Receptor
PDB id Resolution Class Description Source Keywords
1UKA 1.7 Å EC: 3.7.1.9 CRYSTAL STRUCTURE OF A META-CLEAVAGE PRODUCT HYDROLASE (CUMD) COMPLEXED WITH (S)-2-METHYLBUTYRATE 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.: A SERIES OF CRYSTAL STRUCTURES OF A META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) COMPLEXED WITH VARIOUS CLEAVAGE PRODUCTS BIOSCI.BIOTECHNOL.BIOCHEM. V. 69 491 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SMB A:1300;
 Valid;
 none;
 submit data
102.132 C5 H10 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: SMB; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 SMB 1 1
2 PPI 0.5 0.642857
3 ALQ 0.5 0.615385
4 39J 0.5 0.666667
5 IVA 0.409091 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: SMB; Similar ligands found: 375
No: Ligand Similarity coefficient
1 DE2 1.0000
2 CYS 1.0000
3 SER 1.0000
4 2KT 1.0000
5 KG7 1.0000
6 ABA 0.9991
7 DGY 0.9920
8 DXX 0.9918
9 3PY 0.9913
10 HUI 0.9889
11 2RA 0.9834
12 HIU 0.9829
13 DSN 0.9827
14 DBB 0.9757
15 2OP 0.9751
16 ALA 0.9699
17 C2N 0.9696
18 LAC 0.9687
19 1AC 0.9661
20 OXL 0.9649
21 ITU 0.9643
22 THR 0.9641
23 A3B 0.9640
24 IPH 0.9625
25 BAL 0.9612
26 MB3 0.9612
27 OXM 0.9605
28 BUA 0.9605
29 KSW 0.9605
30 SSN 0.9597
31 03W 0.9596
32 DTL 0.9590
33 ASP 0.9582
34 OXD 0.9577
35 PYR 0.9571
36 DAL 0.9557
37 NAK 0.9555
38 MRY 0.9552
39 BUB 0.9550
40 HBR 0.9549
41 23W 0.9544
42 DCY 0.9525
43 CEJ 0.9520
44 PYM 0.9516
45 ALO 0.9515
46 SYN 0.9515
47 BAQ 0.9512
48 NVI 0.9510
49 AKB 0.9509
50 GOL 0.9500
51 2IM 0.9499
52 VAL 0.9494
53 MMZ 0.9490
54 CXL 0.9489
55 HCS 0.9488
56 HSE 0.9486
57 TAY 0.9480
58 CYH 0.9476
59 TF4 0.9476
60 GXV 0.9476
61 BUO 0.9469
62 DAB 0.9467
63 ATQ 0.9459
64 NVA 0.9445
65 FW5 0.9444
66 MLA 0.9434
67 BAE 0.9432
68 PPF 0.9431
69 BMD 0.9430
70 BVC 0.9429
71 HAI 0.9427
72 2HA 0.9427
73 MLI 0.9426
74 ABN 0.9424
75 280 0.9423
76 LER 0.9421
77 MAK 0.9419
78 KIV 0.9416
79 192 0.9408
80 3OH 0.9408
81 3ZQ 0.9408
82 MZ0 0.9407
83 A2Q 0.9405
84 282 0.9402
85 SAR 0.9401
86 NIS 0.9397
87 GBL 0.9394
88 AMC 0.9393
89 HVQ 0.9391
90 CHT 0.9390
91 BUQ 0.9386
92 3GR 0.9386
93 HPY 0.9379
94 PRI 0.9373
95 AOA 0.9367
96 C5J 0.9367
97 BU4 0.9364
98 7EX 0.9364
99 MTG 0.9363
100 40O 0.9360
101 DMG 0.9356
102 URA 0.9355
103 FPI 0.9351
104 9X7 0.9348
105 6SP 0.9342
106 HBS 0.9342
107 ABU 0.9334
108 26D 0.9334
109 3HL 0.9327
110 93B 0.9323
111 V1L 0.9322
112 HGY 0.9322
113 SIN 0.9314
114 9YL 0.9311
115 L60 0.9311
116 BVG 0.9309
117 HSL 0.9308
118 ICN 0.9308
119 1CB 0.9307
120 ODV 0.9303
121 HGQ 0.9299
122 CRS 0.9292
123 HDA 0.9288
124 278 0.9280
125 BTL 0.9280
126 4AX 0.9277
127 DCD 0.9274
128 DZZ 0.9270
129 1DU 0.9269
130 EGD 0.9266
131 SLP 0.9258
132 2PC 0.9256
133 MEU 0.9255
134 MBN 0.9254
135 DTU 0.9254
136 HZP 0.9251
137 NBE 0.9246
138 IDH 0.9245
139 GXE 0.9241
140 MAE 0.9237
141 3HR 0.9235
142 H3M 0.9233
143 285 0.9226
144 TTO 0.9226
145 APY 0.9216
146 PYJ 0.9213
147 D2P 0.9213
148 69O 0.9213
149 4JU 0.9212
150 DTT 0.9210
151 AC5 0.9210
152 E60 0.9206
153 3AP 0.9205
154 2HE 0.9205
155 P2D 0.9203
156 WOT 0.9203
157 GOA 0.9202
158 TFB 0.9201
159 2AP 0.9196
160 XPO 0.9194
161 4AP 0.9190
162 LEA 0.9189
163 4DX 0.9189
164 AAE 0.9185
165 HVK 0.9184
166 ECE 0.9183
167 HRZ 0.9179
168 2MH 0.9176
169 OHG 0.9176
170 CNH 0.9175
171 HV2 0.9173
172 CSS 0.9173
173 LGA 0.9169
174 DTI 0.9166
175 284 0.9165
176 IHG 0.9164
177 HHN 0.9160
178 ETF 0.9160
179 FJO 0.9160
180 9PO 0.9147
181 COM 0.9146
182 PRO 0.9143
183 ASN 0.9141
184 8CL 0.9139
185 HSW 0.9134
186 F3V 0.9134
187 23B 0.9132
188 2EZ 0.9129
189 9TY 0.9124
190 R2B 0.9122
191 R1X 0.9122
192 PUT 0.9122
193 XAP 0.9121
194 DUC 0.9118
195 FAH 0.9116
196 TB0 0.9111
197 1SP 0.9108
198 HAE 0.9107
199 51F 0.9101
200 HYN 0.9097
201 CRN 0.9097
202 TAU 0.9096
203 PYZ 0.9096
204 24T 0.9094
205 OAA 0.9091
206 3ZS 0.9087
207 ETM 0.9084
208 EDG 0.9083
209 TAN 0.9079
210 AMT 0.9078
211 PAE 0.9077
212 IMR 0.9073
213 WTZ 0.9068
214 MSF 0.9068
215 PRS 0.9068
216 ISU 0.9068
217 25T 0.9065
218 4MZ 0.9060
219 GLY 0.9057
220 BYZ 0.9057
221 EFS 0.9051
222 9CL 0.9051
223 HLT 0.9050
224 DAS 0.9049
225 LMR 0.9048
226 MLM 0.9048
227 VSO 0.9046
228 3BB 0.9045
229 5MP 0.9040
230 5Y9 0.9040
231 HSM 0.9038
232 ILE 0.9034
233 3MT 0.9034
234 5KX 0.9034
235 TB6 0.9033
236 NIE 0.9031
237 3TR 0.9029
238 CP 0.9028
239 POA 0.9020
240 ES3 0.9019
241 QFH 0.9018
242 1AB 0.9016
243 SGL 0.9015
244 JZ6 0.9015
245 GAG 0.9012
246 HY3 0.9011
247 RCO 0.9009
248 MMU 0.9007
249 2A1 0.9003
250 THE 0.9003
251 273 0.9003
252 R3W 0.8998
253 RSF 0.8998
254 IQ0 0.8995
255 ICC 0.8992
256 1MZ 0.8992
257 YHO 0.8988
258 LG3 0.8986
259 FUM 0.8983
260 2MZ 0.8981
261 MLT 0.8980
262 GLV 0.8975
263 CYT 0.8974
264 ITN 0.8970
265 FLA 0.8969
266 3CH 0.8964
267 BXO 0.8963
268 FCN 0.8960
269 TZZ 0.8959
270 HOW 0.8958
271 BVF 0.8950
272 VAH 0.8948
273 CIZ 0.8942
274 F50 0.8940
275 LG5 0.8939
276 XIX 0.8937
277 MR3 0.8937
278 B3R 0.8929
279 COI 0.8929
280 HHQ 0.8926
281 2AI 0.8925
282 DMI 0.8922
283 9A4 0.8922
284 2DR 0.8918
285 NCM 0.8915
286 P7I 0.8915
287 DPR 0.8912
288 AHR 0.8909
289 8FH 0.8908
290 MMQ 0.8901
291 60P 0.8900
292 HEW 0.8899
293 AKR 0.8895
294 2A3 0.8894
295 CIG 0.8892
296 T2C 0.8892
297 8GF 0.8891
298 4H2 0.8889
299 BRP 0.8887
300 RIB 0.8877
301 4HA 0.8876
302 HYP 0.8873
303 61G 0.8872
304 CMS 0.8872
305 LDU 0.8872
306 M3T 0.8871
307 MET 0.8868
308 IOM 0.8863
309 HVB 0.8861
310 8X3 0.8859
311 TAR 0.8857
312 DCL 0.8857
313 NXA 0.8848
314 TSZ 0.8847
315 LEU 0.8841
316 O7U 0.8829
317 H95 0.8829
318 PCA 0.8827
319 9SB 0.8826
320 IPU 0.8824
321 3CL 0.8820
322 NMG 0.8817
323 OXQ 0.8802
324 TEO 0.8801
325 4SD 0.8800
326 YCP 0.8800
327 PXO 0.8796
328 40E 0.8794
329 HX2 0.8791
330 GBD 0.8791
331 JYD 0.8789
332 2RH 0.8789
333 98J 0.8786
334 4MV 0.8779
335 PE9 0.8773
336 NBN 0.8772
337 AGU 0.8770
338 ETX 0.8769
339 VX 0.8757
340 GG6 0.8756
341 1BP 0.8753
342 FUB 0.8743
343 MGX 0.8741
344 NMU 0.8729
345 RP7 0.8725
346 ROR 0.8718
347 NHY 0.8712
348 3SY 0.8708
349 OPE 0.8702
350 CP2 0.8702
351 AML 0.8687
352 KMT 0.8680
353 SAT 0.8678
354 PBE 0.8676
355 AZF 0.8674
356 ICF 0.8674
357 13D 0.8673
358 PAF 0.8670
359 XLS 0.8665
360 MSE 0.8663
361 RUU 0.8662
362 BBU 0.8659
363 S0H 0.8656
364 2CO 0.8639
365 XUL 0.8627
366 ATO 0.8626
367 UY7 0.8622
368 UYA 0.8619
369 DPF 0.8612
370 32O 0.8610
371 XBT 0.8600
372 MPD 0.8593
373 H76 0.8593
374 TCV 0.8590
375 ORN 0.8587
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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