Receptor
PDB id Resolution Class Description Source Keywords
6RTJ 2 Å EC: 1.8.1.9 THIOREDOXIN GLUTATHIONE REDUCTASE FROM SCHISTOSOMA MANSONI I WITH 1-[(DIMETHYLAMINO)METHYL]-2-NAPHTHOL AT 1 HOUR OF SOAK SCHISTOSOMA MANSONI FRAGMENT SECONDARY SITE SCHISTOSOMIASIS FAD/NAD LINKED REFLAVOPROTEIN TIME-RESOLVED STRUCTURAL STUDIES
Ref.: ECTOPIC SUICIDE INHIBITION OF THIOREDOXIN GLUTATHIO REDUCTASE. FREE RADIC BIOL MED V. 147 200 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGE A:604;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
PG4 A:602;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
CA A:605;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FAD A:601;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FXH A:603;
Valid;
none;
ic50 = 11.2 uM
201.264 C13 H15 N O CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RTJ 2 Å EC: 1.8.1.9 THIOREDOXIN GLUTATHIONE REDUCTASE FROM SCHISTOSOMA MANSONI I WITH 1-[(DIMETHYLAMINO)METHYL]-2-NAPHTHOL AT 1 HOUR OF SOAK SCHISTOSOMA MANSONI FRAGMENT SECONDARY SITE SCHISTOSOMIASIS FAD/NAD LINKED REFLAVOPROTEIN TIME-RESOLVED STRUCTURAL STUDIES
Ref.: ECTOPIC SUICIDE INHIBITION OF THIOREDOXIN GLUTATHIO REDUCTASE. FREE RADIC BIOL MED V. 147 200 2020
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 6RTM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2X8G - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 6FMZ - DVQ C8 H18 N2 O2 C1CN(CCN1C....
4 6FMU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2V6O - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2X99 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 6RTJ ic50 = 11.2 uM FXH C13 H15 N O CN(C)Cc1c2....
8 6FTC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2X8H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 6RTO - KJH C11 H8 O C=C1c2cccc....
11 6FP4 ic50 = 1.1 mM E1T C9 H6 N2 O2 c1cc2ccc(n....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6RTM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2X8G - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 6FMZ - DVQ C8 H18 N2 O2 C1CN(CCN1C....
4 6FMU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2V6O - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2X99 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 6RTJ ic50 = 11.2 uM FXH C13 H15 N O CN(C)Cc1c2....
8 6FTC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2X8H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 6RTO - KJH C11 H8 O C=C1c2cccc....
11 6FP4 ic50 = 1.1 mM E1T C9 H6 N2 O2 c1cc2ccc(n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6RTM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2X8G - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 6FMZ - DVQ C8 H18 N2 O2 C1CN(CCN1C....
4 6FMU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2V6O - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2X99 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 6RTJ ic50 = 11.2 uM FXH C13 H15 N O CN(C)Cc1c2....
8 6FTC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2X8H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 6RTO - KJH C11 H8 O C=C1c2cccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FAD; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Ligand no: 2; Ligand: FXH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FXH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Ligand no: 2; Ligand: FXH; Similar ligands found: 326
No: Ligand Similarity coefficient
1 NLA 0.9704
2 5OF 0.9476
3 IBM 0.9472
4 BK9 0.9437
5 M3Q 0.9434
6 8GK 0.9419
7 QMS 0.9401
8 NVU 0.9379
9 MHK 0.9365
10 790 0.9336
11 57O 0.9328
12 3N4 0.9315
13 MQB 0.9307
14 7ZC 0.9305
15 9KH 0.9285
16 SRO 0.9282
17 JXZ 0.9280
18 SR4 0.9270
19 61M 0.9269
20 QM1 0.9262
21 IAC 0.9257
22 TSR 0.9254
23 2SX 0.9229
24 AIN 0.9212
25 LZ2 0.9211
26 7FF 0.9209
27 HLZ 0.9205
28 091 0.9199
29 IOS 0.9198
30 0LH 0.9194
31 6DP 0.9185
32 GC2 0.9184
33 GLG 0.9175
34 XQK 0.9170
35 MYI 0.9169
36 4AV 0.9161
37 EV3 0.9160
38 TVP 0.9158
39 67X 0.9158
40 FLV 0.9155
41 CSN 0.9145
42 GSY 0.9145
43 KED 0.9141
44 2ZQ 0.9140
45 JYT 0.9134
46 JXW 0.9133
47 7VS 0.9128
48 M0W 0.9126
49 5NS 0.9125
50 5WY 0.9123
51 0W8 0.9121
52 ALN 0.9118
53 CPW 0.9115
54 OMD 0.9112
55 HQ9 0.9112
56 VYM 0.9101
57 M1H 0.9100
58 7CT 0.9093
59 I6G 0.9090
60 NGO 0.9086
61 MIG 0.9085
62 SYA 0.9085
63 7ZE 0.9081
64 M0Q 0.9075
65 5WU 0.9072
66 AVR 0.9069
67 VNL 0.9069
68 DNC 0.9068
69 I59 0.9068
70 F95 0.9066
71 8XQ 0.9066
72 GCU 0.9063
73 ZON 0.9062
74 BGC 0.9053
75 GAL 0.9044
76 JXK 0.9043
77 1X7 0.9041
78 OTD 0.9034
79 XEN 0.9032
80 GYP 0.9026
81 CGW 0.9024
82 MNP 0.9023
83 KBG 0.9015
84 T6Z 0.9015
85 9BF 0.9015
86 TRP 0.9014
87 EPR 0.9004
88 TSS 0.9004
89 GT0 0.9000
90 DBJ 0.9000
91 2MN 0.8999
92 2LY 0.8996
93 4ME 0.8994
94 GLC 0.8994
95 772 0.8993
96 LGC 0.8993
97 NBV 0.8993
98 NTZ 0.8989
99 GV9 0.8988
100 4A5 0.8985
101 64C 0.8983
102 M5N 0.8982
103 NGT 0.8978
104 EYA 0.8978
105 7M6 0.8977
106 9F8 0.8975
107 BDP 0.8974
108 KFH 0.8971
109 PVQ 0.8969
110 GCB 0.8965
111 1Z8 0.8961
112 OUB 0.8961
113 KWQ 0.8959
114 GO0 0.8957
115 GCS 0.8955
116 9LI 0.8954
117 5PX 0.8954
118 OIA 0.8952
119 E7R 0.8952
120 EVA 0.8951
121 8RK 0.8946
122 HQD 0.8945
123 2J9 0.8943
124 PVK 0.8943
125 S3B 0.8943
126 P9T 0.8943
127 67Y 0.8937
128 G1P 0.8935
129 A0O 0.8934
130 30G 0.8934
131 C9E 0.8922
132 DNF 0.8920
133 2D3 0.8920
134 JKZ 0.8915
135 C2Y 0.8912
136 SHG 0.8909
137 5WX 0.8907
138 28S 0.8905
139 MVL 0.8905
140 GOX 0.8902
141 TWB 0.8900
142 5NE 0.8898
143 BB4 0.8891
144 GP1 0.8888
145 M3S 0.8887
146 IOP 0.8885
147 4KL 0.8883
148 MT8 0.8882
149 7SX 0.8882
150 M1E 0.8880
151 EJZ 0.8878
152 CG8 0.8878
153 7I2 0.8877
154 60Q 0.8873
155 PQZ 0.8864
156 G3F 0.8864
157 YSO 0.8861
158 DTR 0.8859
159 EYM 0.8858
160 ARP 0.8857
161 6VD 0.8856
162 9UG 0.8853
163 APS 0.8852
164 1KP 0.8848
165 Q6T 0.8848
166 NBG 0.8847
167 GO1 0.8845
168 XH2 0.8844
169 YKG 0.8844
170 AKH 0.8843
171 L7T 0.8837
172 64E 0.8834
173 CBF 0.8834
174 UAN 0.8829
175 982 0.8829
176 23J 0.8827
177 LSA 0.8826
178 KFN 0.8822
179 R8Y 0.8820
180 TWO 0.8816
181 JYW 0.8816
182 PRZ 0.8815
183 CE2 0.8815
184 PDC 0.8813
185 HLD 0.8812
186 FBG 0.8810
187 PFB 0.8808
188 6J9 0.8807
189 INE 0.8807
190 EXR 0.8803
191 226 0.8799
192 4OG 0.8799
193 3MG 0.8799
194 GTV 0.8797
195 FOT 0.8796
196 TNX 0.8793
197 I3A 0.8789
198 HPT 0.8788
199 7B3 0.8788
200 F31 0.8785
201 42C 0.8784
202 IJZ 0.8784
203 UQ 0.8783
204 DIE 0.8782
205 SXS 0.8781
206 Z5P 0.8777
207 NTM 0.8777
208 9X5 0.8776
209 JYK 0.8775
210 PX7 0.8775
211 GL1 0.8773
212 JXT 0.8771
213 ICO 0.8771
214 HXX 0.8771
215 MAN 0.8765
216 5QX 0.8763
217 5VL 0.8763
218 IBC 0.8761
219 EXL 0.8756
220 HNQ 0.8756
221 FE DB1 0.8754
222 JYB 0.8752
223 LT3 0.8748
224 ALL 0.8748
225 MBG 0.8746
226 RM1 0.8746
227 96Z 0.8746
228 L8J 0.8744
229 7NI 0.8742
230 CIT 0.8742
231 U1K 0.8741
232 W8G 0.8741
233 EY7 0.8737
234 8S0 0.8734
235 5RN 0.8733
236 28N 0.8733
237 4XY 0.8727
238 HWH 0.8726
239 V55 0.8724
240 GM7 0.8722
241 MB1 0.8722
242 TQU 0.8719
243 VXX 0.8718
244 NAG 0.8717
245 PEY 0.8716
246 HHT 0.8715
247 PRF 0.8714
248 D07 0.8714
249 MS0 0.8713
250 X09 0.8707
251 BCU 0.8706
252 LIP 0.8706
253 PXM 0.8703
254 3TJ 0.8700
255 XFE 0.8699
256 KIF 0.8698
257 KWH 0.8694
258 KYA 0.8693
259 NWD 0.8692
260 3IL 0.8692
261 NDG 0.8691
262 BN1 0.8690
263 KW8 0.8687
264 CFF 0.8683
265 TTL 0.8681
266 F12 0.8678
267 06B 0.8676
268 MOK 0.8675
269 EUG 0.8670
270 ASE 0.8670
271 2CL 0.8670
272 LTN 0.8668
273 FUJ 0.8664
274 BNT 0.8663
275 HQT 0.8661
276 Q71 0.8661
277 CTS 0.8659
278 TXW 0.8659
279 AMG 0.8658
280 1U6 0.8658
281 UEG 0.8657
282 2C2 0.8656
283 KGK 0.8655
284 PQK 0.8652
285 3DM 0.8652
286 GOE 0.8651
287 R6T 0.8651
288 9UL 0.8647
289 3R9 0.8646
290 PXL 0.8646
291 BMA 0.8644
292 X05 0.8639
293 12Q 0.8638
294 49N 0.8638
295 ONR 0.8637
296 IPD 0.8637
297 QAT 0.8637
298 92P 0.8635
299 KP6 0.8631
300 F0J 0.8628
301 WUB 0.8628
302 S3C 0.8628
303 CKU 0.8627
304 9R5 0.8625
305 Q77 0.8622
306 VKE 0.8617
307 5VJ 0.8616
308 D3M 0.8608
309 DBX 0.8607
310 RZH 0.8606
311 FWB 0.8604
312 1AL 0.8603
313 CTN 0.8601
314 F6P 0.8601
315 FRU 0.8600
316 MT5 0.8595
317 ZB1 0.8584
318 VOH 0.8576
319 4TU 0.8574
320 PHT 0.8558
321 IPT 0.8553
322 M4B 0.8548
323 AC2 0.8543
324 DTE 0.8541
325 GTQ 0.8527
326 PA1 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RTJ; Ligand: FAD; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 6rtj.bio1) has 82 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZK7 FAD 38.9722
2 4JDR FAD 40.7173
3 4JDR FAD 40.7173
4 3RNM FAD 44.8485
5 3RNM FAD 44.8485
6 5U8U FAD 45.5301
7 5U8U FAD 45.5301
8 4M52 FAD 45.7082
9 2F5Z FAD 46.8354
10 2F5Z FAD 46.8354
11 2F5Z FAD 46.8354
12 2F5Z FAD 46.8354
13 2F5Z FAD 46.8354
14 2F5Z FAD 46.8354
15 3LAD FAD 48.1092
16 3LAD FAD 48.1092
Pocket No.: 2; Query (leader) PDB : 6RTJ; Ligand: FAD; 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: 6rtj.bio1) has 82 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6RTJ; Ligand: FXH; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 6rtj.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZK7 FAD 38.9722
2 4JDR FAD 40.7173
3 4JDR FAD 40.7173
4 3RNM FAD 44.8485
5 3RNM FAD 44.8485
6 5U8U FAD 45.5301
7 5U8U FAD 45.5301
8 4M52 FAD 45.7082
9 2F5Z FAD 46.8354
10 2F5Z FAD 46.8354
11 2F5Z FAD 46.8354
12 2F5Z FAD 46.8354
13 2F5Z FAD 46.8354
14 2F5Z FAD 46.8354
15 3LAD FAD 48.1092
16 3LAD FAD 48.1092
Pocket No.: 4; Query (leader) PDB : 6RTJ; Ligand: FXH; 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: 6rtj.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
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