Receptor
PDB id Resolution Class Description Source Keywords
1UK9 1.8 Å EC: 3.7.1.9 CRYSTAL STRUCTURE OF A META-CLEAVAGE PRODUCT HYDROLASE (CUMD) COMPLEXED WITH ISOVALERATE 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
IVA 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: IVA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 IVA 1 1
2 3HL 0.631579 0.611111
3 3HR 0.631579 0.611111
4 COI 0.571429 0.631579
5 4MV 0.5 0.8125
6 PPI 0.444444 0.714286
7 ALQ 0.444444 0.692308
8 2RH 0.434783 0.684211
9 SMB 0.409091 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: IVA; Similar ligands found: 395
No: Ligand Similarity coefficient
1 DMG 1.0000
2 MLI 1.0000
3 MLA 1.0000
4 AAE 0.9950
5 MLM 0.9945
6 C5J 0.9945
7 P2D 0.9901
8 IPU 0.9822
9 HV2 0.9770
10 BAL 0.9660
11 2HE 0.9650
12 ALO 0.9625
13 CP 0.9591
14 NMG 0.9580
15 IHG 0.9578
16 BU4 0.9577
17 ABU 0.9576
18 EGD 0.9574
19 THR 0.9569
20 POA 0.9565
21 AKB 0.9559
22 PRO 0.9554
23 MPD 0.9553
24 S0H 0.9543
25 BUA 0.9530
26 PCT 0.9529
27 MAE 0.9526
28 SIN 0.9523
29 DPR 0.9521
30 2PC 0.9521
31 BUB 0.9516
32 PAE 0.9510
33 BUQ 0.9502
34 BAE 0.9501
35 CHT 0.9499
36 3PY 0.9499
37 TB6 0.9494
38 LAC 0.9489
39 TFB 0.9486
40 VAL 0.9486
41 OXL 0.9483
42 CYS 0.9481
43 273 0.9474
44 KG7 0.9474
45 PPF 0.9468
46 PRS 0.9464
47 T2C 0.9464
48 DCL 0.9463
49 3BB 0.9461
50 SAT 0.9456
51 SAR 0.9452
52 PYC 0.9452
53 H95 0.9451
54 MAK 0.9450
55 KIV 0.9447
56 BMD 0.9443
57 DSN 0.9441
58 NVI 0.9435
59 HDA 0.9431
60 SER 0.9426
61 TZC 0.9423
62 SSN 0.9417
63 7VD 0.9410
64 IQ0 0.9407
65 BVC 0.9405
66 DBB 0.9404
67 JBN 0.9403
68 ALA 0.9398
69 BXO 0.9384
70 XAP 0.9382
71 MRY 0.9380
72 MTG 0.9380
73 192 0.9380
74 ITU 0.9379
75 2KT 0.9374
76 FUM 0.9371
77 LEA 0.9370
78 CEJ 0.9367
79 2OP 0.9364
80 DXX 0.9362
81 FCN 0.9357
82 PUT 0.9320
83 1AC 0.9320
84 TAU 0.9319
85 FW5 0.9318
86 C2N 0.9317
87 MSF 0.9311
88 TAY 0.9298
89 PYR 0.9290
90 SMV 0.9289
91 HX2 0.9288
92 DSS 0.9285
93 ODV 0.9279
94 A8C 0.9279
95 DTL 0.9274
96 HSE 0.9273
97 ILE 0.9268
98 03W 0.9268
99 DGY 0.9268
100 MZW 0.9262
101 AOA 0.9255
102 1KA 0.9252
103 3OH 0.9249
104 P7I 0.9245
105 HBR 0.9243
106 HCS 0.9241
107 39J 0.9241
108 DAL 0.9241
109 OXM 0.9236
110 2RA 0.9234
111 OXD 0.9234
112 HIU 0.9232
113 C21 0.9231
114 THE 0.9229
115 SLP 0.9228
116 A20 0.9227
117 9YL 0.9222
118 JAB 0.9220
119 1SP 0.9220
120 A3B 0.9216
121 HVQ 0.9213
122 HBS 0.9207
123 FOA 0.9207
124 265 0.9196
125 CSS 0.9195
126 69O 0.9194
127 TP5 0.9189
128 ABN 0.9189
129 PAH 0.9188
130 PCA 0.9175
131 XPO 0.9163
132 DCY 0.9162
133 4HA 0.9161
134 SGL 0.9160
135 CRS 0.9159
136 1DU 0.9158
137 9X7 0.9157
138 8X3 0.9157
139 PRI 0.9155
140 MZ0 0.9155
141 UY7 0.9154
142 HUI 0.9152
143 DE2 0.9150
144 ISU 0.9148
145 LER 0.9146
146 ETX 0.9143
147 VAH 0.9142
148 BTL 0.9141
149 FJO 0.9139
150 OPE 0.9138
151 VX 0.9138
152 URA 0.9137
153 23W 0.9136
154 HBX 0.9134
155 ABA 0.9134
156 HYP 0.9134
157 SYN 0.9131
158 NAK 0.9121
159 TZL 0.9117
160 ZBT 0.9117
161 HY3 0.9116
162 AC5 0.9111
163 BAM 0.9110
164 LLQ 0.9108
165 GLY ALA 0.9107
166 HSM 0.9099
167 QFH 0.9098
168 284 0.9095
169 PE9 0.9094
170 1DQ 0.9093
171 PGA 0.9090
172 E60 0.9088
173 NCA 0.9088
174 3SS 0.9086
175 XYL 0.9084
176 RB5 0.9084
177 24T 0.9082
178 BEZ 0.9079
179 GOL 0.9078
180 JZ5 0.9078
181 EFS 0.9077
182 GBD 0.9075
183 HZP 0.9070
184 MMQ 0.9068
185 NBZ 0.9066
186 UYA 0.9065
187 BEN 0.9065
188 2IM 0.9065
189 IZC 0.9058
190 IDH 0.9058
191 5AC 0.9057
192 LMR 0.9056
193 BVG 0.9056
194 OXQ 0.9056
195 YCP 0.9056
196 RSF 0.9055
197 ETM 0.9054
198 GAG 0.9053
199 PZA 0.9051
200 WTZ 0.9049
201 23B 0.9048
202 DUC 0.9044
203 NBN 0.9042
204 OAA 0.9041
205 40E 0.9040
206 6PC 0.9038
207 POP 0.9034
208 PIS 0.9033
209 FLA 0.9028
210 AMC 0.9026
211 IPH 0.9025
212 PPV 0.9023
213 A2Q 0.9023
214 MRZ 0.9021
215 AML 0.9021
216 ITN 0.9021
217 DTU 0.9020
218 2EZ 0.9019
219 XBT 0.9017
220 FPI 0.9017
221 V1L 0.9016
222 60P 0.9013
223 NIO 0.9009
224 COM 0.9008
225 CIZ 0.9000
226 14J 0.8996
227 3Q7 0.8996
228 GG6 0.8995
229 TFS 0.8993
230 ASN 0.8991
231 SS1 0.8990
232 CRN 0.8987
233 APY 0.8986
234 CXL 0.8985
235 HGY 0.8985
236 DTT 0.8981
237 9A7 0.8979
238 2MH 0.8978
239 TF4 0.8978
240 SS2 0.8977
241 CMS 0.8972
242 54D 0.8971
243 MLT 0.8969
244 OHG 0.8969
245 H3M 0.8968
246 NXA 0.8967
247 QSC 0.8966
248 PYM 0.8962
249 FQI 0.8960
250 XLS 0.8958
251 LEU 0.8956
252 CRD 0.8954
253 NBE 0.8954
254 IT2 0.8953
255 UNU 0.8950
256 3GR 0.8948
257 FBJ 0.8944
258 ASP 0.8943
259 M6W 0.8942
260 BUO 0.8941
261 J1Z 0.8938
262 TZE 0.8936
263 IOM 0.8935
264 93B 0.8932
265 2PN 0.8930
266 4JU 0.8929
267 BAQ 0.8928
268 CYH 0.8927
269 HPY 0.8920
270 13D 0.8915
271 B24 0.8913
272 MEU 0.8910
273 M58 0.8909
274 PBC 0.8906
275 HYN 0.8906
276 L60 0.8906
277 RBL 0.8904
278 3CL 0.8896
279 9SB 0.8894
280 XRG 0.8889
281 IDM 0.8888
282 UGC 0.8882
283 25T 0.8881
284 RCO 0.8880
285 HSW 0.8879
286 TEO 0.8875
287 BNS 0.8874
288 1CB 0.8874
289 NIS 0.8872
290 HLT 0.8867
291 282 0.8867
292 TLA 0.8867
293 PY7 0.8864
294 XUL 0.8864
295 ORN 0.8862
296 ATQ 0.8859
297 98J 0.8858
298 JYD 0.8856
299 PYJ 0.8853
300 2HA 0.8849
301 PAF 0.8844
302 1MR 0.8840
303 DAS 0.8836
304 9A4 0.8832
305 7EX 0.8830
306 GLY 0.8825
307 GOA 0.8823
308 FAH 0.8822
309 3CH 0.8815
310 HAI 0.8807
311 VGL 0.8800
312 BP9 0.8800
313 51F 0.8799
314 GLV 0.8799
315 NIE 0.8790
316 I2M 0.8786
317 F3V 0.8779
318 MMU 0.8778
319 AKR 0.8778
320 2CO 0.8776
321 SRT 0.8772
322 ECE 0.8770
323 HIS 0.8770
324 D2P 0.8764
325 MDN 0.8763
326 NTN 0.8759
327 6SP 0.8756
328 URF 0.8754
329 G2H 0.8754
330 GXE 0.8751
331 285 0.8750
332 9X6 0.8744
333 AC0 0.8743
334 9CL 0.8743
335 HVB 0.8742
336 5Y9 0.8738
337 PXO 0.8738
338 PKU 0.8726
339 2A1 0.8720
340 LDU 0.8717
341 CXF 0.8716
342 MET 0.8715
343 SPV 0.8713
344 RSO 0.8711
345 7WG 0.8702
346 0CL 0.8699
347 ICC 0.8697
348 1DV 0.8695
349 TAR 0.8690
350 PYF 0.8689
351 ICN 0.8687
352 KPL 0.8687
353 BHO 0.8685
354 URP 0.8680
355 MPI 0.8679
356 IND 0.8671
357 RUU 0.8671
358 4DX 0.8667
359 HRZ 0.8665
360 BZI 0.8664
361 280 0.8662
362 JZ9 0.8661
363 3ZQ 0.8656
364 PLQ 0.8655
365 LZ1 0.8652
366 4MZ 0.8650
367 0R1 0.8644
368 0CT 0.8644
369 BBU 0.8643
370 DEN 0.8641
371 PEP 0.8638
372 GXV 0.8638
373 MXN 0.8631
374 OXE 0.8629
375 NMU 0.8615
376 DA1 0.8613
377 3MT 0.8610
378 ISZ 0.8610
379 HQE 0.8609
380 BZF 0.8601
381 O7U 0.8591
382 F50 0.8587
383 13P 0.8586
384 TH0 0.8582
385 PMB 0.8575
386 2A3 0.8558
387 1AB 0.8553
388 MGX 0.8553
389 GLY GLY 0.8543
390 1XX 0.8540
391 DQY 0.8537
392 MCT 0.8536
393 AMT 0.8527
394 F9P 0.8519
395 1BP 0.8516
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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