Receptor
PDB id Resolution Class Description Source Keywords
6F66 1.75 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE OMEGA 3S FROM T VERSICOLOR IN COMPLEX WITH 2,4-DIHYDROXYBENZOPHENONE TRAMETES VERSICOLOR GLUTATHIONE FUNGI POLYPHENOLS WOOD DECAYERS TRANSFERASE
Ref.: MOLECULAR RECOGNITION OF WOOD POLYPHENOLS BY PHASE DETOXIFICATION ENZYMES OF THE WHITE ROT TRAMETES VE SCI REP V. 8 8472 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CUT B:300;
A:300;
Valid;
Valid;
none;
none;
submit data
214.217 C13 H10 O3 c1ccc...
PEG A:303;
A:304;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
CA B:302;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GSH A:302;
B:303;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
GOL A:301;
B:301;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HPE 1.45 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE OMEGA 3S FROM T VERSICOLOR IN COMPLEX WITH THE GLUTATHIONE ADDUCT OF PHENETI SOTHIOCYANATE TRAMETES VERSICOLOR GLUTATHIONE TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURE OF TRAMETES VERSICOLOR GLUTATHIONE TR OMEGA 3S BOUND TO ITS CONJUGATION PRODUCT GLUTATHIONYL-PHENETHYLTHIOCARBAMATE REVEALS PLASTIC ITS ACTIVE SITE. PROTEIN SCI. V. 28 1143 2019
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6HPE - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
3 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
4 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
5 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6HPE - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
3 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
4 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
5 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6HPE - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
3 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
4 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
5 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 6F71 - CWE C15 H12 O5 c1cc(ccc1[....
12 6F70 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CUT; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 CUT 1 1
2 4EU 0.658537 0.954545
3 27M 0.605263 0.954545
4 CUH 0.489362 0.875
5 DOB 0.487805 0.826087
6 2FY 0.434783 0.730769
7 CUQ 0.416667 0.826087
Ligand no: 2; Ligand: GSH; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 0HH 0.528571 0.782609
18 GSB 0.528571 0.878049
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 P9H 0.486842 0.857143
24 GBI 0.486842 0.782609
25 48T 0.481013 0.8
26 L9X 0.480519 0.62069
27 GTD 0.480519 0.6
28 ESG 0.480519 0.62069
29 1R4 0.474359 0.62069
30 GIP 0.474359 0.6
31 GPS 0.468354 0.72
32 GPR 0.468354 0.72
33 GBP 0.468354 0.6
34 GAZ 0.457831 0.679245
35 GVX 0.45679 0.8
36 HFV 0.447761 0.8
37 ASV 0.446154 0.9
38 GNB 0.445783 0.6
39 W05 0.444444 0.923077
40 VB1 0.444444 0.9
41 LZ6 0.436782 0.692308
42 ACV 0.430769 0.878049
43 BCV 0.424242 0.9
44 CDH 0.424242 0.818182
45 2G2 0.42029 0.615385
46 HGA 0.42 0.622222
47 M8F 0.411765 0.837209
48 MEQ 0.411765 0.658537
49 TS4 0.410256 0.804348
50 M9F 0.405797 0.837209
51 KKA 0.4 0.894737
52 M2W 0.4 0.8
53 ACW 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: CUT; Similar ligands found: 385
No: Ligand Similarity coefficient
1 CH8 0.9845
2 MJ5 0.9781
3 TQL 0.9753
4 FPL 0.9731
5 LL1 0.9559
6 E9P 0.9542
7 8OE 0.9514
8 1OH 0.9493
9 8OB 0.9483
10 EQW 0.9452
11 22L 0.9443
12 BZQ 0.9419
13 DCN 0.9418
14 PYU 0.9406
15 HX8 0.9399
16 AVA 0.9380
17 GXG 0.9377
18 TCL 0.9376
19 2OH 0.9371
20 9W5 0.9370
21 0OY 0.9365
22 KWB 0.9352
23 D1Y 0.9351
24 DBE 0.9345
25 MEX 0.9343
26 7VF 0.9340
27 A7Q 0.9330
28 A8K 0.9328
29 FB4 0.9326
30 0OL 0.9318
31 S46 0.9309
32 ENG 0.9308
33 69K 0.9298
34 848 0.9297
35 QTV 0.9293
36 TRP 0.9291
37 3SU 0.9281
38 4FP 0.9280
39 M5E 0.9278
40 KF5 0.9267
41 4MP 0.9267
42 JA3 0.9264
43 3VW 0.9264
44 54X 0.9259
45 M5H 0.9252
46 6J9 0.9242
47 HA6 0.9235
48 EVO 0.9221
49 PV4 0.9221
50 9VQ 0.9217
51 SLY 0.9216
52 XI7 0.9207
53 RK4 0.9206
54 3TC 0.9205
55 LVY 0.9202
56 AED 0.9202
57 VM1 0.9201
58 X6P 0.9199
59 67Y 0.9194
60 3Y7 0.9188
61 MIL 0.9186
62 TCC 0.9183
63 EV2 0.9180
64 Q8G 0.9176
65 YIE 0.9165
66 RVE 0.9163
67 NIR 0.9161
68 536 0.9159
69 FT2 0.9154
70 S0F 0.9153
71 FT3 0.9149
72 LP8 0.9146
73 XFE 0.9145
74 1VK 0.9143
75 3QO 0.9142
76 7R4 0.9139
77 C0W 0.9136
78 0QW 0.9134
79 LTT 0.9132
80 AUV 0.9131
81 AX4 0.9128
82 FT1 0.9128
83 S0G 0.9122
84 WVV 0.9121
85 7ZL 0.9120
86 LTN 0.9119
87 LFQ 0.9117
88 DTR 0.9115
89 F63 0.9112
90 H7S 0.9111
91 W1G 0.9110
92 KYN 0.9108
93 6C5 0.9107
94 96Z 0.9104
95 OA1 0.9101
96 H48 0.9100
97 CC5 0.9099
98 R9G 0.9096
99 Q8D 0.9096
100 X29 0.9096
101 4Z9 0.9093
102 1U7 0.9093
103 SOJ 0.9090
104 TI7 0.9088
105 HXY 0.9080
106 54F 0.9078
107 B5A 0.9076
108 OX2 0.9071
109 3W1 0.9061
110 CFA 0.9057
111 FCW 0.9053
112 J47 0.9050
113 MD6 0.9044
114 GNW 0.9041
115 JAK 0.9039
116 N2Y 0.9038
117 C0H 0.9034
118 L3L 0.9032
119 EV3 0.9032
120 DUR 0.9029
121 BPY 0.9029
122 IOP 0.9029
123 2UB 0.9027
124 6ZW 0.9026
125 YUG 0.9022
126 JFS 0.9022
127 AOJ 0.9021
128 4GP 0.9020
129 61M 0.9019
130 78U 0.9018
131 78P 0.9016
132 977 0.9016
133 Q5M 0.9010
134 6HO 0.9004
135 B4O 0.9004
136 11X 0.9004
137 4RV 0.9003
138 LLT 0.8999
139 3IL 0.8999
140 MW5 0.8994
141 TQU 0.8993
142 SYE 0.8993
143 1HR 0.8988
144 PW1 0.8985
145 0OO 0.8983
146 T03 0.8979
147 5GT 0.8979
148 1QP 0.8978
149 ELH 0.8978
150 49P 0.8976
151 OJD 0.8975
152 3WJ 0.8973
153 43F 0.8973
154 AKD 0.8972
155 B4L 0.8972
156 6NZ 0.8966
157 92O 0.8965
158 CX4 0.8962
159 MDR 0.8959
160 3D1 0.8958
161 CR1 0.8954
162 M2E 0.8954
163 9GP 0.8953
164 2JX 0.8945
165 9F8 0.8944
166 6HX 0.8940
167 TZM 0.8940
168 5B2 0.8938
169 HMZ 0.8936
170 DCZ 0.8934
171 U7E 0.8931
172 EF2 0.8931
173 N1E 0.8930
174 URI 0.8930
175 EQA 0.8930
176 RKV 0.8925
177 EYM 0.8924
178 TCR 0.8920
179 MS0 0.8916
180 KFN 0.8916
181 ZME 0.8916
182 S1D 0.8911
183 363 0.8911
184 ERZ 0.8910
185 8GK 0.8909
186 A6H 0.8907
187 QMS 0.8905
188 MUX 0.8904
189 EAJ 0.8904
190 NBG 0.8896
191 SX3 0.8894
192 96R 0.8893
193 5NR 0.8892
194 5E4 0.8889
195 GG5 0.8888
196 L5D 0.8887
197 TXW 0.8887
198 DBS 0.8885
199 D2G 0.8879
200 NAL 0.8875
201 2UD 0.8868
202 A08 0.8866
203 KCH 0.8862
204 FMQ 0.8859
205 89J 0.8858
206 4L2 0.8857
207 5AD 0.8857
208 ETV 0.8853
209 CHQ 0.8853
210 BY5 0.8852
211 PFT 0.8852
212 5F5 0.8850
213 4I8 0.8846
214 2P3 0.8845
215 PZ8 0.8843
216 ENO 0.8842
217 F40 0.8841
218 IQ5 0.8838
219 TBN 0.8837
220 M3Q 0.8835
221 9FH 0.8834
222 1FL 0.8828
223 NAG 0.8824
224 H35 0.8822
225 3B4 0.8821
226 3C5 0.8819
227 MQB 0.8816
228 5OF 0.8815
229 77X 0.8815
230 6DE 0.8814
231 DHC 0.8814
232 5WS 0.8812
233 CTN 0.8812
234 JOB 0.8810
235 I46 0.8807
236 BXZ 0.8807
237 CKA 0.8807
238 9PL 0.8806
239 5WT 0.8805
240 TLF 0.8805
241 25O 0.8805
242 VBC 0.8805
243 PQT 0.8803
244 A7K 0.8801
245 6WS 0.8801
246 ADN 0.8800
247 BP3 0.8799
248 JSX 0.8799
249 D4G 0.8798
250 AX8 0.8797
251 ZMG 0.8796
252 29B 0.8795
253 XYP XYP 0.8791
254 38B 0.8788
255 JO5 0.8788
256 IOS 0.8787
257 VIB 0.8786
258 BC3 0.8784
259 1BN 0.8784
260 GXD 0.8781
261 3CA 0.8779
262 M6H 0.8779
263 FMB 0.8775
264 FMC 0.8774
265 E1P 0.8774
266 Q4G 0.8773
267 SOV 0.8769
268 ARJ 0.8768
269 FM2 0.8767
270 JP2 0.8765
271 56N 0.8764
272 IQQ 0.8763
273 AYS 0.8762
274 657 0.8760
275 GNR 0.8760
276 3LJ 0.8759
277 XYS XYS 0.8758
278 MMS 0.8756
279 PLP 0.8755
280 F52 0.8754
281 LWS 0.8752
282 1FF 0.8750
283 HWD 0.8749
284 3EB 0.8749
285 QTD 0.8748
286 QZ8 0.8747
287 HBI 0.8741
288 IMH 0.8736
289 BIE 0.8734
290 8RK 0.8734
291 36Z 0.8732
292 QTS 0.8731
293 S3C 0.8730
294 4K2 0.8729
295 A9O 0.8728
296 XIF XYP 0.8728
297 2JK 0.8727
298 THM 0.8723
299 5R8 0.8720
300 L07 0.8716
301 MP5 0.8716
302 C82 0.8712
303 WUB 0.8712
304 XYP XDN 0.8711
305 MUR 0.8708
306 XDN XYP 0.8708
307 NOS 0.8708
308 SRO 0.8707
309 0K7 0.8706
310 N2M 0.8703
311 JOH 0.8693
312 JHY 0.8693
313 5I5 0.8692
314 AMR 0.8691
315 JD7 0.8691
316 XYP XIF 0.8689
317 NLA 0.8685
318 42R 0.8681
319 GGB 0.8681
320 0OK 0.8680
321 G14 0.8680
322 PV1 0.8679
323 12R 0.8678
324 SKF 0.8677
325 GO8 0.8676
326 XDL XYP 0.8672
327 RQD 0.8668
328 EMU 0.8667
329 STT 0.8667
330 X0T 0.8665
331 BG6 0.8665
332 G6P 0.8665
333 GC2 0.8664
334 F4U 0.8663
335 16Z 0.8662
336 8NX 0.8661
337 AX5 0.8659
338 I59 0.8655
339 DK1 0.8654
340 2KU 0.8654
341 AZY 0.8653
342 XG1 0.8650
343 1KN 0.8648
344 6DP 0.8643
345 IAC 0.8637
346 DAH 0.8632
347 H4T 0.8627
348 54E 0.8627
349 LR2 0.8624
350 5R9 0.8622
351 TPR 0.8619
352 M4E 0.8619
353 FWD 0.8618
354 67X 0.8617
355 KYA 0.8615
356 CJB 0.8615
357 G1P 0.8614
358 DKZ 0.8608
359 LEL 0.8606
360 NDG 0.8605
361 KMP 0.8604
362 R9V 0.8600
363 P9E 0.8600
364 3AK 0.8595
365 I2E 0.8593
366 9JT 0.8586
367 BK9 0.8584
368 7G1 0.8580
369 EWG 0.8578
370 V1T 0.8575
371 AHL 0.8570
372 RPN 0.8570
373 DIH 0.8569
374 MZM 0.8568
375 NVU 0.8566
376 5AE 0.8565
377 SG2 0.8564
378 6HP 0.8555
379 XDI 0.8554
380 ZEA 0.8554
381 GMP 0.8533
382 9H2 0.8526
383 DKX 0.8522
384 AC2 0.8518
385 GDL 0.8506
Ligand no: 2; Ligand: GSH; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GSN 0.9495
2 MP2 0.9045
3 ALA ALA ALA ALA 0.8738
4 GGL CYW GLY 0.8570
5 DN8 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HPE; Ligand: GVX; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 6hpe.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 31.3008
2 4AGS GSH 31.3008
3 4AGS GSH 31.3008
4 1GWC GTX 33.0435
5 5LOL GSH 38.1395
6 1OYJ GSH 41.5584
Pocket No.: 2; Query (leader) PDB : 6HPE; Ligand: GVX; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 6hpe.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 31.3008
2 4AGS GSH 31.3008
3 4AGS GSH 31.3008
4 4AGS GSH 31.3008
5 4AGS GSH 31.3008
6 5LOL GSH 38.1395
7 1OYJ GSH 41.5584
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