Receptor
PDB id Resolution Class Description Source Keywords
3FAH 1.72 Å EC: 1.2.3.1 GLYCEROL INHIBITED FORM OF ALDEHYDE OXIDOREDUCTASE FROM DESU GIGAS DESULFOVIBRIO GIGAS MO-GLYCEROL ADDUCT FAD FLAVOPROTEIN IRON IRON-SULFUR MEBINDING MOLYBDENUM NAD OXIDOREDUCTASE
Ref.: KINETIC, STRUCTURAL, AND EPR STUDIES REVEAL THAT AL OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DOES NOT NE SULFIDO LIGAND FOR CATALYSIS AND GIVE EVIDENCE FOR MO-C INTERACTION IN A BIOLOGICAL SYSTEM. J.AM.CHEM.SOC. V. 131 7990 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:916;
A:918;
A:920;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
FES A:908;
A:909;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
175.82 Fe2 S2 S1[Fe...
GOL A:910;
A:911;
A:912;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 26.8 mM
92.094 C3 H8 O3 C(C(C...
MG A:915;
A:917;
A:919;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
PCD A:921;
 Invalid;
 none;
 submit data
844.471 C19 H26 Mo N8 O16 P2 S2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FC4 1.79 Å EC: 1.2.3.1 ETHYLENE GLYCOL INHIBITED FORM OF ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DESULFOVIBRIO GIGAS MO-ETHYLENE GLYCOL ADDUCT 2FE-2S FAD FLAVOPROTEIN IRON IRON-SULFUR METAL-BINDING MOLYBDENUM NAD OXIDOREDUCTASE
Ref.: KINETIC, STRUCTURAL, AND EPR STUDIES REVEAL THAT ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DOES NOT NEED A SULFIDO LIGAND FOR CATALYSIS AND GIVE EVIDENCE FOR A DIRECT MO-C INTERACTION IN A BIOLOGICAL SYSTEM. J.AM.CHEM.SOC. V. 13
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GOL; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 GOL 1 1
2 SGM 0.538462 0.85
3 MRY 0.5 0.863636
4 PGO 0.5 0.666667
5 PGR 0.5 0.666667
6 DTL 0.5 0.863636
7 03W 0.461538 0.818182
8 SGL 0.4375 0.703704
9 FW5 0.411765 0.72
10 MTL 0.4 0.904762
11 XYL 0.4 0.863636
12 RB0 0.4 0.863636
13 SOR 0.4 0.904762
Similar Ligands (3D)
Ligand no: 1; Ligand: GOL; Similar ligands found: 452
No: Ligand Similarity coefficient
1 MMU 1.0000
2 MEU 1.0000
3 GXV 1.0000
4 2HA 1.0000
5 3GR 0.9972
6 CYS 0.9965
7 ABA 0.9919
8 D2P 0.9818
9 GOA 0.9811
10 2KT 0.9800
11 GLY 0.9787
12 3MT 0.9782
13 F3V 0.9779
14 HAE 0.9776
15 GLV 0.9768
16 3TR 0.9764
17 PPI 0.9761
18 FAH 0.9754
19 KG7 0.9746
20 BAQ 0.9745
21 2AI 0.9744
22 F50 0.9741
23 MB3 0.9739
24 HYN 0.9733
25 NHY 0.9722
26 1MZ 0.9719
27 2MZ 0.9717
28 XIX 0.9714
29 3PY 0.9712
30 HOW 0.9712
31 AGU 0.9708
32 TSZ 0.9706
33 AKR 0.9704
34 MR3 0.9700
35 4MZ 0.9694
36 NMU 0.9691
37 AMT 0.9689
38 HVB 0.9683
39 EGD 0.9682
40 MGX 0.9679
41 NIE 0.9677
42 CEJ 0.9672
43 OXM 0.9672
44 CRD 0.9663
45 5MP 0.9659
46 61G 0.9658
47 MZY 0.9658
48 JZ6 0.9658
49 GBL 0.9655
50 5KX 0.9650
51 DXX 0.9649
52 24T 0.9638
53 KSW 0.9637
54 1CB 0.9634
55 SAR 0.9632
56 MMZ 0.9631
57 OXL 0.9629
58 25T 0.9622
59 NVI 0.9621
60 SER 0.9620
61 BRP 0.9606
62 3OH 0.9605
63 ATO 0.9601
64 XAP 0.9593
65 DTI 0.9591
66 HSL 0.9591
67 PXO 0.9591
68 PYR 0.9579
69 DMI 0.9578
70 6SP 0.9577
71 ETF 0.9576
72 BAL 0.9576
73 ATQ 0.9575
74 BYZ 0.9574
75 BUA 0.9573
76 E60 0.9573
77 A3B 0.9562
78 1DH 0.9555
79 ALA 0.9551
80 R3W 0.9551
81 MLA 0.9546
82 IPH 0.9543
83 2A1 0.9535
84 AOA 0.9534
85 7EX 0.9532
86 DSN 0.9529
87 9A4 0.9527
88 DBB 0.9527
89 4AX 0.9526
90 MLM 0.9521
91 PUT 0.9521
92 HUI 0.9520
93 DE2 0.9520
94 9PO 0.9518
95 DGY 0.9517
96 ES3 0.9516
97 BUQ 0.9511
98 MLI 0.9507
99 9A7 0.9505
100 HIU 0.9502
101 BMD 0.9502
102 1AC 0.9501
103 SMB 0.9500
104 ETX 0.9500
105 3ZS 0.9500
106 PYZ 0.9497
107 OXD 0.9496
108 4HA 0.9496
109 TCV 0.9495
110 1SP 0.9491
111 2AP 0.9491
112 BVG 0.9488
113 HVK 0.9487
114 2A3 0.9484
115 HBS 0.9481
116 13D 0.9481
117 CNH 0.9480
118 LGA 0.9479
119 THR 0.9477
120 BUO 0.9476
121 BU4 0.9474
122 MZ0 0.9473
123 NIS 0.9471
124 ITU 0.9470
125 2RA 0.9469
126 HGY 0.9467
127 C5J 0.9466
128 2OP 0.9465
129 LAC 0.9462
130 J3K 0.9462
131 3BB 0.9461
132 3AP 0.9457
133 BVC 0.9454
134 B20 0.9454
135 HRZ 0.9453
136 HVQ 0.9449
137 MBN 0.9446
138 CP2 0.9446
139 BXO 0.9445
140 1BP 0.9434
141 SLP 0.9433
142 HBR 0.9432
143 39J 0.9432
144 4AP 0.9428
145 3CL 0.9428
146 L60 0.9422
147 WOT 0.9416
148 PYM 0.9415
149 A2Q 0.9412
150 C2N 0.9411
151 PRI 0.9409
152 93B 0.9404
153 GXE 0.9402
154 2IM 0.9399
155 0PY 0.9393
156 BNZ 0.9392
157 2EZ 0.9389
158 VSO 0.9378
159 BUB 0.9377
160 URA 0.9376
161 NAK 0.9370
162 HSW 0.9367
163 ALQ 0.9357
164 PHZ 0.9356
165 P1R 0.9353
166 8CL 0.9350
167 DMG 0.9347
168 CYT 0.9344
169 V1L 0.9342
170 OHG 0.9341
171 LG3 0.9341
172 5Y9 0.9338
173 HHN 0.9336
174 BXA 0.9334
175 8GF 0.9326
176 DAL 0.9326
177 26D 0.9325
178 MTG 0.9324
179 DCY 0.9324
180 H3M 0.9319
181 9X7 0.9316
182 RCO 0.9313
183 LG5 0.9308
184 PE9 0.9307
185 CXL 0.9294
186 CYH 0.9294
187 TAN 0.9287
188 9YL 0.9284
189 PIH 0.9284
190 HAI 0.9282
191 CRS 0.9282
192 P2D 0.9281
193 NBN 0.9280
194 3CH 0.9277
195 TTO 0.9273
196 285 0.9269
197 DUC 0.9268
198 BVF 0.9267
199 ABU 0.9264
200 AML 0.9257
201 DZZ 0.9253
202 PZO 0.9252
203 HGW 0.9251
204 SSN 0.9250
205 CIG 0.9249
206 TRI 0.9237
207 MSF 0.9233
208 CHT 0.9232
209 AAE 0.9224
210 BBU 0.9210
211 192 0.9204
212 92Z 0.9204
213 HV2 0.9200
214 AKB 0.9199
215 HUH 0.9199
216 HSE 0.9199
217 TB0 0.9198
218 IMD 0.9197
219 4CH 0.9192
220 DAB 0.9191
221 8LG 0.9187
222 MAK 0.9187
223 MMQ 0.9183
224 03S 0.9183
225 280 0.9181
226 PY7 0.9178
227 TMO 0.9173
228 KIV 0.9172
229 ALO 0.9170
230 282 0.9169
231 HBX 0.9168
232 NVA 0.9165
233 TF4 0.9165
234 PYF 0.9164
235 VAL 0.9163
236 69O 0.9158
237 3HL 0.9156
238 4H2 0.9153
239 HQE 0.9152
240 HGQ 0.9150
241 LEA 0.9147
242 PXY 0.9147
243 SYN 0.9144
244 1AN 0.9144
245 BML 0.9141
246 23W 0.9141
247 CAQ 0.9139
248 273 0.9138
249 HEW 0.9137
250 25R 0.9137
251 M3T 0.9136
252 HPY 0.9135
253 RP7 0.9134
254 PLQ 0.9132
255 DA1 0.9131
256 LG4 0.9129
257 FPN 0.9128
258 2HP 0.9127
259 PCR 0.9126
260 B3R 0.9121
261 FP2 0.9121
262 4DX 0.9121
263 L89 0.9120
264 GB 0.9117
265 8FH 0.9115
266 PRS 0.9114
267 FOA 0.9112
268 2PA 0.9111
269 3HR 0.9109
270 POA 0.9106
271 93Q 0.9106
272 MZW 0.9105
273 BP9 0.9105
274 IDH 0.9104
275 76X 0.9104
276 PYC 0.9102
277 284 0.9101
278 ALF 0.9100
279 JBN 0.9096
280 0CL 0.9092
281 C21 0.9085
282 2AF 0.9085
283 TP5 0.9084
284 HCS 0.9083
285 FJO 0.9080
286 IVA 0.9078
287 ABN 0.9073
288 SMV 0.9070
289 BEW 0.9070
290 FPO 0.9069
291 4JU 0.9069
292 JZ5 0.9069
293 HHQ 0.9067
294 TAY 0.9067
295 NOE 0.9066
296 1MR 0.9062
297 OXE 0.9061
298 NMG 0.9061
299 2MH 0.9057
300 1DU 0.9055
301 3ZQ 0.9054
302 TAU 0.9054
303 8X3 0.9053
304 2HE 0.9053
305 ACM 0.9053
306 JZ0 0.9053
307 938 0.9053
308 4JN 0.9049
309 2CH 0.9046
310 EDO 0.9045
311 PPF 0.9044
312 J1Z 0.9042
313 XPO 0.9041
314 40O 0.9040
315 4HS 0.9036
316 2PC 0.9033
317 265 0.9033
318 DPR 0.9032
319 NBE 0.9031
320 ETM 0.9031
321 278 0.9026
322 HTS 0.9026
323 ICN 0.9025
324 LER 0.9023
325 TZC 0.9021
326 PRO 0.9018
327 4XX 0.9016
328 IHG 0.9011
329 7CL 0.9010
330 AMC 0.9010
331 PYJ 0.9009
332 TBU 0.9006
333 MAE 0.9006
334 SEY 0.9006
335 ACT 0.9003
336 APY 0.9001
337 BTL 0.9001
338 HDA 0.8999
339 HLT 0.8998
340 TFB 0.8993
341 ASP 0.8991
342 PO4 0.8990
343 FPI 0.8982
344 CP 0.8976
345 HX2 0.8973
346 IOL 0.8969
347 BAE 0.8963
348 IPU 0.8963
349 PAE 0.8961
350 TMZ 0.8960
351 BF4 0.8960
352 AF3 0.8958
353 IQ0 0.8951
354 DCD 0.8942
355 YAN 0.8941
356 TMT 0.8940
357 9CL 0.8939
358 MTD 0.8929
359 ISU 0.8920
360 COM 0.8915
361 FUM 0.8911
362 SIN 0.8911
363 CSS 0.8903
364 AXO 0.8903
365 VN4 0.8892
366 FUS 0.8888
367 T2C 0.8886
368 EFS 0.8880
369 B24 0.8874
370 6X8 0.8871
371 DCE 0.8867
372 VX 0.8865
373 NCM 0.8862
374 HSM 0.8860
375 OAA 0.8859
376 BRJ 0.8858
377 ECE 0.8845
378 DTT 0.8834
379 DTU 0.8834
380 P7I 0.8833
381 OSM 0.8832
382 KCS 0.8830
383 DSS 0.8826
384 WO6 0.8817
385 UGC 0.8796
386 9SB 0.8795
387 ICC 0.8787
388 TZZ 0.8785
389 BEF 0.8785
390 UY7 0.8783
391 9TY 0.8780
392 ODV 0.8777
393 6UA 0.8775
394 FLA 0.8768
395 ITN 0.8760
396 4SD 0.8752
397 NXA 0.8749
398 DCL 0.8743
399 PZA 0.8740
400 IPA 0.8730
401 WTZ 0.8729
402 QFH 0.8728
403 ASN 0.8728
404 LMR 0.8728
405 AC5 0.8721
406 5AC 0.8719
407 2PO 0.8718
408 JZ3 0.8715
409 HY3 0.8711
410 HBA 0.8711
411 78T 0.8710
412 BEZ 0.8709
413 PCA 0.8707
414 HZP 0.8699
415 BEN 0.8698
416 BAM 0.8687
417 CRN 0.8686
418 RSF 0.8686
419 6PC 0.8682
420 NCA 0.8682
421 HYP 0.8681
422 2DR 0.8678
423 NBZ 0.8673
424 R2B 0.8672
425 23B 0.8670
426 14J 0.8666
427 THE 0.8664
428 60P 0.8661
429 UNU 0.8656
430 NIO 0.8655
431 NTN 0.8655
432 40E 0.8650
433 MLT 0.8645
434 COI 0.8645
435 IOM 0.8644
436 QPT 0.8644
437 UYA 0.8643
438 LDU 0.8640
439 NK 0.8629
440 EDG 0.8623
441 7WG 0.8622
442 4VP 0.8619
443 GAG 0.8616
444 LEU 0.8602
445 R8A 0.8600
446 CIZ 0.8593
447 URF 0.8584
448 286 0.8574
449 0R0 0.8572
450 PBC 0.8567
451 WBU 0.8557
452 TB6 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3fc4.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3fc4.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3fc4.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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