 1.6 Å EC: 3.7.1.9 META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) S103A MUTANT COMPLEXED WITH I SOBUTYRATES PSEUDOMONAS FLUORESCENS AROMATIC COMPOUNDS CUMENE ISOPROPYLBENZENE META-CLEAVAGE COMPOUND HYDROLASE POLYCHLORINATED BIPHENYL DEGRADATION PSEUDOMONAS FLUORESCENS IP01 ALPHA/BETA-HYDROLASE SUBSTRATE SPECIFICITY CUMENE DEGRADATION PCB BETA- KETOLASE
Ref.: CRYSTAL STRUCTURES OF A META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) COMPLEXED WITH CLEAVAGE PRODUCTS PROTEIN SCI. V. 11 2184 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALQ A:1300;
A:1301;
A:1302;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 2.9 mM
88.105 C4 H8 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IUP 1.6 Å EC: 3.7.1.9 META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) S103A MUTANT COMPLEXED WITH I SOBUTYRATES PSEUDOMONAS FLUORESCENS AROMATIC COMPOUNDS CUMENE ISOPROPYLBENZENE META-CLEAVAGE COMPOUND HYDROLASE POLYCHLORINATED BIPHENYL DEGRADATION PSEUDOMONAS FLUORESCENS IP01 ALPHA/BETA-HYDROLASE SUBSTRATE SPECIFICITY CUMENE DEGRADATION PCB BETA- KETOLASE
Ref.: CRYSTAL STRUCTURES OF A META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) COMPLEXED WITH CLEAVAGE PRODUCTS PROTEIN SCI. V. 11 2184 2002
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
2 1UK6 - PPI C3 H6 O2 CCC(=O)O
3 1UKA - SMB C5 H10 O2 CC[C@H](C)....
4 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
5 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
6 1UK7 - BUA C4 H8 O2 CCCC(=O)O
7 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
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 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
2 1UK6 - PPI C3 H6 O2 CCC(=O)O
3 1UKA - SMB C5 H10 O2 CC[C@H](C)....
4 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
5 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
6 1UK7 - BUA C4 H8 O2 CCCC(=O)O
7 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALQ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 ALQ 1 1
2 KIV 0.5625 0.642857
3 SMB 0.5 0.615385
4 ACY 0.461538 0.777778
5 IVA 0.444444 0.692308
6 HBR 0.4375 0.636364
7 HBS 0.4375 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: ALQ; Similar ligands found: 293
No: Ligand Similarity coefficient
1 DAL 1.0000
2 OXD 1.0000
3 OXL 1.0000
4 HGY 1.0000
5 OXM 1.0000
6 ALA 1.0000
7 BUO 1.0000
8 NIS 1.0000
9 PYM 1.0000
10 LAC 1.0000
11 2OP 1.0000
12 PYR 1.0000
13 NAK 0.9963
14 5Y9 0.9946
15 TF4 0.9906
16 2RA 0.9768
17 HIU 0.9744
18 DSN 0.9729
19 SER 0.9719
20 1AC 0.9719
21 DCY 0.9709
22 FAH 0.9681
23 DE2 0.9659
24 DXX 0.9658
25 THR 0.9655
26 DGY 0.9648
27 GLY 0.9637
28 GLV 0.9631
29 AOA 0.9628
30 NIE 0.9624
31 CYS 0.9618
32 MB3 0.9615
33 HUI 0.9609
34 C2N 0.9608
35 BAL 0.9603
36 03W 0.9600
37 R3W 0.9596
38 GOA 0.9589
39 3PY 0.9580
40 DBB 0.9577
41 F3V 0.9574
42 TAY 0.9571
43 3OH 0.9568
44 2KT 0.9568
45 PPI 0.9566
46 39J 0.9557
47 BU4 0.9543
48 ABA 0.9538
49 2A1 0.9533
50 BUQ 0.9506
51 A3B 0.9501
52 BUA 0.9497
53 ALF 0.9495
54 3BB 0.9488
55 PPF 0.9484
56 HAE 0.9481
57 BMD 0.9472
58 BAQ 0.9472
59 AKR 0.9468
60 MLI 0.9457
61 MMZ 0.9455
62 2A3 0.9453
63 4AX 0.9435
64 DMG 0.9430
65 SAR 0.9420
66 F50 0.9413
67 KG7 0.9404
68 MLM 0.9401
69 MLA 0.9398
70 HSL 0.9395
71 HVB 0.9390
72 BRP 0.9386
73 GBL 0.9380
74 9A4 0.9380
75 BUB 0.9380
76 J3K 0.9377
77 3HR 0.9375
78 HLT 0.9372
79 GOL 0.9357
80 BXA 0.9351
81 EGD 0.9346
82 KSW 0.9344
83 61G 0.9342
84 3HL 0.9341
85 PXO 0.9340
86 ATQ 0.9340
87 MRY 0.9330
88 AAE 0.9325
89 3ZS 0.9318
90 TSZ 0.9315
91 CP2 0.9314
92 AGU 0.9308
93 7EX 0.9297
94 MEU 0.9296
95 6SP 0.9288
96 IPH 0.9288
97 ATO 0.9284
98 SLP 0.9274
99 BNZ 0.9274
100 NHY 0.9268
101 3GR 0.9266
102 MGX 0.9263
103 C5J 0.9261
104 A2Q 0.9261
105 ETF 0.9260
106 HV2 0.9254
107 1CB 0.9239
108 XAP 0.9233
109 B20 0.9231
110 3MT 0.9218
111 DMI 0.9213
112 23W 0.9209
113 CHT 0.9207
114 0PY 0.9204
115 P1R 0.9193
116 DTI 0.9193
117 MTG 0.9191
118 1BP 0.9189
119 NMU 0.9188
120 2HA 0.9181
121 DTL 0.9176
122 LER 0.9176
123 D2P 0.9167
124 PHZ 0.9142
125 3CL 0.9135
126 ITU 0.9132
127 GXV 0.9128
128 3TR 0.9113
129 2IM 0.9111
130 2AI 0.9102
131 V1L 0.9099
132 1SP 0.9096
133 HOW 0.9093
134 192 0.9090
135 AMT 0.9088
136 MZ0 0.9079
137 P2D 0.9076
138 L60 0.9076
139 CYH 0.9074
140 TCV 0.9073
141 CEJ 0.9068
142 HSW 0.9063
143 MR3 0.9055
144 BEW 0.9053
145 CXL 0.9052
146 93B 0.9049
147 3ZQ 0.9040
148 CAQ 0.9040
149 2MZ 0.9040
150 4MZ 0.9039
151 1MZ 0.9038
152 2HE 0.9037
153 HAI 0.9030
154 L89 0.9027
155 5MP 0.9027
156 9PO 0.9023
157 76X 0.9018
158 8FH 0.9013
159 FP2 0.9011
160 1AN 0.9006
161 2AF 0.9004
162 2HP 0.9003
163 FMS 0.8998
164 CNH 0.8997
165 40O 0.8996
166 03S 0.8991
167 93Q 0.8985
168 ETM 0.8985
169 DTU 0.8984
170 SSN 0.8978
171 OXE 0.8974
172 5KX 0.8972
173 P7I 0.8965
174 92Z 0.8960
175 HRZ 0.8960
176 MZY 0.8960
177 24T 0.8957
178 DPR 0.8956
179 HVK 0.8956
180 HPY 0.8955
181 PRO 0.8954
182 938 0.8952
183 2AP 0.8951
184 8LG 0.8950
185 LGA 0.8949
186 DCD 0.8942
187 J1Z 0.8941
188 NVI 0.8940
189 TFB 0.8938
190 2CH 0.8936
191 VAL 0.8935
192 3AP 0.8932
193 MBN 0.8932
194 URA 0.8924
195 BAE 0.8918
196 JZ6 0.8917
197 285 0.8916
198 DTT 0.8914
199 8X3 0.8913
200 26D 0.8913
201 PRS 0.8912
202 280 0.8910
203 HTS 0.8910
204 TRI 0.8910
205 HYN 0.8909
206 PZO 0.8907
207 IMD 0.8904
208 4AP 0.8903
209 WOT 0.8900
210 HSE 0.8888
211 PRI 0.8887
212 ODV 0.8886
213 BYZ 0.8885
214 GXE 0.8883
215 PYZ 0.8882
216 TFS 0.8880
217 ICN 0.8879
218 6X8 0.8879
219 TBU 0.8874
220 POA 0.8871
221 2PC 0.8867
222 TAU 0.8865
223 TAN 0.8865
224 AKB 0.8864
225 H3M 0.8863
226 ES3 0.8862
227 IQ0 0.8860
228 JZ0 0.8859
229 HUH 0.8858
230 VSO 0.8855
231 4DX 0.8854
232 YAN 0.8848
233 TMO 0.8848
234 HCS 0.8846
235 FCN 0.8836
236 RP7 0.8834
237 E60 0.8832
238 ALO 0.8829
239 DUC 0.8825
240 273 0.8822
241 MSF 0.8817
242 CRS 0.8816
243 T2C 0.8812
244 2PA 0.8812
245 PUT 0.8807
246 TB0 0.8796
247 GB 0.8793
248 HHN 0.8790
249 BVG 0.8789
250 4XX 0.8788
251 TMZ 0.8777
252 YHO 0.8776
253 XIX 0.8773
254 2EZ 0.8767
255 BVC 0.8767
256 MMU 0.8760
257 8CL 0.8751
258 HGW 0.8747
259 RCO 0.8746
260 CSS 0.8738
261 LG3 0.8734
262 HVQ 0.8724
263 CYT 0.8709
264 ISU 0.8705
265 PAE 0.8704
266 25T 0.8701
267 OSM 0.8699
268 LG5 0.8693
269 4JU 0.8691
270 EDO 0.8683
271 JBN 0.8681
272 PIH 0.8680
273 TTO 0.8671
274 IDH 0.8668
275 MAK 0.8665
276 RSF 0.8661
277 FOA 0.8660
278 MMQ 0.8658
279 NCM 0.8657
280 ECE 0.8652
281 CP 0.8642
282 1DH 0.8639
283 3SY 0.8636
284 TMT 0.8630
285 PYC 0.8623
286 DZZ 0.8614
287 284 0.8614
288 TZZ 0.8611
289 BRJ 0.8605
290 TP5 0.8597
291 MTD 0.8597
292 IHG 0.8595
293 2MH 0.8595
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IUP; Ligand: ALQ; 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: 1iup.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1iup.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1iup.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1iup.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1iup.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1iup.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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