Receptor
PDB id Resolution Class Description Source Keywords
6L8A 1.95 Å EC: 3.12.1.- TETRATHIONATE HYDROLASE FROM ACIDITHIOBACILLUS FERROOXIDANS ACIDITHIOBACILLUS FERROOXIDANS TETRATHIONATE HYDROLASE
Ref.: REACTION MECHANISM OF TETRATHIONATE HYDROLYSIS BASE CRYSTAL STRUCTURE OF TETRATHIONATE HYDROLASE FROM ACIDITHIOBACILLUS FERROOXIDANS. PROTEIN SCI. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 C:503;
D:503;
A:505;
B:506;
B:501;
F:501;
B:503;
C:502;
B:507;
A:506;
A:502;
B:504;
D:506;
B:505;
E:501;
A:504;
F:503;
A:507;
D:501;
B:502;
D:505;
A:503;
C:501;
E:502;
D:504;
D:502;
F:502;
B:509;
A:501;
B:508;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
BAL C:504;
E:503;
D:507;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
89.093 C3 H7 N O2 C(CN)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6L8A 1.95 Å EC: 3.12.1.- TETRATHIONATE HYDROLASE FROM ACIDITHIOBACILLUS FERROOXIDANS ACIDITHIOBACILLUS FERROOXIDANS TETRATHIONATE HYDROLASE
Ref.: REACTION MECHANISM OF TETRATHIONATE HYDROLYSIS BASE CRYSTAL STRUCTURE OF TETRATHIONATE HYDROLASE FROM ACIDITHIOBACILLUS FERROOXIDANS. PROTEIN SCI. 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6L8A - BAL C3 H7 N O2 C(CN)C(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6L8A - BAL C3 H7 N O2 C(CN)C(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6L8A - BAL C3 H7 N O2 C(CN)C(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 BAL 1 1
2 ABU 0.631579 0.833333
3 GLY 0.5625 0.708333
4 ACA 0.5 0.769231
5 3OH 0.5 0.6
6 011 0.48 0.740741
7 SLP 0.473684 0.625
8 8AC 0.461538 0.740741
9 HOZ 0.423077 0.714286
10 URP 0.4 0.647059
Similar Ligands (3D)
Ligand no: 1; Ligand: BAL; Similar ligands found: 414
No: Ligand Similarity coefficient
1 BMD 1.0000
2 BUA 1.0000
3 BUB 1.0000
4 SAR 1.0000
5 BU4 1.0000
6 BUQ 1.0000
7 AOA 0.9995
8 MTG 0.9987
9 ITU 0.9941
10 BXO 0.9845
11 EGD 0.9825
12 3BB 0.9797
13 SSN 0.9769
14 DSS 0.9763
15 PUT 0.9759
16 PPI 0.9749
17 DXX 0.9742
18 MSF 0.9739
19 PYR 0.9734
20 AKR 0.9698
21 ETX 0.9681
22 MLI 0.9679
23 R3W 0.9670
24 OXM 0.9670
25 OXL 0.9665
26 MTD 0.9663
27 IVA 0.9660
28 MLA 0.9658
29 3HR 0.9655
30 HGY 0.9642
31 3PY 0.9631
32 DMG 0.9625
33 GOA 0.9623
34 2OP 0.9621
35 NIE 0.9619
36 F3V 0.9618
37 OXD 0.9615
38 XAP 0.9614
39 SMB 0.9612
40 DGY 0.9610
41 03W 0.9610
42 FAH 0.9609
43 HBS 0.9607
44 4HA 0.9606
45 FJO 0.9605
46 ALQ 0.9603
47 HUI 0.9596
48 2KT 0.9593
49 2RA 0.9589
50 DSN 0.9588
51 DE2 0.9587
52 PYM 0.9587
53 ALA 0.9585
54 MLM 0.9583
55 NAK 0.9581
56 CYS 0.9580
57 LAC 0.9577
58 GOL 0.9576
59 HIU 0.9574
60 DAL 0.9574
61 SER 0.9573
62 BUO 0.9571
63 P2D 0.9570
64 BXA 0.9568
65 GLV 0.9563
66 C2N 0.9560
67 HBR 0.9557
68 J3K 0.9549
69 PE9 0.9549
70 AAE 0.9548
71 CRD 0.9547
72 ATO 0.9540
73 ABA 0.9539
74 PXO 0.9537
75 A3B 0.9536
76 DCY 0.9526
77 3CL 0.9526
78 3HL 0.9525
79 39J 0.9523
80 THR 0.9521
81 9A4 0.9520
82 PRI 0.9513
83 LEA 0.9512
84 NVI 0.9506
85 HVB 0.9504
86 NIS 0.9498
87 C5J 0.9494
88 KG7 0.9484
89 A8C 0.9477
90 BVC 0.9474
91 XPO 0.9471
92 F50 0.9470
93 1BP 0.9470
94 TSZ 0.9467
95 NMU 0.9462
96 9A7 0.9461
97 HV2 0.9460
98 GXV 0.9457
99 ISU 0.9454
100 1SP 0.9451
101 AML 0.9450
102 FW5 0.9449
103 HVQ 0.9446
104 MZ0 0.9444
105 CHT 0.9441
106 3MT 0.9432
107 61G 0.9431
108 HAE 0.9427
109 13D 0.9425
110 2EZ 0.9423
111 NHY 0.9423
112 2A1 0.9419
113 AGU 0.9412
114 4MZ 0.9396
115 PPF 0.9390
116 ATQ 0.9385
117 5Y9 0.9382
118 MR3 0.9380
119 TAU 0.9380
120 AMT 0.9375
121 BVG 0.9375
122 1AC 0.9375
123 DBB 0.9372
124 BAQ 0.9372
125 3SS 0.9371
126 BBU 0.9371
127 2HE 0.9368
128 2A3 0.9366
129 COM 0.9365
130 1MZ 0.9364
131 8X3 0.9362
132 TF4 0.9356
133 E60 0.9351
134 6SP 0.9348
135 EFS 0.9345
136 MEU 0.9343
137 ETM 0.9340
138 IPU 0.9339
139 2IM 0.9332
140 HOW 0.9330
141 SGL 0.9327
142 3ZS 0.9320
143 GBL 0.9320
144 7CL 0.9316
145 1CB 0.9308
146 V1L 0.9306
147 L60 0.9302
148 AMC 0.9300
149 A2Q 0.9298
150 3GR 0.9297
151 2AI 0.9290
152 2MZ 0.9282
153 JZ6 0.9279
154 MRY 0.9278
155 MGX 0.9270
156 BTL 0.9268
157 BRP 0.9267
158 MMU 0.9265
159 CP2 0.9264
160 HSW 0.9264
161 69O 0.9259
162 CEJ 0.9259
163 DTL 0.9255
164 23W 0.9253
165 1DU 0.9253
166 9SB 0.9251
167 SIN 0.9249
168 HSE 0.9247
169 24T 0.9245
170 3TR 0.9244
171 7EX 0.9244
172 BYZ 0.9243
173 IPH 0.9243
174 POA 0.9242
175 ETF 0.9242
176 5KX 0.9236
177 2HA 0.9232
178 1DH 0.9226
179 9PO 0.9224
180 25T 0.9224
181 MBN 0.9223
182 VX 0.9219
183 P7I 0.9216
184 ES3 0.9215
185 PYZ 0.9214
186 AKB 0.9207
187 NVA 0.9205
188 HYN 0.9202
189 2PC 0.9199
190 PRO 0.9199
191 CXL 0.9196
192 HRZ 0.9192
193 9X7 0.9192
194 CYH 0.9188
195 HVK 0.9188
196 DAB 0.9187
197 93B 0.9186
198 TCV 0.9186
199 ALO 0.9184
200 TAY 0.9175
201 5MP 0.9171
202 2AP 0.9170
203 LER 0.9170
204 MZY 0.9168
205 1KA 0.9165
206 VKC 0.9163
207 273 0.9159
208 4AP 0.9159
209 FPI 0.9151
210 TFB 0.9149
211 0CL 0.9149
212 HSM 0.9149
213 3AP 0.9144
214 DCL 0.9142
215 WOT 0.9139
216 VAL 0.9139
217 9YL 0.9138
218 KIV 0.9133
219 OHG 0.9131
220 XIX 0.9131
221 MB3 0.9130
222 LGA 0.9120
223 GXE 0.9120
224 VSO 0.9120
225 192 0.9117
226 CSS 0.9116
227 D2P 0.9115
228 ABN 0.9115
229 FOA 0.9108
230 HAI 0.9102
231 DTU 0.9096
232 PYF 0.9096
233 TAN 0.9089
234 HE2 0.9087
235 MAE 0.9081
236 NBN 0.9078
237 CNH 0.9076
238 MZW 0.9075
239 BP9 0.9075
240 282 0.9073
241 PAE 0.9070
242 TB0 0.9070
243 HBX 0.9067
244 HDA 0.9067
245 PY7 0.9066
246 HCS 0.9062
247 MAK 0.9060
248 JBN 0.9051
249 NMG 0.9049
250 8CL 0.9036
251 TB6 0.9036
252 SYN 0.9031
253 TZC 0.9030
254 HZP 0.9020
255 FUM 0.9014
256 FCN 0.9011
257 NBE 0.9011
258 OSM 0.9006
259 PRS 0.9006
260 2MH 0.9005
261 4JU 0.9005
262 MMQ 0.8999
263 1MR 0.8994
264 HLT 0.8993
265 TP5 0.8991
266 JAB 0.8991
267 PYC 0.8986
268 KSW 0.8980
269 HHN 0.8980
270 ECE 0.8979
271 OPE 0.8972
272 9CL 0.8971
273 S0H 0.8967
274 J1Z 0.8966
275 IQ0 0.8964
276 ICC 0.8963
277 DTI 0.8963
278 QPT 0.8963
279 A20 0.8960
280 MPD 0.8959
281 PIH 0.8957
282 APY 0.8952
283 SAT 0.8951
284 TTO 0.8950
285 CP 0.8949
286 HQE 0.8949
287 ODV 0.8948
288 265 0.8943
289 PYJ 0.8938
290 7VD 0.8936
291 T2C 0.8936
292 PLQ 0.8936
293 HSL 0.8935
294 B20 0.8934
295 IHG 0.8934
296 HX2 0.8933
297 DPR 0.8932
298 3ZQ 0.8927
299 B24 0.8927
300 HGW 0.8927
301 DA1 0.8926
302 ALF 0.8915
303 NOE 0.8914
304 25R 0.8913
305 C21 0.8910
306 PCR 0.8910
307 FPN 0.8910
308 BAE 0.8909
309 BNZ 0.8907
310 PHZ 0.8896
311 PXY 0.8894
312 LG4 0.8893
313 DTT 0.8880
314 4CH 0.8879
315 0PY 0.8879
316 280 0.8876
317 HPY 0.8876
318 H3M 0.8873
319 ASP 0.8869
320 4MV 0.8866
321 BML 0.8858
322 EDO 0.8857
323 4AX 0.8854
324 PGA 0.8850
325 4XX 0.8847
326 PCT 0.8844
327 MMZ 0.8844
328 CAQ 0.8842
329 BRJ 0.8837
330 TMZ 0.8834
331 H95 0.8833
332 1AN 0.8831
333 THE 0.8828
334 40O 0.8825
335 278 0.8822
336 4HS 0.8817
337 P1R 0.8816
338 4JN 0.8814
339 FMS 0.8814
340 RP7 0.8812
341 URA 0.8806
342 284 0.8797
343 BEW 0.8785
344 AC5 0.8783
345 SMV 0.8783
346 DMI 0.8783
347 CRS 0.8776
348 2AF 0.8772
349 FP2 0.8766
350 JZ5 0.8765
351 OXE 0.8761
352 92Z 0.8760
353 7WG 0.8750
354 RCO 0.8748
355 ORN 0.8746
356 8LG 0.8744
357 285 0.8741
358 3BR 0.8739
359 TFS 0.8739
360 TMT 0.8735
361 L89 0.8730
362 3CH 0.8729
363 DUC 0.8725
364 LG3 0.8722
365 BVF 0.8722
366 ICN 0.8722
367 93Q 0.8718
368 AXO 0.8718
369 IOL 0.8708
370 HGQ 0.8701
371 EDG 0.8695
372 26D 0.8692
373 5AC 0.8686
374 2CH 0.8684
375 8FH 0.8684
376 RSO 0.8680
377 76X 0.8678
378 CYT 0.8674
379 B3R 0.8672
380 LG5 0.8667
381 RSF 0.8658
382 51F 0.8658
383 HTS 0.8658
384 DCE 0.8652
385 TZE 0.8651
386 03S 0.8651
387 NCA 0.8645
388 BEN 0.8644
389 MLT 0.8641
390 LMR 0.8637
391 OXQ 0.8636
392 FLA 0.8633
393 BAM 0.8626
394 LDU 0.8625
395 OAA 0.8625
396 IDH 0.8624
397 DQY 0.8622
398 HEW 0.8619
399 IMR 0.8602
400 4H2 0.8599
401 M3T 0.8598
402 COI 0.8592
403 VAH 0.8591
404 GAG 0.8578
405 YCP 0.8577
406 ILE 0.8566
407 HYP 0.8560
408 4VP 0.8556
409 PZA 0.8542
410 URF 0.8537
411 XRG 0.8536
412 DAS 0.8536
413 PCA 0.8535
414 HHQ 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6L8A; Ligand: BAL; 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: 6l8a.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6L8A; Ligand: BAL; 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: 6l8a.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6L8A; Ligand: BAL; 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: 6l8a.bio3) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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