Receptor
PDB id Resolution Class Description Source Keywords
3O3O 2 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH (R)- HYDROXYISOCAPROATE CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2RH A:410;
 Valid;
 none;
 submit data
132.158 C6 H12 O3 CC(C)...
H2S B:387;
 Invalid;
 none;
 submit data
34.081 H2 S S
SF4 A:409;
B:386;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O3O 2 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH (R)- HYDROXYISOCAPROATE CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2RH; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 2RH 1 1
2 3LR 0.576923 0.695652
3 DGY 0.5 0.6
4 LAC 0.5 0.631579
5 2OP 0.5 0.631579
6 LMR 0.458333 0.652174
7 MLT 0.458333 0.652174
8 S2G 0.444444 0.652174
9 2HG 0.444444 0.652174
10 IVA 0.434783 0.684211
11 3HR 0.416667 0.666667
12 3HL 0.416667 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 2RH; Similar ligands found: 522
No: Ligand Similarity coefficient
1 OAA 0.9971
2 ASP 0.9821
3 DAS 0.9803
4 FUM 0.9801
5 COI 0.9768
6 SIN 0.9700
7 CRN 0.9683
8 LEU 0.9677
9 6PC 0.9634
10 TEO 0.9610
11 BEZ 0.9610
12 ASN 0.9606
13 HX2 0.9597
14 IOM 0.9594
15 CFI 0.9589
16 PBC 0.9585
17 BEN 0.9577
18 BAM 0.9571
19 PEP 0.9561
20 NCA 0.9556
21 PZI 0.9553
22 DYA 0.9551
23 40E 0.9542
24 GUA 0.9533
25 NIZ 0.9531
26 BHO 0.9530
27 4MV 0.9522
28 ISZ 0.9516
29 PZA 0.9516
30 NIO 0.9510
31 98J 0.9507
32 TLA 0.9503
33 UNU 0.9501
34 DQY 0.9495
35 UGC 0.9492
36 IHG 0.9475
37 SRT 0.9470
38 NTN 0.9470
39 NBZ 0.9469
40 SS2 0.9466
41 TZC 0.9463
42 GAB 0.9456
43 MAE 0.9449
44 3NT 0.9449
45 QSC 0.9443
46 14J 0.9442
47 FQI 0.9428
48 AKG 0.9427
49 BNS 0.9422
50 FAN 0.9416
51 M58 0.9412
52 PMB 0.9412
53 3HB 0.9412
54 GZ3 0.9409
55 CMS 0.9400
56 0V5 0.9396
57 PHB 0.9392
58 PGA 0.9391
59 NPO 0.9390
60 PAB 0.9373
61 SHF 0.9372
62 HSE 0.9371
63 PBZ 0.9366
64 OK7 0.9361
65 PHU 0.9360
66 DGL 0.9358
67 SS1 0.9349
68 HDA 0.9342
69 GLU 0.9341
70 OEG 0.9334
71 H95 0.9333
72 PEQ 0.9331
73 2PC 0.9331
74 AC6 0.9330
75 I1E 0.9327
76 K34 0.9327
77 PRO 0.9326
78 FB2 0.9324
79 PPR 0.9323
80 SPV 0.9323
81 53C 0.9322
82 P72 0.9322
83 9X7 0.9317
84 XRG 0.9314
85 PCA 0.9312
86 3AB 0.9311
87 JYD 0.9305
88 PYC 0.9305
89 HCS 0.9303
90 RSO 0.9300
91 S0H 0.9299
92 4CS 0.9298
93 YCP 0.9294
94 UYA 0.9286
95 IZC 0.9282
96 TZE 0.9279
97 OGA 0.9274
98 1Y6 0.9273
99 5AC 0.9271
100 HY1 0.9265
101 SAL 0.9265
102 VGL 0.9265
103 AL0 0.9263
104 QY9 0.9256
105 ABU 0.9256
106 JZ5 0.9255
107 NXA 0.9252
108 3SL 0.9252
109 NMJ 0.9250
110 4MA 0.9248
111 TFB 0.9245
112 MZW 0.9245
113 7N0 0.9243
114 OEM 0.9239
115 BE2 0.9236
116 NVA 0.9236
117 PAC 0.9230
118 SSN 0.9227
119 HBA 0.9226
120 1DQ 0.9225
121 271 0.9223
122 60P 0.9221
123 FOA 0.9221
124 HBD 0.9221
125 9YL 0.9220
126 2AS 0.9220
127 SD4 0.9219
128 X1S 0.9218
129 SYN 0.9218
130 DHB 0.9211
131 HSM 0.9209
132 HIO 0.9208
133 ORN 0.9207
134 DAB 0.9204
135 THE 0.9203
136 XBT 0.9202
137 TAR 0.9199
138 6NA 0.9199
139 MXN 0.9199
140 F9P 0.9198
141 ICF 0.9196
142 4NC 0.9194
143 ES6 0.9185
144 MET 0.9184
145 MPD 0.9183
146 GAG 0.9181
147 AC0 0.9179
148 FOC 0.9179
149 AHB 0.9178
150 TP5 0.9178
151 KMT 0.9175
152 LEA 0.9172
153 CXF 0.9172
154 JKE 0.9172
155 ITN 0.9170
156 MSE 0.9169
157 RNT 0.9168
158 NLE 0.9167
159 G3P 0.9165
160 69O 0.9165
161 ABN 0.9164
162 XLS 0.9162
163 RB5 0.9157
164 AC5 0.9155
165 9X6 0.9155
166 3OC 0.9154
167 PRS 0.9154
168 KOJ 0.9153
169 PYJ 0.9153
170 CP 0.9152
171 51F 0.9152
172 3SK 0.9151
173 5RG 0.9151
174 GTQ 0.9150
175 NMG 0.9149
176 7WG 0.9149
177 7VD 0.9149
178 1DU 0.9149
179 R67 0.9147
180 B24 0.9146
181 2CO 0.9144
182 CSS 0.9143
183 AKB 0.9143
184 DCL 0.9142
185 HBX 0.9142
186 MUC 0.9141
187 4VP 0.9141
188 8EZ 0.9140
189 TPA 0.9139
190 FEH 0.9138
191 BP9 0.9138
192 URP 0.9137
193 GGL 0.9135
194 PEA 0.9131
195 OPE 0.9130
196 RNS 0.9129
197 HL5 0.9128
198 PKU 0.9125
199 VAL 0.9124
200 PEL 0.9121
201 APY 0.9121
202 KMH 0.9120
203 3U4 0.9119
204 13P 0.9118
205 1SA 0.9117
206 C21 0.9117
207 LER 0.9117
208 SMV 0.9115
209 TZL 0.9112
210 KIV 0.9105
211 MLA 0.9099
212 1DJ 0.9098
213 FBJ 0.9097
214 PG3 0.9094
215 PLU 0.9093
216 XYL 0.9092
217 LLQ 0.9092
218 IT2 0.9092
219 VNJ 0.9092
220 RMN 0.9091
221 CEE 0.9090
222 5M0 0.9088
223 GLN 0.9087
224 MNN 0.9086
225 6M4 0.9086
226 JFJ 0.9085
227 1DV 0.9082
228 1P3 0.9082
229 ZBT 0.9079
230 51R 0.9077
231 TB6 0.9077
232 ACH 0.9076
233 HSO 0.9076
234 3HG 0.9075
235 OKG 0.9075
236 FW5 0.9074
237 XUL 0.9072
238 TSU 0.9072
239 GLY GLY 0.9071
240 ONL 0.9070
241 54G 0.9069
242 OHG 0.9065
243 HY3 0.9065
244 WCE 0.9065
245 ILE 0.9063
246 9CL 0.9062
247 FBM 0.9062
248 THR 0.9061
249 069 0.9061
250 23W 0.9061
251 FCN 0.9061
252 QDK 0.9059
253 1GP 0.9056
254 HTX 0.9056
255 M6W 0.9055
256 PCT 0.9055
257 SAT 0.9054
258 7A8 0.9052
259 PAE 0.9050
260 AMC 0.9050
261 0OC 0.9045
262 0VT 0.9040
263 G2H 0.9039
264 3HA 0.9037
265 DOB 0.9037
266 J9T 0.9036
267 R2B 0.9033
268 MAK 0.9033
269 UY7 0.9032
270 I4B 0.9029
271 GRO 0.9028
272 HYP 0.9027
273 2IT 0.9027
274 MED 0.9027
275 9TZ 0.9025
276 HIS 0.9025
277 OTR 0.9024
278 ZGL 0.9023
279 DBH 0.9022
280 FA0 0.9021
281 GLY ALA 0.9020
282 RB0 0.9017
283 GOJ 0.9017
284 SKG 0.9016
285 1WD 0.9016
286 DGN 0.9015
287 2RA 0.9013
288 URQ 0.9013
289 K6V 0.9013
290 3PP 0.9010
291 3YP 0.9007
292 MLI 0.9006
293 173 0.9000
294 YRL 0.8999
295 IPU 0.8999
296 FP1 0.8996
297 VKC 0.8995
298 8OZ 0.8995
299 FA1 0.8994
300 BNF 0.8994
301 54D 0.8993
302 XM0 0.8993
303 1SH 0.8992
304 PPV 0.8991
305 5FX 0.8989
306 GJZ 0.8987
307 DTL 0.8986
308 XCZ 0.8985
309 9ON 0.8983
310 49F 0.8983
311 2PG 0.8982
312 MLE 0.8978
313 EHM 0.8975
314 4SV 0.8974
315 MRY 0.8973
316 DSN 0.8972
317 GP9 0.8971
318 PIS 0.8970
319 717 0.8969
320 IXW 0.8967
321 G3H 0.8967
322 PAF 0.8964
323 MRZ 0.8963
324 DE5 0.8958
325 M4T 0.8958
326 URO 0.8957
327 AAE 0.8957
328 MDN 0.8956
329 HYA 0.8953
330 JAE 0.8953
331 JBN 0.8952
332 SPA 0.8949
333 PGH 0.8948
334 LYS 0.8948
335 GG6 0.8945
336 7WV 0.8945
337 A3B 0.8944
338 P2D 0.8943
339 6JN 0.8942
340 826 0.8942
341 CHT 0.8941
342 2KT 0.8941
343 282 0.8941
344 3M0 0.8939
345 1CO 0.8933
346 DAV 0.8933
347 A20 0.8928
348 T2C 0.8927
349 JZ7 0.8926
350 FCR 0.8926
351 R9M 0.8925
352 45L 0.8924
353 5MK 0.8922
354 3F0 0.8915
355 HZP 0.8911
356 SNE 0.8911
357 F60 0.8909
358 1AB 0.8909
359 C5J 0.8907
360 CYS 0.8904
361 POP 0.8903
362 6CS 0.8899
363 RBL 0.8898
364 DPF 0.8896
365 3PG 0.8895
366 SER 0.8895
367 GLO 0.8892
368 1SP 0.8890
369 3BU 0.8890
370 M45 0.8888
371 OSE 0.8887
372 6AI 0.8885
373 5H1 0.8885
374 HVQ 0.8883
375 14O 0.8880
376 ALA ALA 0.8879
377 SEP 0.8879
378 RIB 0.8878
379 FBA 0.8876
380 FUD 0.8875
381 A09 0.8873
382 BTL 0.8870
383 GBD 0.8870
384 4XR 0.8869
385 2PN 0.8869
386 AG2 0.8868
387 K6H 0.8867
388 GPJ 0.8865
389 DXX 0.8865
390 2AL 0.8865
391 FBW 0.8864
392 FK8 0.8862
393 COM 0.8859
394 PAH 0.8858
395 DAL DAL 0.8858
396 OXQ 0.8858
397 4SD 0.8855
398 PYF 0.8853
399 SGL 0.8852
400 DHS 0.8852
401 7MU 0.8849
402 BVC 0.8848
403 GYE 0.8847
404 4FA 0.8844
405 7BC 0.8843
406 ROR 0.8840
407 VAH 0.8839
408 DE2 0.8838
409 2K4 0.8833
410 8EW 0.8831
411 ABV 0.8831
412 DCY 0.8831
413 TAG 0.8829
414 BHH 0.8829
415 SOL 0.8823
416 XPO 0.8822
417 JAB 0.8821
418 AOS 0.8819
419 PSE 0.8817
420 129 0.8817
421 FJO 0.8813
422 HIU 0.8813
423 HDH 0.8809
424 XSP 0.8807
425 DBB 0.8807
426 SMN 0.8807
427 BUB 0.8806
428 8K2 0.8805
429 258 0.8805
430 LPK 0.8804
431 MEQ 0.8803
432 LNO 0.8800
433 2FT 0.8799
434 PY7 0.8797
435 3S5 0.8797
436 BE7 0.8796
437 SHO 0.8793
438 SMB 0.8789
439 C2B 0.8788
440 HE2 0.8787
441 AEF 0.8786
442 GLL 0.8784
443 SOR 0.8782
444 NYL 0.8781
445 DMG 0.8780
446 PO6 0.8779
447 KVP 0.8779
448 DMV 0.8777
449 5XB 0.8775
450 449 0.8772
451 PE9 0.8770
452 C2A 0.8769
453 PG0 0.8767
454 URS 0.8767
455 PSJ 0.8767
456 PUT 0.8767
457 ETM 0.8765
458 ALO 0.8765
459 KTA 0.8762
460 LDU 0.8761
461 M3H 0.8760
462 HPS 0.8758
463 RUU 0.8755
464 4LR 0.8753
465 SYM 0.8749
466 DTT 0.8746
467 AT3 0.8739
468 JZ9 0.8739
469 TAU 0.8738
470 QMP 0.8736
471 SDD 0.8736
472 AX7 0.8732
473 9RW 0.8731
474 03W 0.8726
475 23B 0.8722
476 3SS 0.8721
477 A8C 0.8719
478 MLM 0.8711
479 RM1 0.8707
480 8GL 0.8705
481 HHI 0.8704
482 IFM 0.8703
483 N6C 0.8702
484 4JM 0.8700
485 DYT 0.8699
486 CHH 0.8696
487 B85 0.8692
488 1DW 0.8692
489 MEV 0.8689
490 9SB 0.8689
491 LTL 0.8688
492 CCD 0.8686
493 BDP 0.8683
494 HPV 0.8681
495 NM3 0.8669
496 K7M 0.8665
497 268 0.8664
498 GVM 0.8663
499 MD0 0.8661
500 WOT 0.8660
501 3QM 0.8659
502 16D 0.8657
503 RJY 0.8655
504 EDR 0.8654
505 23J 0.8649
506 GLY CYS 0.8648
507 DTU 0.8642
508 SX1 0.8637
509 1KA 0.8633
510 ZXD 0.8624
511 7C3 0.8618
512 ACA 0.8616
513 EOU 0.8616
514 SHV 0.8607
515 3AL 0.8593
516 3OL 0.8591
517 RAT 0.8588
518 KVV 0.8585
519 4HA 0.8578
520 APG 0.8578
521 DHI 0.8558
522 A3M 0.8556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O3O; Ligand: 2RH; 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: 3o3o.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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