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 2 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 (24)
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 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
19 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
20 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
21 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (24)
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 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
19 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
20 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
21 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: TF4; Similar ligands found: 250
No: Ligand Similarity coefficient
1 ALQ 0.9906
2 HBS 0.9903
3 PYR 0.9897
4 LAC 0.9863
5 DAL 0.9854
6 ALA 0.9849
7 HGY 0.9847
8 2OP 0.9825
9 HBR 0.9821
10 OXM 0.9811
11 OXL 0.9800
12 NIS 0.9780
13 OXD 0.9780
14 5Y9 0.9743
15 NAK 0.9723
16 BUO 0.9665
17 PYM 0.9633
18 SER 0.9582
19 DSN 0.9570
20 HUI 0.9562
21 CYS 0.9556
22 MB3 0.9548
23 ALF 0.9514
24 MMZ 0.9498
25 SMB 0.9476
26 DMI 0.9446
27 HLT 0.9445
28 HIU 0.9438
29 C2N 0.9427
30 A3B 0.9425
31 DXX 0.9422
32 DCY 0.9410
33 DE2 0.9409
34 4AX 0.9407
35 1AC 0.9401
36 R3W 0.9400
37 DGY 0.9398
38 3PY 0.9398
39 GLY 0.9390
40 2RA 0.9389
41 03W 0.9383
42 F3V 0.9379
43 NIE 0.9378
44 ABA 0.9377
45 PPI 0.9363
46 61G 0.9363
47 BUA 0.9362
48 DTI 0.9361
49 BAL 0.9356
50 2KT 0.9349
51 AOA 0.9343
52 BU4 0.9338
53 BRP 0.9335
54 HSL 0.9331
55 KG7 0.9330
56 DBB 0.9329
57 TAY 0.9326
58 FAH 0.9319
59 GOA 0.9313
60 3HL 0.9308
61 TSZ 0.9307
62 GLV 0.9301
63 F50 0.9294
64 BUB 0.9287
65 THR 0.9284
66 3HR 0.9282
67 2A1 0.9273
68 MLA 0.9272
69 2A3 0.9263
70 HAE 0.9260
71 3OH 0.9245
72 3BB 0.9237
73 AKR 0.9235
74 SAR 0.9230
75 MLM 0.9224
76 BUQ 0.9218
77 BXA 0.9207
78 AGU 0.9199
79 1BP 0.9184
80 3MT 0.9177
81 CP2 0.9175
82 ATO 0.9169
83 HVB 0.9169
84 GOL 0.9165
85 MLI 0.9162
86 AMT 0.9160
87 TCV 0.9149
88 PPF 0.9147
89 ATQ 0.9145
90 HSW 0.9143
91 BAQ 0.9140
92 NHY 0.9135
93 SLP 0.9131
94 3GR 0.9125
95 MTG 0.9116
96 MGX 0.9111
97 NMU 0.9104
98 EGD 0.9098
99 DCD 0.9092
100 KSW 0.9079
101 9A4 0.9073
102 23W 0.9069
103 GBL 0.9063
104 1CB 0.9060
105 6SP 0.9060
106 7EX 0.9055
107 2HA 0.9046
108 GXV 0.9045
109 C5J 0.9043
110 BNZ 0.9043
111 HV2 0.9025
112 ETF 0.9022
113 D2P 0.9019
114 LER 0.9018
115 3CL 0.9012
116 3ZS 0.9010
117 8FH 0.9009
118 B20 0.9003
119 E60 0.9001
120 3TR 0.9000
121 5MP 0.9000
122 0PY 0.8992
123 4MZ 0.8990
124 IPH 0.8984
125 938 0.8980
126 DTL 0.8979
127 IVA 0.8978
128 J3K 0.8973
129 DMG 0.8971
130 280 0.8968
131 2IM 0.8964
132 24T 0.8961
133 PHZ 0.8960
134 HOW 0.8960
135 P1R 0.8957
136 MRY 0.8957
137 3ZQ 0.8956
138 AAE 0.8955
139 PXO 0.8951
140 BEW 0.8951
141 PYZ 0.8950
142 5KX 0.8950
143 1MZ 0.8950
144 76X 0.8950
145 OXE 0.8943
146 JZ6 0.8940
147 ES3 0.8930
148 2MZ 0.8930
149 BYZ 0.8930
150 L89 0.8930
151 2AF 0.8925
152 93Q 0.8923
153 ETM 0.8922
154 YAN 0.8913
155 MR3 0.8910
156 CAQ 0.8908
157 4XX 0.8906
158 2AI 0.8900
159 MEU 0.8899
160 40O 0.8899
161 2CH 0.8890
162 9PO 0.8888
163 1AN 0.8882
164 4DX 0.8880
165 8LG 0.8880
166 HTS 0.8880
167 L60 0.8880
168 V1L 0.8877
169 FP2 0.8872
170 A2Q 0.8869
171 ITU 0.8862
172 CHT 0.8852
173 CEJ 0.8849
174 92Z 0.8844
175 HVK 0.8840
176 CXL 0.8840
177 285 0.8834
178 2AP 0.8831
179 XAP 0.8829
180 CYH 0.8829
181 SSN 0.8821
182 TMZ 0.8820
183 LGA 0.8820
184 HRZ 0.8819
185 CNH 0.8817
186 MBN 0.8811
187 2HE 0.8810
188 6X8 0.8806
189 IMD 0.8800
190 VAL 0.8795
191 3AP 0.8790
192 4AP 0.8790
193 MZY 0.8786
194 HAI 0.8779
195 278 0.8776
196 PZO 0.8774
197 TMT 0.8772
198 8CL 0.8770
199 93B 0.8770
200 192 0.8767
201 TAN 0.8766
202 MZ0 0.8759
203 MSF 0.8759
204 GXE 0.8750
205 TTO 0.8750
206 XIX 0.8750
207 H3M 0.8750
208 HUH 0.8741
209 TRI 0.8740
210 HCS 0.8727
211 25T 0.8726
212 HYN 0.8724
213 PIH 0.8720
214 HPY 0.8708
215 PRS 0.8703
216 8X3 0.8702
217 ODV 0.8700
218 DPR 0.8699
219 DUC 0.8690
220 ISU 0.8687
221 URA 0.8687
222 MMQ 0.8684
223 AKB 0.8683
224 DTU 0.8681
225 26D 0.8679
226 BAE 0.8674
227 MMU 0.8670
228 PRO 0.8668
229 73M 0.8666
230 HSE 0.8665
231 BVG 0.8661
232 KIV 0.8644
233 P7I 0.8640
234 FMS 0.8637
235 DAB 0.8634
236 TAU 0.8632
237 CRS 0.8632
238 ALO 0.8618
239 PRI 0.8615
240 NVI 0.8606
241 RP7 0.8598
242 POA 0.8598
243 NEQ 0.8597
244 MTD 0.8595
245 IDH 0.8585
246 ICN 0.8582
247 1DH 0.8570
248 FCN 0.8551
249 1XX 0.8536
250 PAE 0.8526
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2q8g.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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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