Receptor
PDB id Resolution Class Description Source Keywords
6F67 2.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE OMEGA 3S FROM T VERSICOLOR IN COMPLEX WITH 3,4-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
PEG B:301;
A:301;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
CA B:303;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CUQ B:302;
A:300;
 Valid;
Valid;
 none;
none;
 submit data
214.217 C13 H10 O3 c1ccc...
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: CUQ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CUQ 1 1
2 DHB 0.45 0.826087
3 CUH 0.416667 0.875
4 CUT 0.416667 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: CUQ; Similar ligands found: 336
No: Ligand Similarity coefficient
1 DBE 0.9544
2 XI7 0.9522
3 1HR 0.9512
4 1AJ 0.9498
5 BZQ 0.9459
6 SOJ 0.9424
7 0OY 0.9413
8 3VW 0.9387
9 0OL 0.9386
10 OJD 0.9365
11 848 0.9333
12 S46 0.9331
13 DE7 0.9323
14 MJ5 0.9323
15 SQM 0.9320
16 EQW 0.9314
17 5B2 0.9313
18 FPL 0.9310
19 HX8 0.9307
20 0ON 0.9305
21 11X 0.9291
22 NAL 0.9277
23 0OM 0.9272
24 4FP 0.9271
25 EQA 0.9267
26 M2E 0.9267
27 68B 0.9259
28 CH8 0.9257
29 A8K 0.9253
30 PIQ 0.9250
31 M5E 0.9249
32 BZM 0.9248
33 OA1 0.9245
34 KYN 0.9233
35 S7D 0.9232
36 EV2 0.9217
37 GNW 0.9205
38 4MP 0.9200
39 B5A 0.9195
40 BVS 0.9194
41 22F 0.9192
42 AVA 0.9186
43 6HO 0.9186
44 AUV 0.9182
45 A7Q 0.9179
46 L5D 0.9179
47 S0F 0.9174
48 27M 0.9174
49 X29 0.9169
50 9JT 0.9167
51 54F 0.9162
52 7ZL 0.9159
53 JF5 0.9158
54 9ME 0.9158
55 CC5 0.9157
56 BC3 0.9155
57 JA3 0.9154
58 8OB 0.9153
59 ERZ 0.9151
60 TCL 0.9150
61 DCN 0.9146
62 5S9 0.9145
63 R9G 0.9144
64 2JX 0.9137
65 GZV 0.9137
66 AX5 0.9134
67 TRP 0.9131
68 4EU 0.9128
69 LVY 0.9123
70 LJ4 0.9122
71 6C5 0.9115
72 LL1 0.9108
73 H7S 0.9108
74 LFQ 0.9107
75 0UL 0.9104
76 YE6 0.9096
77 H35 0.9094
78 LZ5 0.9093
79 PFT 0.9092
80 5AD 0.9084
81 KF5 0.9081
82 JFS 0.9079
83 C0Y 0.9077
84 HH6 0.9075
85 AX4 0.9074
86 TPM 0.9073
87 EMU 0.9073
88 X6P 0.9070
89 E9P 0.9063
90 JSX 0.9062
91 LR2 0.9060
92 4AU 0.9058
93 69K 0.9055
94 TCW 0.9052
95 MEX 0.9049
96 NIY 0.9048
97 C0H 0.9048
98 5C1 0.9046
99 IQQ 0.9045
100 Q4G 0.9044
101 KWB 0.9043
102 WDW 0.9042
103 6C8 0.9039
104 2P3 0.9037
105 CBE 0.9033
106 D4G 0.9022
107 WVV 0.9022
108 A9B 0.9018
109 5TO 0.9015
110 D1Y 0.9015
111 MQS 0.9008
112 DAH 0.9008
113 TZM 0.9005
114 M78 0.9005
115 RK4 0.8996
116 KUP 0.8996
117 S1D 0.8992
118 1VK 0.8991
119 N2Y 0.8990
120 VBC 0.8988
121 VM1 0.8985
122 272 0.8983
123 ARJ 0.8980
124 1XS 0.8978
125 PYU 0.8976
126 XIF XYP 0.8976
127 JVD 0.8975
128 657 0.8971
129 SX3 0.8970
130 TCR 0.8967
131 TCC 0.8964
132 NFZ 0.8959
133 G14 0.8959
134 JGY 0.8957
135 5R9 0.8956
136 AMR 0.8956
137 8OE 0.8955
138 3VQ 0.8955
139 28A 0.8952
140 SJR 0.8948
141 BSA 0.8942
142 5ZM 0.8942
143 3GX 0.8942
144 22T 0.8939
145 FCW 0.8936
146 88X 0.8934
147 XYP XYP 0.8934
148 9W5 0.8933
149 ZEA 0.8933
150 DTR 0.8930
151 XYP XDN 0.8928
152 ZZA 0.8927
153 EAT 0.8927
154 3D1 0.8926
155 BXZ 0.8926
156 LWS 0.8921
157 833 0.8917
158 DXK 0.8916
159 92O 0.8915
160 XDL XYP 0.8912
161 EAJ 0.8912
162 HXY 0.8911
163 SZA 0.8910
164 XYP XIF 0.8909
165 DP4 0.8906
166 D2G 0.8905
167 XEV 0.8905
168 XDN XYP 0.8904
169 2LW 0.8893
170 LTN 0.8892
171 PV1 0.8892
172 0QV 0.8890
173 5O6 0.8887
174 RVE 0.8883
175 96Z 0.8882
176 FT6 0.8882
177 7EH 0.8880
178 DBS 0.8879
179 YZ9 0.8877
180 5NN 0.8876
181 DHC 0.8876
182 0QA 0.8875
183 HBI 0.8873
184 3W1 0.8872
185 FMQ 0.8872
186 ARG 0.8871
187 D25 0.8869
188 NPS 0.8865
189 50Q 0.8864
190 5R8 0.8863
191 MMS 0.8863
192 0OO 0.8862
193 Q8G 0.8862
194 F91 0.8862
195 HA6 0.8861
196 Q8D 0.8860
197 KCH 0.8857
198 3QO 0.8852
199 3XH 0.8852
200 E9S 0.8852
201 HLP 0.8851
202 C82 0.8850
203 49P 0.8850
204 1FL 0.8841
205 2LT 0.8839
206 0OK 0.8838
207 42R 0.8834
208 P2L 0.8831
209 4Z9 0.8826
210 4I8 0.8824
211 1YO 0.8824
212 9CE 0.8816
213 C0W 0.8815
214 FYR 0.8814
215 SVG 0.8813
216 IOP 0.8808
217 27K 0.8804
218 6DQ 0.8802
219 H48 0.8801
220 3QI 0.8798
221 3IL 0.8798
222 RKV 0.8795
223 0K7 0.8793
224 B4L 0.8792
225 XYS XYS 0.8790
226 XIL 0.8790
227 9FH 0.8787
228 DIH 0.8786
229 BIO 0.8783
230 J1K 0.8782
231 ENO 0.8781
232 A08 0.8781
233 C53 0.8781
234 TIA 0.8780
235 2D2 0.8777
236 FER 0.8775
237 QME 0.8775
238 E6Q 0.8773
239 GXG 0.8773
240 SYE 0.8770
241 F40 0.8763
242 ZRK 0.8760
243 6ZX 0.8757
244 A4V 0.8757
245 JCZ 0.8752
246 Q2S 0.8748
247 VJJ 0.8746
248 STV 0.8745
249 8CV 0.8741
250 AZY 0.8739
251 K80 0.8737
252 3WJ 0.8736
253 MW5 0.8733
254 3CA 0.8733
255 RFZ 0.8730
256 77X 0.8728
257 GJK 0.8726
258 CW6 0.8725
259 PLR 0.8723
260 363 0.8720
261 M6H 0.8719
262 QC1 0.8718
263 89J 0.8718
264 J38 0.8714
265 PZ8 0.8712
266 D64 0.8703
267 12R 0.8703
268 TQL 0.8702
269 NOC 0.8700
270 TYR 0.8695
271 78U 0.8692
272 EVO 0.8691
273 4L2 0.8688
274 Q9P 0.8686
275 DTY 0.8683
276 4K2 0.8681
277 I2E 0.8679
278 7R4 0.8674
279 C4F 0.8670
280 3KJ 0.8669
281 DX2 0.8663
282 DA2 0.8659
283 X0T 0.8656
284 6J9 0.8653
285 1A5 0.8652
286 B2E 0.8651
287 GXD 0.8650
288 6H2 0.8649
289 41L 0.8646
290 3WL 0.8645
291 0X2 0.8642
292 U7E 0.8642
293 7MX 0.8641
294 OA4 0.8638
295 LZJ 0.8637
296 8RK 0.8631
297 G30 0.8627
298 MDR 0.8623
299 2OH 0.8623
300 CSN 0.8623
301 JHY 0.8623
302 5F1 0.8622
303 UN3 0.8621
304 QTV 0.8617
305 5GT 0.8617
306 54X 0.8614
307 NYJ 0.8613
308 38B 0.8613
309 56N 0.8611
310 EWG 0.8610
311 7MW 0.8605
312 0D1 0.8600
313 FM2 0.8594
314 XYP XYS 0.8594
315 3L1 0.8593
316 AUY 0.8593
317 S7G 0.8584
318 3C5 0.8577
319 L22 0.8575
320 1PS 0.8572
321 W23 0.8568
322 T03 0.8566
323 1KN 0.8564
324 MIL 0.8563
325 PLP 0.8563
326 DFL 0.8561
327 AWE 0.8557
328 0NX 0.8554
329 FF2 0.8552
330 Y3L 0.8547
331 L1T 0.8545
332 SSY 0.8543
333 7O4 0.8541
334 HO6 0.8540
335 SLY 0.8513
336 RPN 0.8509
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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