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Receptor
PDB id Resolution Class Description Source Keywords
2Q8H 2 Å EC: 2.7.11.2 STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 1 IN COMP DICHLOROACETATE (DCA) HOMO SAPIENS GHKL ATPASE/KINASE FAMILY PYRUVATE DEHYDROGENASE COMPLEX MITOCHONDRIAL KINASE DICHROLOACETATE TRANSFERASE
Ref.: DISTINCT STRUCTURAL MECHANISMS FOR INHIBITION OF PY DEHYDROGENASE KINASE ISOFORMS BY AZD7545, DICHLOROA AND RADICICOL. STRUCTURE V. 15 992 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:437;
Part of Protein;
none;
submit data
39.098 K [K+]
TF4 A:438;
Valid;
none;
Ki = 1 mM
128.942 C2 H2 Cl2 O2 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q8G 1.9 Å EC: 2.7.11.2 STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 1 IN COMP GLUCOSE-LOWERING DRUG AZD7545 HOMO SAPIENS GHKL ATPASE/KINASE FAMILY PYRUVATE DEHYDROGENASE COMPLEX MITOCHONDRIAL KINASE GLUCOSE-LOWERING DRUG AZD7545 TRANSF
Ref.: DISTINCT STRUCTURAL MECHANISMS FOR INHIBITION OF PY DEHYDROGENASE KINASE ISOFORMS BY AZD7545, DICHLOROA AND RADICICOL. STRUCTURE V. 15 992 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BU8 - TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 1JM6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
4 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
5 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
6 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
7 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
8 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
9 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
10 5J6A ic50 = 58 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
11 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
12 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
14 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
16 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
17 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
18 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
19 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BU8 - TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 1JM6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
4 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
5 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
6 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
7 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
8 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
9 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
10 5J6A ic50 = 58 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
11 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
12 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
14 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
16 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
17 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
18 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
19 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TF4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TF4 1 1
2 39J 0.473684 0.692308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q8G; Ligand: AZX; Similar sites found with APoc: 345
This union binding pocket(no: 1) in the query (biounit: 2q8g.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3RET PYR None
2 3RET SAL None
3 4F4S EFO None
4 6AYH C3G None
5 4OOE FOM 1.23762
6 1NF8 BOG 1.44928
7 3F3E LEU 1.4742
8 6FX0 E9T 1.4742
9 1IID NHM 1.4742
10 1T27 PCW 1.47601
11 6BA2 7KM 1.69492
12 1LLF F23 1.7199
13 6FQZ 6PG 1.7199
14 4TMK T5A 1.87793
15 5A8E XTK 1.90476
16 4ZBR DIF 1.9656
17 4ZBR NPS 1.9656
18 2HI4 BHF 1.9656
19 2NP9 YE1 1.9656
20 1XSE NDP 2.0339
21 1MDZ DCS 2.03562
22 1IYK MYA 2.04082
23 4HY1 19X 2.05128
24 3ET1 ET1 2.06186
25 1UHK CZN 2.09424
26 5NTP 98E 2.10084
27 3BEJ MUF 2.10084
28 3W54 RNB 2.12766
29 4V24 GYR 2.15633
30 3RUU 37G 2.18341
31 4BNU 9KQ 2.23048
32 5W8Q BU4 2.30769
33 6EL3 NAP 2.3622
34 3E70 GDP 2.43902
35 3HB5 E2B 2.44648
36 4O1Z MXM 2.457
37 5OSW DIU 2.457
38 2X5W K2B 2.457
39 1RDT 570 2.46479
40 5TUX ECH 2.47678
41 4HEE 14R 2.48227
42 1FM9 570 2.57353
43 3FUR Z12 2.57353
44 1YYE 196 2.61194
45 4OB6 S2T 2.6393
46 5DUF G7A 2.6616
47 1U25 IHS 2.67062
48 5K53 STE 2.67176
49 4COL DTP 2.7027
50 3LN0 52B 2.7027
51 1J78 VDY 2.7027
52 4V3I ASP LEU THR ARG PRO 2.72374
53 2I0G I0G 2.72374
54 3E8T UQ8 2.72727
55 1TMX HGX 2.73038
56 4E2J MOF 2.8
57 3GN8 DEX 2.81124
58 5UFS 1TA 2.82258
59 4TMN 0PK 2.8481
60 4OMJ 2TX 2.8777
61 1U3R 338 2.90456
62 3OLL EST 2.91667
63 4X8D AVI 2.9484
64 1FP1 HCC 2.95699
65 5HZ9 5M8 2.96296
66 5Z1N PEF 2.97619
67 6F8B CXH 2.99003
68 3P3G 3P3 3
69 3P3G UKW 3
70 3V49 PK0 3.00752
71 5DK4 5BX 3.03951
72 2ZCQ B65 3.07167
73 5V13 JH3 3.125
74 2RH1 CAU 3.1941
75 3UR0 SVR 3.1941
76 5C1M OLC 3.2
77 4RI1 ACO 3.22581
78 2Z7I 742 3.23529
79 2E2R 2OH 3.27869
80 1UVC STE 3.2967
81 6BQ6 TER 3.32326
82 4DE3 DN8 3.42205
83 3U3U EAH 3.43348
84 5LOF 70R 3.4398
85 4BR5 ANP 3.4398
86 4MRP GSH 3.4398
87 5UWA 8ND 3.44828
88 2QZO KN1 3.48837
89 4MGA 27L 3.52941
90 4MGB XDH 3.52941
91 2R42 FPS 3.5443
92 3WCA FPS 3.56164
93 4OKZ 3E9 3.56164
94 4UBS DIF 3.56234
95 5AAV GW5 3.57143
96 2Q1H AS4 3.6
97 1VR0 3SL 3.64372
98 2ABS ACP 3.65535
99 4CLI 5P8 3.66972
100 2XCG XCG 3.6855
101 4NU0 AP5 3.68664
102 2A1L PCW 3.7037
103 3G5K BB2 3.82514
104 5FM0 WAQ 3.84615
105 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.91304
106 1ZGA HMK 3.92157
107 5IKR ID8 3.9312
108 3T6E UQ9 3.93258
109 3T6E MQ9 3.93258
110 1USF NAP 3.93258
111 2C9E PID 3.97554
112 3GZ9 D32 4.08922
113 3FRQ ERY 4.10256
114 3T31 DCQ 4.11899
115 4D7M TDC 4.14747
116 5WIU AQD 4.1769
117 3QCJ NX4 4.19355
118 5EEH SAH 4.25532
119 1NHZ 486 4.28571
120 1GEG GLC 4.29688
121 3GKJ HC3 4.31034
122 5YX4 HCC 4.31034
123 1OYJ GSH 4.329
124 4YC9 4C1 4.34783
125 1WMA AB3 4.34783
126 3ZJ0 ACO 4.36893
127 5SVV FMN 4.37956
128 4WGF HX2 4.39024
129 2IMP LAC 4.4226
130 4NKW PLO 4.4226
131 1F5N GNP 4.4226
132 1NP7 FAD 4.4226
133 4OIV XX9 4.42478
134 3VRV YSD 4.42804
135 5XPL 8C9 4.42804
136 3HCN CHD 4.45682
137 6ARJ BW4 4.58453
138 6ARJ SAH 4.58453
139 2VZZ SCA 4.58716
140 3GXO MQA 4.60705
141 2BTO GTP 4.62963
142 4Q0A 4OA 4.63576
143 4V1F BQ1 4.65116
144 5LGA 6VH 4.66667
145 5E7V M7E 4.66667
146 2OBD PCW 4.6683
147 5M67 ADE 4.6683
148 5M67 NAD 4.6683
149 1M2Z DEX 4.66926
150 1M2Z BOG 4.66926
151 3BQD DAY 4.70588
152 4P6X HCY 4.70588
153 5G3N X28 4.72441
154 6CAY ERG 4.73373
155 1R6N 434 4.73934
156 1M13 HYF 4.74684
157 1G27 BB1 4.7619
158 4P6W MOF 4.7619
159 4EKQ NPO 4.81283
160 2FP2 TSA 4.81928
161 2OKL BB2 4.86486
162 5ESO TDP 4.914
163 5ESO ISC 4.914
164 3NJ4 NAD 4.914
165 3ICS COA 4.914
166 4EOX 0S5 4.92611
167 3QKD HI0 4.97238
168 1SR7 MOF 5.01931
169 5BYK A3P 5.01931
170 5BYK OAQ 5.01931
171 4QC6 30N 5.02793
172 6FS0 E4W 5.03145
173 4OAR 2S0 5.03876
174 3SFI 3SF 5.08475
175 5MTE BB2 5.10949
176 4C2X NHW 5.15971
177 3I51 6PL 5.18518
178 3V66 D3A 5.29412
179 5G3Y ADP 5.30973
180 1UUY PPI 5.38922
181 3JUQ AJD 5.40541
182 3JUQ AKD 5.40541
183 2H7C COA 5.40541
184 3FWN 6PG 5.40541
185 1D6H COA 5.42636
186 1LQY BB2 5.43478
187 4B5P ACO 5.5
188 5C1P ADP 5.55556
189 2LBD REA 5.61798
190 2ZJ1 ARJ 5.65111
191 2ZJ1 NAD 5.65111
192 4X60 3XV 5.65111
193 4X60 SFG 5.65111
194 3G4G D71 5.65111
195 2QQC AG2 5.66038
196 2PRG BRL 5.68182
197 5DEY 59T 5.72391
198 3LOO B4P 5.75342
199 4ER2 IVA VAL VAL STA ALA STA 5.75758
200 1MT1 AG2 5.76923
201 1WS1 BB2 5.76923
202 1N13 AG2 5.76923
203 1DB1 VDX 5.79151
204 4RC8 STE 5.85586
205 1YP0 PEF 5.85774
206 5D9J 0N8 5.88235
207 2BOY BHO 5.90551
208 5TIV A3P 5.92885
209 2CDN ADP 5.97015
210 3KMZ EQO 6.01504
211 5GUE GGS 6.0423
212 5I8F ML1 6.06061
213 3KPX CZH 6.06061
214 4WN5 MVC 6.08696
215 6F68 GSH 6.09756
216 6F68 4EU 6.09756
217 3WFD AXO 6.10329
218 5LGD PLM 6.14525
219 4R57 ACO 6.25
220 4DM8 REA 6.36704
221 1XAP TTB 6.36704
222 5JF2 SF7 6.37255
223 1JQ3 AAT 6.41892
224 3M31 FAD 6.4433
225 1FK5 OLA 6.45161
226 3OGN 3OG 6.45161
227 3AWJ COA 6.46766
228 4B52 RDF 6.57895
229 4LSJ LSJ 6.58915
230 3GWL FAD 6.60377
231 5FVJ ACO 6.62651
232 5MBC FMN 6.79887
233 3PE2 E1B 6.82493
234 5W7B MYR 6.87961
235 6AM8 PLT 6.87961
236 5CSD ACD 6.91824
237 3FZG SAM 7
238 3HDY GDU 7.0529
239 3HDY FDA 7.0529
240 3HDY FAD 7.0529
241 3R1V AZB 7.08661
242 6C7R EO4 7.2
243 4UA3 COA 7.2165
244 4K26 SFF 7.24638
245 3KP6 SAL 7.28477
246 5DCH 1YO 7.29167
247 2CFA FAD 7.37327
248 3KC1 2T6 7.4184
249 2OZ5 7XY 7.43243
250 2PT9 2MH 7.47664
251 5Y02 HBX 7.47664
252 5Y02 MXN 7.47664
253 2PT9 S4M 7.47664
254 6MDE MEV 7.59076
255 3VM7 GLC 7.61671
256 4H07 IPH 7.79221
257 5ECP ATP 7.86241
258 5N69 2OW 7.86241
259 5ECP MET 7.86241
260 5ECP JAA 7.86241
261 4HIA FMN 7.95455
262 2O4J VD4 8.21918
263 4XVX P33 FDA 8.22622
264 5OYH T99 8.29016
265 1S17 GNR 8.33333
266 5EFW FMN 8.33333
267 3RMK BML 8.43373
268 2RHW C0E 8.48057
269 4W97 UCA 8.5
270 4Y30 49L 8.54701
271 4Y30 SAH 8.54701
272 1YUC EPH 8.62745
273 4B7P 9UN 8.69565
274 5N8V KZZ 8.69565
275 6BR8 6OU 8.73016
276 4ZVI 4S4 8.75332
277 2BIF BOG 8.84521
278 4EI7 GDP 8.99743
279 2UXI G50 9.04762
280 5UC4 83S 9.09091
281 3CR3 ADP 9.375
282 5IF4 6AK 9.43396
283 5FH7 5XL 9.67742
284 4GFD 0YB 9.7561
285 5LX9 OLB 9.85915
286 4URL XAM 10.0985
287 3HUJ AGH 10.101
288 5C9J DAO 10.101
289 5C9J STE 10.101
290 5F1R 42O 10.1266
291 2R40 EPH 10.1504
292 6GMN F4E 10.3093
293 2J8C U10 10.3846
294 2J8C SPO 10.3846
295 2EW5 Y12 10.4972
296 1CMC SAM 10.5769
297 4XCP PLM 10.5882
298 5LXT 7AK 11.1888
299 2QQD AG2 11.4458
300 5TBM 79A 11.9658
301 4JE7 BB2 12.1827
302 3CH6 311 12.2378
303 3CH6 NAP 12.2378
304 6BYM HC3 12.3153
305 1JQ9 PHE LEU SER TYR LYS 12.3967
306 6AYI C3G 12.5628
307 5H62 UDP 12.6437
308 3ZCB ATP 12.9032
309 1QSM ACO 13.1579
310 3O55 FAD 13.6
311 1HG4 LPP 13.6201
312 4MNS 2AX 13.8365
313 4JGX PLM 13.9535
314 5K0S 0OU 14.0049
315 5L7G 6QE 14.4262
316 5MWY YNU 14.4262
317 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 14.4262
318 5WRE 7TL 14.8387
319 3WR7 COA 15.2941
320 5HCV 60R 15.9533
321 1KZN CBN 16.0976
322 4DR9 BB2 16.1458
323 4UDB CV7 16.1765
324 2A3I C0R 16.2055
325 2Y69 CHD 16.25
326 3IIS PID 16.5563
327 4P8O 883 16.5775
328 3RY9 1CA 18
329 4BAE RWX 19.5122
330 6CGN DA 19.656
331 4B6C B5U 20.4082
332 1XVB BHL 21.1765
333 3TTZ 07N 21.2121
334 5Z84 CHD 22.0339
335 5ZCO CHD 22.0339
336 5Z84 TGL 22.0339
337 5ZCO TGL 22.0339
338 2DYR TGL 22.0339
339 5W97 CHD 22.0339
340 2DYS TGL 22.0339
341 1OW4 2AN 23.2558
342 4XIZ LPP 24.2857
343 5CHR 4NC 28.4672
344 4GGL CJC 28.8372
345 5NNT DPV 48.6486
Pocket No.: 2; Query (leader) PDB : 2Q8G; Ligand: AZX; 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: 2q8g.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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