Receptor
PDB id Resolution Class Description Source Keywords
6MSO 2.05 Å EC: 4.2.1.2 CRYSTAL STRUCTURE OF MITOCHONDRIAL FUMARATE HYDRATASE FROM L MAJOR IN A COMPLEX WITH INHIBITOR THIOMALATE LEISHMANIA MAJOR INHIBITOR MITOCHONDRIAL FUMARATE HYDRATASE LYASE LYASE-LINHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF FUMARATE HYDRATASES FROM LEIS MAJOR IN A COMPLEX WITH INHIBITOR 2-THIOMALATE. ACS CHEM. BIOL. V. 14 266 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:604;
B:602;
A:602;
A:603;
B:603;
A:606;
C:602;
A:605;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
1PE B:605;
A:609;
A:610;
C:605;
A:607;
B:606;
A:611;
D:603;
C:606;
C:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
238.278 C10 H22 O6 C(COC...
SF4 A:601;
C:601;
B:601;
D:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
351.64 Fe4 S4 [S]12...
JYD A:608;
B:604;
C:604;
D:602;
 Valid;
Valid;
Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
none;
none;
 Ki = 3 uM
150.153 C4 H6 O4 S C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MSO 2.05 Å EC: 4.2.1.2 CRYSTAL STRUCTURE OF MITOCHONDRIAL FUMARATE HYDRATASE FROM L MAJOR IN A COMPLEX WITH INHIBITOR THIOMALATE LEISHMANIA MAJOR INHIBITOR MITOCHONDRIAL FUMARATE HYDRATASE LYASE LYASE-LINHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF FUMARATE HYDRATASES FROM LEIS MAJOR IN A COMPLEX WITH INHIBITOR 2-THIOMALATE. ACS CHEM. BIOL. V. 14 266 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6MSO Ki = 3 uM JYD C4 H6 O4 S C([C@@H](C....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6UQ8 - MLA C3 H4 O4 C(C(=O)O)C....
2 6UO0 - LMR C4 H6 O5 C([C@@H](C....
3 6UOJ ic50 = 33.7 mM SIN C4 H6 O4 C(CC(=O)O)....
4 5L2R ic50 = 9.8 mM LMR C4 H6 O5 C([C@@H](C....
5 6UQB - LMR C4 H6 O5 C([C@@H](C....
6 6MSN Ki = 8.9 uM JYD C4 H6 O4 S C([C@@H](C....
7 6UQM - LMR C4 H6 O5 C([C@@H](C....
8 6UQ9 - LMR C4 H6 O5 C([C@@H](C....
9 6UP9 - MLA C3 H4 O4 C(C(=O)O)C....
10 6UOI ic50 = 5.6 mM MLA C3 H4 O4 C(C(=O)O)C....
11 6UQL - LMR C4 H6 O5 C([C@@H](C....
12 6UPM - LMR C4 H6 O5 C([C@@H](C....
13 6MSO Ki = 3 uM JYD C4 H6 O4 S C([C@@H](C....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6UQ8 - MLA C3 H4 O4 C(C(=O)O)C....
2 6UO0 - LMR C4 H6 O5 C([C@@H](C....
3 6UOJ ic50 = 33.7 mM SIN C4 H6 O4 C(CC(=O)O)....
4 5L2R ic50 = 9.8 mM LMR C4 H6 O5 C([C@@H](C....
5 6UQB - LMR C4 H6 O5 C([C@@H](C....
6 6MSN Ki = 8.9 uM JYD C4 H6 O4 S C([C@@H](C....
7 6UQM - LMR C4 H6 O5 C([C@@H](C....
8 6UQ9 - LMR C4 H6 O5 C([C@@H](C....
9 6UP9 - MLA C3 H4 O4 C(C(=O)O)C....
10 6UOI ic50 = 5.6 mM MLA C3 H4 O4 C(C(=O)O)C....
11 6UQL - LMR C4 H6 O5 C([C@@H](C....
12 6UPM - LMR C4 H6 O5 C([C@@H](C....
13 6MSO Ki = 3 uM JYD C4 H6 O4 S C([C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JYD; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 JYD 1 1
2 LMR 0.458333 0.761905
3 MLT 0.458333 0.761905
4 TRC 0.458333 0.7
5 DAS 0.44 0.615385
6 ASP 0.44 0.615385
7 3HG 0.434783 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: JYD; Similar ligands found: 502
No: Ligand Similarity coefficient
1 LEU 0.9980
2 ASN 0.9889
3 CMS 0.9837
4 CRN 0.9760
5 CIZ 0.9728
6 SIN 0.9641
7 SRT 0.9631
8 DYA 0.9614
9 FUM 0.9580
10 TEO 0.9573
11 OAA 0.9567
12 COI 0.9557
13 DCL 0.9543
14 MLE 0.9525
15 98J 0.9519
16 S0H 0.9484
17 HSE 0.9482
18 GLU 0.9472
19 NVA 0.9454
20 IOM 0.9451
21 MAE 0.9442
22 3SL 0.9437
23 PEP 0.9415
24 AL0 0.9413
25 0V5 0.9411
26 TAR 0.9405
27 VKC 0.9397
28 PEQ 0.9394
29 6PC 0.9390
30 SKG 0.9389
31 NXA 0.9380
32 40E 0.9377
33 PRO 0.9360
34 AHB 0.9350
35 4MV 0.9343
36 BNS 0.9342
37 VAL 0.9341
38 9X7 0.9339
39 AKG 0.9338
40 BAM 0.9324
41 HIO 0.9319
42 ITN 0.9318
43 2AS 0.9309
44 NMG 0.9309
45 3OC 0.9306
46 2RH 0.9305
47 NIO 0.9302
48 BEZ 0.9299
49 HZP 0.9298
50 DPR 0.9298
51 THR 0.9297
52 NMJ 0.9297
53 XBT 0.9294
54 ILE 0.9286
55 THE 0.9284
56 GLN 0.9284
57 TLA 0.9282
58 NCA 0.9282
59 HL5 0.9281
60 DAL DAL 0.9281
61 GZ3 0.9278
62 PGA 0.9276
63 VGL 0.9272
64 SPV 0.9272
65 7VD 0.9270
66 ORN 0.9269
67 BEN 0.9269
68 NLE 0.9266
69 SS2 0.9263
70 HCS 0.9260
71 OK7 0.9259
72 PLU 0.9256
73 QFH 0.9255
74 UGC 0.9254
75 GLY GLY 0.9250
76 2PG 0.9243
77 54D 0.9240
78 DAB 0.9240
79 M6W 0.9235
80 OEM 0.9235
81 2CO 0.9234
82 DGL 0.9234
83 H95 0.9233
84 ISZ 0.9232
85 GJZ 0.9232
86 BHO 0.9230
87 XSP 0.9220
88 VAH 0.9220
89 RSO 0.9215
90 HX2 0.9214
91 SC2 0.9214
92 UY7 0.9213
93 SHF 0.9207
94 PPR 0.9205
95 CXF 0.9203
96 7N0 0.9202
97 9YL 0.9202
98 SPA 0.9201
99 CP 0.9201
100 IHG 0.9199
101 2HG 0.9196
102 NTN 0.9194
103 R67 0.9189
104 K6H 0.9188
105 GRO 0.9183
106 F9P 0.9180
107 YCP 0.9178
108 PG3 0.9174
109 NPO 0.9174
110 6JN 0.9169
111 69O 0.9168
112 TP5 0.9166
113 OKG 0.9163
114 1DQ 0.9163
115 TZL 0.9162
116 DQY 0.9162
117 MET 0.9161
118 MED 0.9159
119 DAV 0.9159
120 HYP 0.9158
121 8EW 0.9154
122 1KA 0.9153
123 AC5 0.9152
124 51F 0.9150
125 GG6 0.9150
126 8EZ 0.9148
127 NIZ 0.9146
128 I1E 0.9144
129 DXX 0.9143
130 2IT 0.9138
131 LNO 0.9135
132 PEL 0.9132
133 3SK 0.9131
134 HDA 0.9129
135 HYA 0.9126
136 6NA 0.9125
137 FBJ 0.9125
138 BE2 0.9121
139 S2G 0.9119
140 TFB 0.9119
141 KMH 0.9117
142 UYA 0.9115
143 AMC 0.9114
144 OGA 0.9111
145 SMN 0.9110
146 SHO 0.9109
147 ICF 0.9109
148 PMB 0.9109
149 IXW 0.9108
150 HSM 0.9105
151 PAF 0.9103
152 ONL 0.9101
153 GUA 0.9101
154 FUB 0.9101
155 AKB 0.9101
156 TZE 0.9099
157 FEH 0.9098
158 HBA 0.9097
159 K34 0.9097
160 5FX 0.9097
161 MUC 0.9094
162 ABN 0.9090
163 ACH 0.9088
164 PEA 0.9088
165 SD4 0.9085
166 DHB 0.9084
167 XUL 0.9083
168 QDK 0.9081
169 FUD 0.9081
170 HTX 0.9073
171 8OZ 0.9072
172 PBC 0.9070
173 PZI 0.9069
174 PRS 0.9067
175 FPI 0.9065
176 URP 0.9062
177 9ON 0.9062
178 9X6 0.9062
179 UNU 0.9062
180 EHM 0.9061
181 MLI 0.9061
182 MLA 0.9059
183 GGL 0.9058
184 2AL 0.9049
185 3U4 0.9049
186 SKJ 0.9048
187 QSC 0.9047
188 MPD 0.9047
189 1DU 0.9046
190 SAL 0.9044
191 1SP 0.9042
192 4CS 0.9042
193 OPE 0.9041
194 GLY ALA 0.9040
195 HBX 0.9037
196 MXN 0.9035
197 282 0.9035
198 49F 0.9033
199 SSN 0.9029
200 2PC 0.9025
201 KOJ 0.9025
202 DGY 0.9024
203 PZA 0.9022
204 FB1 0.9020
205 M4T 0.9020
206 LER 0.9020
207 5AC 0.9020
208 0VT 0.9020
209 PYJ 0.9019
210 ABU 0.9018
211 273 0.9015
212 KPL 0.9013
213 FW5 0.9013
214 FSG 0.9013
215 URQ 0.9013
216 PAC 0.9009
217 ROR 0.9008
218 53C 0.9005
219 SOR 0.9003
220 JZ7 0.9003
221 JKE 0.8999
222 SYN 0.8998
223 IZC 0.8995
224 069 0.8994
225 SS1 0.8994
226 1DJ 0.8994
227 JZ5 0.8993
228 CEE 0.8993
229 KVP 0.8990
230 PEZ 0.8989
231 QY9 0.8989
232 3PY 0.8986
233 7WG 0.8985
234 EDG 0.8983
235 FBM 0.8981
236 PHU 0.8979
237 X1S 0.8979
238 KIV 0.8979
239 TIU 0.8979
240 ZGL 0.8979
241 RBL 0.8977
242 HDH 0.8977
243 G3P 0.8976
244 PHB 0.8975
245 7BC 0.8975
246 URS 0.8974
247 R9S 0.8974
248 FLA 0.8974
249 LEA 0.8973
250 ALO 0.8973
251 DHS 0.8972
252 M58 0.8972
253 DTL 0.8967
254 MRZ 0.8967
255 45L 0.8966
256 PRI 0.8966
257 PAE 0.8965
258 DSN 0.8963
259 3AB 0.8963
260 PCA 0.8962
261 51R 0.8961
262 R2B 0.8960
263 OSE 0.8959
264 3MV 0.8959
265 FAN 0.8959
266 XM0 0.8957
267 NBE 0.8955
268 CHT 0.8953
269 APY 0.8952
270 TB6 0.8951
271 PPV 0.8948
272 IPU 0.8946
273 MSE 0.8944
274 SYM 0.8943
275 MNN 0.8941
276 HY1 0.8941
277 23W 0.8940
278 RIB 0.8938
279 4VP 0.8938
280 G2H 0.8937
281 LLQ 0.8937
282 GP9 0.8937
283 271 0.8935
284 B24 0.8933
285 DE2 0.8932
286 CDV 0.8931
287 DMG 0.8926
288 4NC 0.8925
289 1MR 0.8922
290 G3H 0.8921
291 HIS 0.8921
292 3AL 0.8921
293 13P 0.8920
294 3HL 0.8919
295 XYL 0.8915
296 RB5 0.8915
297 717 0.8910
298 DYT 0.8908
299 GAG 0.8908
300 AHR 0.8907
301 DS0 0.8905
302 BHH 0.8905
303 RMN 0.8903
304 9RW 0.8903
305 CFI 0.8902
306 7A8 0.8901
307 MRY 0.8900
308 HSO 0.8898
309 T2C 0.8898
310 3HA 0.8898
311 PGH 0.8896
312 NK 0.8895
313 IQ0 0.8892
314 34V 0.8887
315 HBD 0.8885
316 XLS 0.8883
317 HVQ 0.8882
318 CSS 0.8879
319 C2A 0.8879
320 4JL 0.8879
321 PBE 0.8879
322 O7U 0.8873
323 T9G 0.8872
324 RAT 0.8871
325 3PG 0.8871
326 I2M 0.8871
327 1DV 0.8871
328 SER 0.8869
329 173 0.8866
330 XPO 0.8865
331 261 0.8865
332 R9M 0.8865
333 3S5 0.8865
334 1GP 0.8864
335 CYS 0.8864
336 TAU 0.8863
337 FB2 0.8859
338 PCT 0.8857
339 IVA 0.8856
340 1LN 0.8856
341 16D 0.8855
342 IP0 0.8852
343 1SH 0.8851
344 ALA ALA 0.8851
345 M3H 0.8849
346 SEP 0.8849
347 2FT 0.8848
348 KMT 0.8847
349 2EH 0.8846
350 JBN 0.8845
351 KG7 0.8845
352 COM 0.8845
353 SMV 0.8843
354 RNT 0.8843
355 NM3 0.8843
356 8GC 0.8839
357 C2B 0.8835
358 2TQ 0.8833
359 KTA 0.8833
360 OXQ 0.8833
361 3PP 0.8832
362 ABA 0.8831
363 SNE 0.8830
364 MEV 0.8822
365 1SA 0.8821
366 9CL 0.8817
367 BNF 0.8813
368 MLM 0.8813
369 3HR 0.8812
370 FQI 0.8811
371 GBN 0.8811
372 03W 0.8811
373 OTR 0.8809
374 HUI 0.8807
375 WTZ 0.8804
376 POP 0.8803
377 DHI 0.8802
378 PYF 0.8800
379 FBA 0.8798
380 NCT 0.8796
381 HY3 0.8795
382 2LP 0.8794
383 2KT 0.8794
384 3F0 0.8793
385 AC6 0.8793
386 FP1 0.8793
387 OHG 0.8791
388 SMB 0.8789
389 A8C 0.8788
390 4SV 0.8787
391 PSE 0.8784
392 LYS 0.8783
393 RHU 0.8782
394 7WV 0.8782
395 AT3 0.8779
396 AG2 0.8778
397 NYL 0.8778
398 SOL 0.8777
399 RNS 0.8777
400 OHP 0.8776
401 GBD 0.8776
402 P2D 0.8774
403 BSX 0.8769
404 PY7 0.8769
405 QMP 0.8767
406 GTQ 0.8766
407 DBH 0.8766
408 TPA 0.8762
409 PRA 0.8761
410 3V4 0.8759
411 I4B 0.8758
412 1AB 0.8756
413 AAE 0.8755
414 MEQ 0.8754
415 JFJ 0.8753
416 PAH 0.8753
417 A20 0.8753
418 2PN 0.8752
419 MZW 0.8751
420 BUB 0.8750
421 P4B 0.8749
422 449 0.8749
423 XCZ 0.8747
424 FA1 0.8746
425 3HB 0.8746
426 152 0.8745
427 GAB 0.8744
428 DOR 0.8739
429 VPR 0.8730
430 GYE 0.8730
431 MDN 0.8729
432 3XX 0.8728
433 23B 0.8727
434 32O 0.8725
435 SJ5 0.8724
436 HHH 0.8722
437 A3M 0.8717
438 BP9 0.8716
439 FBW 0.8713
440 FOA 0.8712
441 Q03 0.8712
442 NLP 0.8708
443 BVG 0.8708
444 5XB 0.8707
445 4FA 0.8707
446 TAG 0.8705
447 RBJ 0.8702
448 PIM 0.8702
449 5RG 0.8701
450 ASC 0.8696
451 LYN 0.8694
452 192 0.8694
453 BTL 0.8691
454 PE9 0.8691
455 TIH 0.8686
456 286 0.8680
457 L99 0.8675
458 H76 0.8674
459 YRL 0.8674
460 23J 0.8670
461 PUT 0.8667
462 ETX 0.8667
463 IFM 0.8664
464 LNR 0.8664
465 4SD 0.8659
466 280 0.8658
467 TPO 0.8655
468 278 0.8652
469 9TZ 0.8648
470 S8V 0.8644
471 R1X 0.8642
472 DE5 0.8640
473 HPV 0.8638
474 SKM 0.8637
475 LDP 0.8637
476 C5A 0.8634
477 ORO 0.8633
478 52C 0.8632
479 C21 0.8628
480 HIU 0.8624
481 N2Z 0.8621
482 APG 0.8619
483 AEF 0.8615
484 D1X 0.8615
485 BVC 0.8614
486 IMR 0.8613
487 BXO 0.8597
488 XRG 0.8595
489 4XR 0.8595
490 BDP 0.8594
491 0OC 0.8590
492 GVG 0.8589
493 PMF 0.8585
494 EDR 0.8585
495 FK8 0.8583
496 SYG 0.8573
497 B85 0.8572
498 DHK 0.8570
499 2DR 0.8570
500 DBB 0.8568
501 KVV 0.8568
502 34D 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MSO; Ligand: JYD; 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: 6mso.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6MSO; Ligand: JYD; 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: 6mso.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6MSO; Ligand: JYD; 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: 6mso.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6MSO; Ligand: JYD; 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: 6mso.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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