Receptor
PDB id Resolution Class Description Source Keywords
3GNC 2.15 Å EC: 1.3.99.7 CRYSTAL STRUCTURE OF GLUTARYL-COA DEHYDROGENASE FROM BURKHOL PSEUDOMALLEI WITH FRAGMENT 6421 BURKHOLDERIA PSEUDOMALLEI OXIDOREDUCTASE STRUCTURAL GENOMICS SEATTLE STRUCTURAL GENOCENTER FOR INFECTIOUS DISEASE SSGCID
Ref.: PROBING CONFORMATIONAL STATES OF GLUTARYL-COA DEHYD BY FRAGMENT SCREENING. ACTA CRYSTALLOGR.,SECT.F V. 67 1060 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE B:397;
C:397;
D:397;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
QQQ A:397;
B:396;
C:396;
D:396;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
240.279 C10 H12 N2 O3 S CC(C)...
SO4 A:396;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GQT 1.99 Å EC: 1.3.99.7 CRYSTAL STRUCTURE OF GLUTARYL-COA DEHYDROGENASE FROM BURKHOL PSEUDOMALLEI WITH FRAGMENT (1,4-DIMETHYL-1,2,3,4- T ETRAHYDROQUINOXALIN-6-YL)METHYLAMINE BURKHOLDERIA PSEUDOMALLEI SSGCID SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DIGLUTARYL-COA DEHYDROGENASE BUPSA.00027.A FRAGMENT CRYSTALFRAGMENTS OF LIFE OXIDOREDUCTASE
Ref.: PROBING CONFORMATIONAL STATES OF GLUTARYL-COA DEHYD BY FRAGMENT SCREENING. ACTA CRYSTALLOGR.,SECT.F V. 67 1060 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
2 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
3 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
2 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
4 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
5 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
6 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3PFD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
11 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
12 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
13 1JQI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 6AF6 - PRO GLY n/a n/a
16 5ZW2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 5ZW7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
18 5ZW8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
19 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
22 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QQQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QQQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QQQ; Similar ligands found: 296
No: Ligand Similarity coefficient
1 5VJ 0.9195
2 AVR 0.9183
3 5NS 0.9178
4 8MO 0.9169
5 60Q 0.9123
6 LT8 0.9111
7 Q71 0.9079
8 S8A 0.9047
9 QMS 0.9036
10 AA 0.9020
11 KYA 0.9016
12 LZ2 0.9015
13 20J 0.9004
14 BNX 0.8997
15 4KL 0.8984
16 LDR 0.8981
17 9AP 0.8968
18 GHM 0.8961
19 GJS 0.8960
20 YQA 0.8959
21 DNA 0.8955
22 GM7 0.8954
23 M5N 0.8950
24 B5D 0.8949
25 QX4 0.8942
26 QAT 0.8941
27 XHP 0.8933
28 PEY 0.8932
29 4NO 0.8931
30 4RU 0.8930
31 39U 0.8930
32 H5B 0.8928
33 ANF 0.8926
34 ST1 0.8926
35 ZZ8 0.8925
36 PX7 0.8923
37 JYB 0.8923
38 Z5P 0.8923
39 67X 0.8922
40 J01 0.8920
41 CKA 0.8920
42 THA 0.8917
43 OTW 0.8913
44 6ME 0.8911
45 3J8 0.8908
46 27B 0.8902
47 Q7A 0.8893
48 TXW 0.8893
49 6VD 0.8892
50 MAJ 0.8891
51 LOG 0.8890
52 QAS 0.8887
53 GZ8 0.8886
54 MAG 0.8886
55 0JD 0.8877
56 0FO 0.8869
57 15N 0.8867
58 GJP 0.8867
59 MVN 0.8867
60 B62 0.8866
61 SKF 0.8865
62 1HN 0.8863
63 Q77 0.8862
64 S0E 0.8862
65 FDR 0.8861
66 BZJ 0.8859
67 DQU 0.8858
68 X8D 0.8856
69 4MU 0.8851
70 K2P 0.8849
71 FBG 0.8845
72 BHQ 0.8845
73 5NE 0.8843
74 PRZ 0.8839
75 30G 0.8834
76 KMY 0.8833
77 HA5 0.8831
78 8HC 0.8830
79 2O6 0.8828
80 E1T 0.8827
81 44W 0.8826
82 4V6 0.8822
83 GDL 0.8821
84 KGK 0.8817
85 EVF 0.8816
86 IOS 0.8813
87 MHK 0.8808
88 MEW 0.8805
89 AJ2 0.8803
90 RXA 0.8803
91 4HC 0.8802
92 J9W 0.8796
93 CLZ 0.8796
94 SXS 0.8796
95 MUA 0.8790
96 0FK 0.8788
97 NLA 0.8785
98 6BL 0.8784
99 0W8 0.8783
100 P9E 0.8782
101 URC 0.8782
102 TWO 0.8778
103 2KA 0.8776
104 GT0 0.8775
105 L7T 0.8774
106 7ME 0.8770
107 VK3 0.8770
108 BPU 0.8769
109 GNM 0.8769
110 3TJ 0.8767
111 AQO 0.8766
112 3R4 0.8766
113 KJ5 0.8765
114 9ZE 0.8762
115 DNC 0.8761
116 NID 0.8761
117 NAG 0.8761
118 JG8 0.8758
119 EJZ 0.8757
120 DRG 0.8757
121 06B 0.8756
122 GO1 0.8756
123 Q24 0.8754
124 M5K 0.8753
125 582 0.8750
126 MT8 0.8749
127 3GQ 0.8746
128 B56 0.8745
129 36E 0.8743
130 IAC 0.8741
131 44V 0.8740
132 UAN 0.8739
133 HQD 0.8737
134 1F1 0.8737
135 8WO 0.8737
136 9R5 0.8737
137 3E2 0.8735
138 6NT 0.8735
139 6DP 0.8732
140 5GT 0.8732
141 0N7 0.8732
142 BA5 0.8731
143 DX3 0.8730
144 OTD 0.8730
145 SNG 0.8728
146 61O 0.8728
147 TT4 0.8728
148 PE0 0.8728
149 4TU 0.8727
150 ROI 0.8725
151 5WY 0.8725
152 M1Q 0.8723
153 2AK 0.8723
154 68A 0.8722
155 OA3 0.8720
156 2JK 0.8719
157 PXL 0.8719
158 PJW 0.8718
159 L46 0.8718
160 SLS 0.8717
161 M6N 0.8717
162 INE 0.8716
163 BGC 0.8716
164 F69 0.8712
165 0HO 0.8712
166 NQ 0.8711
167 3NY 0.8710
168 NQM 0.8710
169 091 0.8708
170 C2Y 0.8708
171 3A9 0.8708
172 GO0 0.8706
173 EUE 0.8706
174 344 0.8705
175 R6T 0.8703
176 IBM 0.8702
177 5NI 0.8701
178 0F9 0.8700
179 6NI 0.8696
180 535 0.8691
181 2LY 0.8689
182 PH2 0.8684
183 PXM 0.8684
184 DX1 0.8682
185 537 0.8681
186 7A2 0.8680
187 UEG 0.8679
188 EV2 0.8679
189 AZ8 0.8678
190 7ZE 0.8676
191 QPR 0.8675
192 ICO 0.8675
193 JAW 0.8674
194 7CT 0.8673
195 PQ0 0.8670
196 SVD 0.8669
197 0FN 0.8669
198 0HN 0.8668
199 B60 0.8666
200 0GZ 0.8665
201 9FL 0.8664
202 UFO 0.8663
203 8GK 0.8662
204 2ZM 0.8662
205 MAQ 0.8662
206 ZYR 0.8661
207 2ZQ 0.8660
208 49N 0.8660
209 49O 0.8660
210 XAZ 0.8660
211 8TX 0.8660
212 2FQ 0.8659
213 AIN 0.8659
214 DK1 0.8658
215 9CA 0.8656
216 HHR 0.8655
217 6KT 0.8654
218 2HU 0.8651
219 HLD 0.8651
220 E7Z 0.8650
221 92P 0.8649
222 0XT 0.8648
223 5PX 0.8648
224 4Z4 0.8647
225 QBK 0.8646
226 EXD 0.8644
227 F1A 0.8642
228 28N 0.8639
229 5RN 0.8639
230 BEA 0.8638
231 CSN 0.8638
232 2K8 0.8637
233 N2I 0.8636
234 G1P 0.8635
235 AZ9 0.8635
236 PMP 0.8632
237 I6G 0.8632
238 ARP 0.8632
239 PHT 0.8632
240 GCV 0.8629
241 8ZE 0.8629
242 APS 0.8628
243 7MX 0.8628
244 ABI 0.8626
245 226 0.8624
246 FLV 0.8624
247 5RO 0.8620
248 APZ 0.8620
249 I4D 0.8620
250 N2M 0.8618
251 JXN 0.8617
252 GTC 0.8614
253 8XL 0.8614
254 54X 0.8612
255 X09 0.8612
256 KBB 0.8611
257 TOF 0.8610
258 IP2 0.8609
259 9X5 0.8608
260 B55 0.8606
261 7VS 0.8606
262 BTY 0.8606
263 Z21 0.8605
264 HHS 0.8605
265 JB8 0.8604
266 2J9 0.8602
267 KW8 0.8602
268 9FE 0.8599
269 NTM 0.8598
270 HHT 0.8596
271 M2K 0.8596
272 DNF 0.8593
273 2FY 0.8592
274 5XW 0.8590
275 75K 0.8583
276 N8Y 0.8582
277 X0W 0.8581
278 8NX 0.8578
279 DRL 0.8576
280 3MG 0.8568
281 TNF 0.8567
282 SG2 0.8565
283 VUP 0.8561
284 D07 0.8559
285 E1K 0.8559
286 JTA 0.8557
287 N1E 0.8555
288 PLP 0.8554
289 GNV 0.8546
290 ONR 0.8545
291 F2W 0.8542
292 JP2 0.8532
293 JDN 0.8531
294 JR2 0.8526
295 KJY 0.8513
296 HJ7 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GQT; Ligand: UFO; 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: 3gqt.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GQT; Ligand: UFO; 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: 3gqt.bio4) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3GQT; Ligand: UFO; 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: 3gqt.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback