Receptor
PDB id Resolution Class Description Source Keywords
3TVQ 1.67 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF TCM ARO/CYC COMPLEXED WITH TRANS-DIHIDR STREPTOMYCES GLAUCESCENS TETRACENOMYCIN AROMATASE CYCLASE TAXIFOLIN DIHYROQUERCETHELIX-GRIP FOLD MULTIFUNCTIONAL CYCLASE-DEHYDRATASE-3-O-METRANSFERASE TRANSFERASE
Ref.: INSIGHT INTO THE MOLECULAR BASIS OF AROMATIC POLYKE CYCLIZATION: CRYSTAL STRUCTURE AND IN VITRO CHARACT OF WHIE-ORFVI. BIOCHEMISTRY V. 51 3079 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DQH A:380;
 Valid;
 none;
 submit data
304.252 C15 H12 O7 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TVQ 1.67 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF TCM ARO/CYC COMPLEXED WITH TRANS-DIHIDR STREPTOMYCES GLAUCESCENS TETRACENOMYCIN AROMATASE CYCLASE TAXIFOLIN DIHYROQUERCETHELIX-GRIP FOLD MULTIFUNCTIONAL CYCLASE-DEHYDRATASE-3-O-METRANSFERASE TRANSFERASE
Ref.: INSIGHT INTO THE MOLECULAR BASIS OF AROMATIC POLYKE CYCLIZATION: CRYSTAL STRUCTURE AND IN VITRO CHARACT OF WHIE-ORFVI. BIOCHEMISTRY V. 51 3079 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 3TVQ - DQH C15 H12 O7 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 3TVQ - DQH C15 H12 O7 c1cc(c(cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3TL1 - JRO C14 H10 O5 CC1=Cc2cc3....
2 3TVQ - DQH C15 H12 O7 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DQH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DH2 1 1
2 DQH 1 1
3 28E 0.434783 0.875
4 KXN 0.434783 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: DQH; Similar ligands found: 315
No: Ligand Similarity coefficient
1 QUE 0.9996
2 LU2 0.9779
3 IRH 0.9746
4 KMP 0.9716
5 MYC 0.9702
6 6B5 0.9689
7 MRI 0.9678
8 NAR 0.9657
9 HWB 0.9625
10 MYU 0.9622
11 J8G 0.9616
12 7LU 0.9612
13 6JP 0.9526
14 FSE 0.9521
15 O9Z 0.9519
16 J8D 0.9517
17 O9Q 0.9501
18 AGI 0.9500
19 CC6 0.9478
20 O9T 0.9470
21 CWE 0.9442
22 3WL 0.9441
23 SAK 0.9430
24 DFV 0.9399
25 Q12 0.9341
26 6JM 0.9328
27 57D 0.9306
28 6BK 0.9300
29 3JC 0.9294
30 DDC 0.9293
31 6JO 0.9264
32 OUA 0.9218
33 AJ6 0.9206
34 AV6 0.9204
35 HUL 0.9198
36 DFL 0.9174
37 H32 0.9160
38 OSY 0.9148
39 3XL 0.9140
40 AX1 0.9138
41 E9L 0.9137
42 D4X 0.9133
43 Q19 0.9130
44 NKI 0.9129
45 B4L 0.9127
46 AJ4 0.9126
47 CDJ 0.9124
48 RGK 0.9118
49 OUG 0.9116
50 0H5 0.9115
51 3TI 0.9114
52 3F4 0.9110
53 BUX 0.9107
54 XZ1 0.9106
55 SZ5 0.9101
56 25F 0.9100
57 20D 0.9096
58 BL4 0.9094
59 VT3 0.9093
60 W8L 0.9092
61 A73 0.9089
62 H2W 0.9083
63 1R5 0.9074
64 1V1 0.9070
65 NU3 0.9062
66 M3W 0.9055
67 6QT 0.9055
68 DX7 0.9048
69 34L 0.9045
70 WLH 0.9045
71 2QV 0.9045
72 DX8 0.9043
73 PZB 0.9038
74 FL8 0.9038
75 1Q4 0.9037
76 7VF 0.9032
77 D4O 0.9030
78 40N 0.9025
79 79X 0.9024
80 08C 0.9024
81 X8E 0.9018
82 BL6 0.9018
83 FX5 0.9016
84 3QI 0.9013
85 97K 0.9008
86 SNJ 0.9008
87 4L2 0.9007
88 1UZ 0.9002
89 1V8 0.9002
90 5DE 0.9001
91 7G2 0.8998
92 GEN 0.8996
93 BRY 0.8996
94 91F 0.8995
95 T5J 0.8993
96 NPZ 0.8993
97 F40 0.8992
98 E3U 0.8986
99 D64 0.8986
100 35K 0.8984
101 4L6 0.8983
102 BZC 0.8983
103 3GX 0.8980
104 SGW 0.8980
105 A63 0.8978
106 L3L 0.8977
107 5WW 0.8976
108 SDN 0.8971
109 6DQ 0.8971
110 BHF 0.8965
111 21E 0.8965
112 6XC 0.8963
113 TH1 0.8961
114 LI7 0.8950
115 IMK 0.8936
116 0SX 0.8934
117 BJ4 0.8933
118 E6Q 0.8933
119 338 0.8931
120 BL7 0.8930
121 7M5 0.8929
122 X8I 0.8928
123 M16 0.8926
124 9CE 0.8916
125 2QU 0.8912
126 196 0.8908
127 1HP 0.8908
128 5NN 0.8906
129 YJX 0.8905
130 4YF 0.8905
131 E98 0.8904
132 4RV 0.8902
133 SU9 0.8900
134 8E3 0.8897
135 69W 0.8897
136 697 0.8896
137 6DE 0.8893
138 15Q 0.8892
139 NYJ 0.8890
140 27F 0.8887
141 AIQ 0.8887
142 LVY 0.8883
143 A64 0.8882
144 YEX 0.8880
145 4K2 0.8879
146 3WO 0.8875
147 3WN 0.8875
148 1TJ 0.8868
149 P34 0.8867
150 5EZ 0.8866
151 041 0.8866
152 BIT 0.8866
153 OSJ 0.8860
154 6FX 0.8860
155 XYP XIM 0.8857
156 AUE 0.8856
157 FL9 0.8856
158 22T 0.8855
159 7L4 0.8855
160 1V4 0.8854
161 QS4 0.8851
162 E92 0.8850
163 Y70 0.8848
164 OT4 0.8845
165 F36 0.8844
166 CUE 0.8841
167 FY8 0.8840
168 9XZ 0.8838
169 1UR 0.8836
170 LIG 0.8829
171 Q92 0.8828
172 AUG 0.8825
173 0MB 0.8825
174 MT6 0.8822
175 I0D 0.8818
176 7FC 0.8817
177 3DE 0.8814
178 TVC 0.8813
179 AJ8 0.8812
180 XYP XYP 0.8808
181 K8W 0.8807
182 Q11 0.8802
183 0O7 0.8801
184 FZB 0.8801
185 P4L 0.8799
186 NVS 0.8798
187 6X1 0.8797
188 3G5 0.8791
189 Q9G 0.8790
190 1FL 0.8789
191 EBB 0.8786
192 O53 0.8783
193 FNT 0.8779
194 47X 0.8777
195 G2V 0.8772
196 8EC 0.8770
197 Q7U 0.8769
198 1UT 0.8768
199 1V0 0.8767
200 BER 0.8764
201 L6Y 0.8763
202 WST 0.8763
203 DTQ 0.8761
204 L2K 0.8760
205 8E6 0.8756
206 3WJ 0.8756
207 CMG 0.8756
208 8M5 0.8755
209 WG8 0.8755
210 KOM 0.8754
211 553 0.8750
212 DEH 0.8748
213 TGW 0.8747
214 3WK 0.8742
215 2ZI 0.8739
216 0OK 0.8737
217 0DF 0.8736
218 IW6 0.8736
219 1V3 0.8735
220 PIQ 0.8732
221 UAY 0.8730
222 GQZ 0.8725
223 2V4 0.8724
224 T21 0.8722
225 MHB 0.8721
226 DX2 0.8719
227 6QX 0.8716
228 ESM 0.8710
229 DN8 0.8710
230 4ZF 0.8708
231 Q8G 0.8706
232 499 0.8702
233 5XM 0.8701
234 108 0.8692
235 M08 0.8691
236 EV2 0.8690
237 3Q0 0.8689
238 HH6 0.8682
239 AOB 0.8679
240 4CN 0.8677
241 DLZ 0.8677
242 OSD 0.8677
243 2JX 0.8675
244 4YE 0.8674
245 OA4 0.8671
246 1AV 0.8670
247 E8Z 0.8670
248 KS5 0.8670
249 0HV 0.8665
250 IY5 0.8662
251 UUL 0.8662
252 6WL 0.8660
253 D5F 0.8657
254 29F 0.8654
255 HCC 0.8649
256 IDD 0.8648
257 F4U 0.8647
258 9K2 0.8646
259 NW1 0.8646
260 NIF 0.8646
261 18E 0.8645
262 B2L 0.8645
263 6TJ 0.8644
264 ML2 0.8643
265 T61 0.8642
266 SIJ 0.8642
267 W2E 0.8640
268 Q8D 0.8638
269 3AK 0.8637
270 ERJ 0.8637
271 76P 0.8636
272 0DJ 0.8634
273 ECZ 0.8633
274 GKW 0.8626
275 BK2 0.8625
276 ML1 0.8625
277 EES 0.8624
278 3CA 0.8622
279 122 0.8618
280 5ZM 0.8617
281 INR 0.8614
282 FHI 0.8613
283 GJW 0.8608
284 BU7 0.8605
285 IQZ 0.8604
286 5YA 0.8600
287 31F 0.8593
288 1K0 0.8590
289 SLX 0.8588
290 QUG 0.8584
291 YE7 0.8581
292 EI1 0.8578
293 7FZ 0.8577
294 35G 0.8576
295 3UG 0.8576
296 7DE 0.8575
297 DMB 0.8573
298 Q5M 0.8573
299 FO2 0.8569
300 2WF 0.8567
301 XAV 0.8566
302 2GQ 0.8562
303 ECS 0.8560
304 3RH 0.8555
305 5KN 0.8555
306 OAQ 0.8553
307 QC1 0.8549
308 06R 0.8540
309 WUL 0.8539
310 PE2 0.8536
311 GNG 0.8524
312 A45 0.8520
313 136 0.8519
314 TVZ 0.8517
315 GN5 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TVQ; Ligand: DQH; 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: 3tvq.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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