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Receptor
PDB id Resolution Class Description Source Keywords
1xmy 2.4 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROLIPRAM HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROLIPRAM (R)-ROLIPRAM HYDRO
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1002;
B:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ROL A:101;
B:102;
Valid;
Valid;
none;
none;
ic50 = 0.57 uM
275.343 C16 H21 N O3 COc1c...
ZN A:1001;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XMY 2.4 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROLIPRAM HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROLIPRAM (R)-ROLIPRAM HYDRO
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1XMY ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1XMY ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1XMY ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ROL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ROL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XMY; Ligand: ROL; Similar sites found with APoc: 389
This union binding pocket(no: 1) in the query (biounit: 1xmy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1L0I PSR None
2 5NNT DPV None
3 4WG0 CHD None
4 2AMT GPP None
5 5Y02 HBX None
6 4F4S EFO None
7 4XDA ADP 0.970874
8 3NHT U46 1.01351
9 4F06 PHB 1.07817
10 4LY9 1YY 1.25628
11 4LY9 S6P 1.25628
12 3VSS FRU 1.25628
13 4C2X NHW 1.25628
14 3COW 52H 1.3289
15 5UWA 8ND 1.47783
16 6C1R EFD 1.75879
17 2WR1 NAG 1.75879
18 4BNU 9KQ 1.85874
19 4G8R 96P 1.8617
20 4OKZ 3E9 1.91781
21 2I0G I0G 1.94553
22 5X3R 7Y3 1.95122
23 3E7O 35F 2.01005
24 5IM3 DTP 2.01005
25 2XCG XCG 2.01005
26 4W97 UCA 2.01005
27 4U63 FAD 2.01005
28 4JE7 BB2 2.03046
29 1IYK MYA 2.04082
30 3V66 D3A 2.05882
31 1BUC CAA 2.08877
32 3BEJ MUF 2.10084
33 2C9E PID 2.14067
34 3OKI OKI 2.14592
35 4K38 SAM 2.16216
36 4JZX 476 2.20994
37 4OIV XX9 2.21239
38 2PX6 DH9 2.21519
39 4H6Q TFB 2.24359
40 5NM7 GLY 2.25564
41 1J78 OLA 2.26131
42 5U97 PIT 2.26131
43 3HP9 CF1 2.26131
44 5LOF 70R 2.26131
45 3GQT UFO 2.26131
46 3E8T UQ8 2.27273
47 1YOK P6L 2.34375
48 4QVX 3CQ 2.39521
49 3STD MQ0 2.42424
50 1YMT DR9 2.43902
51 1KZN CBN 2.43902
52 4QJR PIZ 2.44898
53 5JF2 SF7 2.45098
54 1UBY DMA 2.45232
55 2HFP NSI 2.48227
56 1ZDT PEF 2.48963
57 2GJ3 FAD 2.5
58 1YP0 PEF 2.51046
59 1IID NHM 2.51256
60 3TDC 0EU 2.51256
61 2OBD PCW 2.51256
62 3LN0 52B 2.51256
63 6B21 C9V 2.51256
64 3LDW ZOL 2.52525
65 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 2.52708
66 5A8E XTK 2.53968
67 5N5U 7N8 2.54777
68 3FUR Z12 2.57353
69 4TWP AXI 2.58303
70 3G9E RO7 2.58303
71 4O4Z N2O 2.5974
72 4U0S ADP 2.61628
73 4LPG 1MV 2.66667
74 3D72 FAD 2.68456
75 2OKL BB2 2.7027
76 4RKK GLC GLC GLC GLC GLC GLC 2.71084
77 1LQY BB2 2.71739
78 4V3I ASP LEU THR ARG PRO 2.72374
79 1TMX HGX 2.73038
80 2PFC PLM 2.73224
81 2AX9 BHM 2.73438
82 2HZL PYR 2.73973
83 2XXP DSL 2.76382
84 4Q86 AMP 2.76382
85 3RS8 ALA TRP LEU PHE GLU ALA 2.76382
86 1OLM VTQ 2.76382
87 4TV1 36M 2.78884
88 4KBS PX2 2.7907
89 5V3Y 5V8 2.7972
90 1R6N 434 2.8436
91 1RDT L79 2.89256
92 6A5Y 9R0 2.94118
93 6A5Y 9CR 2.94118
94 1FM9 9CR 2.94118
95 6BYM HC3 2.95567
96 5XJ7 87O 2.98507
97 4POJ 2VP 3.0303
98 4M8E 29V 3.0303
99 5Y79 3PG 3.03951
100 1PZO CBT 3.04183
101 4B7P 9UN 3.04348
102 3VHZ SOG 3.05344
103 1NU4 MLA 3.09278
104 1YUC EPH 3.13725
105 2EI4 22B 3.16206
106 6BR8 6OU 3.1746
107 6BR8 PGV 3.1746
108 5TO8 7FM 3.19149
109 1WS1 BB2 3.20513
110 1ZDU P3A 3.26531
111 5UNJ RJW 3.26531
112 2RH1 CLR 3.26633
113 5OSW DIU 3.26633
114 4DV8 0LX 3.26633
115 5K7H IVC 3.26633
116 3QKD HI0 3.31492
117 2A1L PCW 3.33333
118 5N9T 8QQ 3.36134
119 3HB5 E2B 3.36391
120 3HB5 NAP 3.36391
121 2YNC YNC 3.38542
122 4R57 ACO 3.40909
123 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 3.4188
124 4EOX 0S5 3.44828
125 5HCN DAO 3.44828
126 1V0C ACO 3.46535
127 5M37 9SZ 3.47826
128 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.47826
129 5M36 9SZ 3.49345
130 3GZ9 D32 3.51759
131 1ZED PNP 3.51759
132 1ZPD CIT 3.51759
133 2YOO K2B 3.51759
134 3O01 DXC 3.57143
135 4F0B GDS 3.57143
136 2FP2 TSA 3.61446
137 5DCH 1YO 3.64583
138 2GWH PCI 3.69128
139 6CHP F0Y 3.72671
140 5LX9 OLB 3.76884
141 4DSG UDP 3.76884
142 4DSG FAD 3.76884
143 6CGN DA 3.76884
144 5LX9 OLA 3.76884
145 1BRW URA 3.76884
146 6ADI 9UO 3.76884
147 2FKW RG1 3.77358
148 4URX FK1 3.78378
149 3P7N FMN 3.87597
150 1S17 GNR 3.88889
151 5G3N X28 3.93701
152 2EW5 Y12 4.0201
153 4GBD MCF 4.0201
154 4ZW3 4S9 4.0201
155 5B4B LP5 4.03226
156 4RC8 STE 4.05405
157 6GL8 F3Q 4.06977
158 3AQT RCO 4.08163
159 4WUJ FMN 4.08163
160 2E2R 2OH 4.09836
161 5B0W 22B 4.12371
162 5V13 JH3 4.16667
163 1W3R PYR 4.16667
164 1I0B PEL 4.21687
165 5F1R 42O 4.21941
166 1K7L 544 4.27136
167 4QOM PYG 4.27136
168 1NP7 FAD 4.27136
169 4I90 CHT 4.29043
170 3JRS A8S 4.32692
171 2CIX CEJ 4.34783
172 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 4.36364
173 5IF4 6AK 4.40252
174 3KDJ A8S 4.45545
175 5MW4 5JU 4.49102
176 6ESN BWE 4.49438
177 5DLY 5D7 4.51128
178 4DJA FAD 4.52261
179 4DJA DLZ 4.52261
180 5OLK DTP 4.52261
181 5EHR 5OD 4.52261
182 5K52 OCD 4.5283
183 5K53 STE 4.58015
184 1NHZ 486 4.64286
185 3T50 FMN 4.6875
186 2Z7I 742 4.70588
187 3U3U EAH 4.72103
188 4DR9 BB2 4.77387
189 5W7D PX8 4.77387
190 4INB 1F6 4.79452
191 4E2J MOF 4.8
192 5D9J 0N8 4.81283
193 3GN8 DEX 4.81928
194 4RFM 3P6 4.88722
195 2VWA PTY 4.9505
196 4V1T ADP 5.02513
197 2C78 PUL 5.02513
198 3KXC PLM 5.06329
199 2ZFZ ARG 5.06329
200 4RHP PEF 5.10638
201 2ZCQ B65 5.11945
202 3ZJQ NCA 5.12821
203 1DMH LIO 5.14469
204 4UCC ZKW 5.15021
205 3WHB DCC 5.15464
206 5ERM 210 5.23416
207 3R9V DXC 5.24476
208 5IXK 6EW 5.26316
209 3VRV YSD 5.27638
210 4COL DTP 5.27638
211 4ZBR DIF 5.27638
212 4ZBR NPS 5.27638
213 2UW1 GVM 5.32544
214 4PGK Y69 5.32787
215 4GFD 0YB 5.36585
216 4OMJ 2TX 5.39568
217 3G5K BB2 5.46448
218 1UVC STE 5.49451
219 1XW6 GSH 5.50459
220 4NE2 SH2 5.52764
221 4OIC A8S 5.52764
222 2JC9 ADN 5.52764
223 5AAV GW5 5.55556
224 3N7H DE3 5.6
225 5LWY OLA 5.60748
226 5LWY OLB 5.60748
227 4OGQ 7PH 5.625
228 4OGQ 1O2 5.625
229 4OGQ 2WD 5.625
230 2P1C GG3 5.64103
231 2QE4 JJ3 5.64516
232 4B6C B5U 5.77889
233 4KVL PLM 5.77889
234 4CDN FAD 5.77889
235 1G27 BB1 5.95238
236 1OUK 084 6.01093
237 4LA7 A1O 6.21762
238 3N7S 3N7 6.25
239 1GNI OLA 6.28141
240 2E9L OLA 6.28141
241 2E9L BGC 6.28141
242 2E9L PLM 6.28141
243 5HM3 649 6.28141
244 5K7K 6RJ 6.28931
245 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 6.29921
246 3WCA FPS 6.30137
247 1DKF BMS 6.38298
248 1DKF OLA 6.38298
249 4CL6 7SB 6.43275
250 3QLM PLM 6.45161
251 1R5L VIV 6.48855
252 1EM6 CP4 6.53266
253 3T6E UQ9 6.53266
254 1YKD CMP 6.53266
255 2YI0 YI0 6.55022
256 3KP6 SAL 6.62252
257 5KAU RHQ 6.66667
258 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.68693
259 3W68 VIV 6.76692
260 4G31 0WH 6.78392
261 5V4R MGT 6.79012
262 4DXJ 0M9 6.90608
263 3KO0 TFP 6.93069
264 6FS0 E4W 6.97674
265 1M2Z BOG 7.00389
266 1M2Z DEX 7.00389
267 3ND6 ATP 7.01754
268 6BMS PLM 7.03812
269 2XSU PIE 7.05128
270 5MBC FMN 7.08215
271 5OCA 9QZ 7.14286
272 4F7E 0SH 7.14286
273 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 7.14286
274 3L9R L9R 7.14286
275 4XIZ LPP 7.14286
276 3ET3 ET1 7.19178
277 1XVB BHL 7.19794
278 5C1M OLC 7.2
279 5C1M CLR 7.2
280 3ET1 ET1 7.2165
281 3KDU NKS 7.22022
282 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 7.22222
283 2BIF BOG 7.28643
284 1KPG 16A 7.31707
285 1KPH 10A 7.31707
286 1JQ9 PHE LEU SER TYR LYS 7.43802
287 4NAT ADP 7.5
288 4NAT 2W5 7.5
289 6CB2 OLC 7.50853
290 2BCG GER 7.53769
291 5TVI MYR 7.6087
292 5AZC PGT 7.66667
293 1SR7 MOF 7.72201
294 4RYV ZEA 7.74194
295 4OAR 2S0 7.75194
296 2HKJ RDC 7.78894
297 3R1V AZB 7.87402
298 3KMZ EQO 7.89474
299 1P1M MET 8.0402
300 2C43 COA 8.04954
301 5VSM MET 8.1761
302 4ZGM 32M 8.19672
303 2BJ4 OHT 8.33333
304 5GM1 SAH 8.41751
305 2ALG DAO 8.69565
306 6CAY ERG 8.87574
307 4NKW PLO 9.10931
308 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.20502
309 3Q8G PEE 9.375
310 1Q1Y BB2 9.42408
311 5MTE BB2 9.48905
312 2BW7 APC 9.58904
313 3ZCB ATP 9.59596
314 3SFI 3SF 9.74576
315 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 9.86842
316 1BWO LPC 10
317 4P6X HCY 10.1961
318 5CHR 4NC 10.219
319 4O1Z MXM 10.3015
320 4P6W MOF 10.3175
321 1HK8 DGT 10.5528
322 5IKH 6BW 10.804
323 3SCM LGN 10.9272
324 3RUG DB6 10.9272
325 4WO4 JLS 11
326 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 11
327 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 11
328 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
329 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 11
330 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 11
331 3HUJ AGH 11.1111
332 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 11.1111
333 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 11.1111
334 5C9J DAO 11.1111
335 5WL1 CUY 11.1111
336 5WL1 D3D 11.1111
337 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 11.2245
338 3IIS PID 11.2583
339 2PR5 FMN 11.3636
340 2E3N 6CM 11.3725
341 3G08 FEE 11.5789
342 3QUZ QUV 11.5789
343 3RMK BML 12.0482
344 3SQP 3J8 12.0603
345 1FP1 HCC 12.0968
346 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 12.2449
347 5W7B MYR 12.766
348 6GG9 FMN 12.963
349 1JGS SAL 13.0435
350 4WVO 3UZ 13.2597
351 1N8V BDD 13.3929
352 2Y69 CHD 13.8158
353 4H07 IPH 14.2857
354 5UC4 83S 14.5455
355 5X5M 7YU 14.8148
356 2D5Z L35 15.0685
357 3D04 SAK 15.0943
358 4WGF HX2 17.0732
359 2QZT PLM 17.1171
360 5UGW GSH 17.7143
361 3JUQ AKD 17.8378
362 2WOR 2AN 18
363 5Z84 CHD 19.2661
364 5W97 CHD 19.2661
365 5ZCO CHD 19.2661
366 5ZCO PEK 19.2661
367 2DYR PEK 19.2661
368 2DYS PEK 19.2661
369 2DYS TGL 19.2661
370 5ZCO TGL 19.2661
371 5Z84 TGL 19.2661
372 2DYS PGV 19.2661
373 5ZCO PGV 19.2661
374 5Z84 PGV 19.2661
375 2DYR PGV 19.2661
376 2DYR TGL 19.2661
377 3E3U NVC 20.3046
378 5MWE TCE 24.6914
379 5CSD ACD 25.7862
380 3D78 NBB 27.7311
381 1EZV SMA 32.4324
382 1T0S BML 34.8837
383 3BJC WAN 36.4322
384 3QMK SGN IDS SGN IDS 36.4486
385 5G57 6M5 42.7778
386 5EDE 5M6 43.8095
387 3HR1 PF9 44.2105
388 4QGE 35O 45.7286
389 3TGE TGE 47.8528
Pocket No.: 2; Query (leader) PDB : 1XMY; Ligand: ROL; Similar sites found with APoc: 72
This union binding pocket(no: 2) in the query (biounit: 1xmy.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1UO5 PIH None
3 3DZT EAH 0.990099
4 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 1.64384
5 1MT1 AG2 1.76991
6 6A0S NDP 1.80723
7 5L7G 6QE 1.96721
8 2YJD YJD 2.08333
9 2WKQ FMN 2.10843
10 4OPC PGT 2.26131
11 5XJN 88L 2.51256
12 2Y31 SMQ 2.62172
13 3V49 PK0 2.63158
14 3HDY FAD 2.77078
15 3HDY GDU 2.77078
16 5OPM DTP 3.01508
17 1OPK P16 3.01508
18 3H0A D30 3.07018
19 5EK3 5PK 3.26633
20 2R40 EPH 3.38346
21 1Q7E MET 3.51759
22 4OYA 1VE 3.51759
23 1W96 S1A 3.51759
24 5NCB JZ3 3.76884
25 3ZLR X0B 3.79747
26 5CX6 CDP 4.0201
27 3NT6 COA 4.0201
28 6BVK EAV 4.19162
29 1XQP 8HG 4.29688
30 3E2M E2M 4.32432
31 5N26 CPT 4.3956
32 1Y4Z PCI 4.52261
33 5APK 76E 4.5283
34 5G5W R8C 4.64286
35 5NTW 98N 4.66926
36 2VQ5 HBA 4.97512
37 4RIF 3R2 5.01319
38 5NTP 98E 5.04202
39 4MGB XDH 5.09804
40 2BHW NEX 5.17241
41 5UR6 8KM 5.52486
42 3VPD CIT 6.04982
43 3SE5 ANP 6.09756
44 5J6A P46 6.28141
45 5JNN 6LM 6.31579
46 3GKJ HC3 6.46552
47 2FV5 541 6.51341
48 3ANP DAO 6.86275
49 4RW3 TDA 6.95364
50 4LSJ LSJ 6.97674
51 3E70 GDP 7.0122
52 1HG4 LPP 7.16846
53 4R38 RBF 8.57143
54 5HZ9 5M8 8.88889
55 2X5W K2B 9.54774
56 2BW7 ECS 9.58904
57 4M0R 644 9.799
58 3WUR O4B 10.5263
59 1N13 AG2 10.6195
60 5W7U GY8 10.6599
61 2QQC AG2 10.7143
62 5U98 1KX 11.1111
63 5C9J STE 11.1111
64 5JO1 6LM 11.8919
65 2HFK E4H 11.9122
66 2J8C U10 14.5907
67 2J8C SPO 14.5907
68 4ZB6 GDS 14.7982
69 2D5X L35 15.0685
70 1HBK MYR 16.8539
71 3JUQ AJD 17.8378
72 5X4Q 7Z6 19.1489
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