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Receptor
PDB id Resolution Class Description Source Keywords
5DQ8 2.31 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN TRANSCRIPTION FACTOR TEAD2 IN COM FLUFENAMIC ACID HOMO SAPIENS FLUFENAMATES CANCER THERAPY HIPPO PATHWAY TRANSCRIPTION
Ref.: TARGETING THE CENTRAL POCKET IN HUMAN TRANSCRIPTION TEAD AS A POTENTIAL CANCER THERAPEUTIC STRATEGY. STRUCTURE V. 23 2076 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLF A:501;
B:501;
B:502;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 73 uM
281.23 C14 H10 F3 N O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DQ8 2.31 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN TRANSCRIPTION FACTOR TEAD2 IN COM FLUFENAMIC ACID HOMO SAPIENS FLUFENAMATES CANCER THERAPY HIPPO PATHWAY TRANSCRIPTION
Ref.: TARGETING THE CENTRAL POCKET IN HUMAN TRANSCRIPTION TEAD AS A POTENTIAL CANCER THERAPEUTIC STRATEGY. STRUCTURE V. 23 2076 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
2 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
3 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5XJD Kd ~ 300 uM 87L C12 H11 N O2 c1ccc(cc1)....
2 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
3 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
4 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5XJD Kd ~ 300 uM 87L C12 H11 N O2 c1ccc(cc1)....
2 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
3 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
4 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLF; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 FLF 1 1
2 5E4 0.578947 0.83871
3 NFL 0.507692 0.783784
4 17C 0.5 0.727273
5 OFL 0.491525 0.935484
6 CJZ 0.47541 0.722222
7 P2C 0.439394 0.634146
8 644 0.431034 0.685714
9 683 0.40625 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DQ8; Ligand: FLF; Similar sites found with APoc: 300
This union binding pocket(no: 1) in the query (biounit: 5dq8.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5H9P TD2 None
2 6F7X MFU None
3 4MUV PCG None
4 2QO4 CHD None
5 4K6B GLU None
6 3NNT DQA None
7 3EW2 BTN None
8 3N1S 5GP None
9 2UZ2 BTN None
10 3ZW2 GLA NAG GAL FUC None
11 1TW4 CHD None
12 4CSD MFU None
13 3ZW2 NAG GAL FUC None
14 1Y52 BTN None
15 4PB2 5UD 1.25
16 1Y7P RIP 1.34529
17 2VQ5 HBA 1.49254
18 1SWG BTN 1.66667
19 5KO1 6UY 1.66667
20 2WEI VGG 1.66667
21 5FQ0 FLC 1.75439
22 5T7I LAT NAG GAL 1.93548
23 4WVW SLT 2.08333
24 5GLT BGC GAL NAG GAL 2.08333
25 4G7A AZM 2.08333
26 3ZJX BOG 2.08333
27 3VHE 42Q 2.08333
28 5OF1 SAL 2.08333
29 3GL0 HXX 2.08333
30 2Z77 NCA 2.15827
31 1W6P NDG GAL 2.23881
32 5U9J GER 2.36686
33 5AIG VPR 2.4
34 1OI6 TMP 2.43902
35 3RGA LSB 2.5
36 5MRH Q9Z 2.5
37 4NFE BEN 2.5
38 3ZGJ RMN 2.5
39 4P8K FAD 2.5
40 4P8K 38C 2.5
41 2OBD 2OB 2.5
42 1R37 ETX 2.5
43 2C5S AMP 2.5
44 4CNO 9PY 2.5
45 5VGS 9A7 2.54777
46 3QRC SCR 2.54777
47 1DZK PRZ 2.54777
48 5HCA BGC 2.55474
49 4Y24 TD2 2.5974
50 4JLS 3ZE 2.63158
51 5TFZ 7BC 2.66667
52 4WVO 3UZ 2.76243
53 3WG3 A2G GAL NAG FUC 2.80899
54 3EM0 CHD 2.89855
55 3ECN IBM 2.91667
56 4LIT AKG 2.91667
57 5EJL C2E 2.91667
58 2OS2 OGA 2.91667
59 4GGZ BTN 2.91667
60 2J83 BAT 2.91667
61 2P5B OGA 2.91667
62 2ZO9 MLI 2.91667
63 2HK1 FUD 2.91667
64 2Q8E OGA 2.91667
65 6F6D AKG 2.91667
66 3IGO ANP 2.91667
67 4K7O EKZ 2.97619
68 3CBC DBS 3.0303
69 6D61 4AA 3.07692
70 1J3R 6PG 3.15789
71 6AYU MLI 3.17003
72 4IAW LIZ 3.19149
73 2FTB OLA 3.2
74 1IND EOT 3.25581
75 2XOM GAL GAL GAL 3.28947
76 1T27 PCW 3.32103
77 3PNA CMP 3.33333
78 4WOE ADP 3.33333
79 2A1L PCW 3.33333
80 1OFZ FUL 3.33333
81 1OFZ FUC 3.33333
82 2ZHL NAG GAL GAL NAG 3.33333
83 1NE6 SP1 3.33333
84 2O1O RIS 3.33333
85 1Z03 OCH 3.33333
86 1ZB6 GST 3.33333
87 1ZB6 DIN 3.33333
88 2EV9 SKM 3.33333
89 5TUF TDC 3.33333
90 3QSB 743 3.33333
91 5YK1 ANP 3.33333
92 1Q0H FOM 3.33333
93 1F5F DHT 3.41463
94 4OFG PCG 3.47222
95 4QPW XYP XYP XYP 3.52113
96 6CAY ERG 3.5503
97 2AG4 OLA 3.65854
98 2AG4 LP3 3.65854
99 5G48 1FL 3.74332
100 1SDW IYT 3.75
101 4MOB ADP 3.75
102 5YJS SAL 3.75
103 5XIO HFG 3.75
104 3SHR CMP 3.75
105 2G3F IZC 3.75
106 3OQJ 3CX 3.75
107 3P7N FMN 3.75
108 4NS0 PIO 3.7594
109 1OGX EQU 3.81679
110 6BU0 IHP 3.81679
111 4ZJS 4P0 3.91304
112 2V0U FMN 4.10959
113 5L2R MLA 4.16667
114 1I7E IBS 4.16667
115 5A5W GUO 4.16667
116 3WV6 GAL BGC 4.16667
117 2XN5 FUN 4.16667
118 3VSV XYP 4.16667
119 3JU6 ANP 4.16667
120 4DNJ ANN 4.16667
121 3T2W BTN 4.16667
122 5LXB 7A9 4.16667
123 4TVD BGC 4.16667
124 3B00 16A 4.16667
125 3N75 G4P 4.16667
126 2CXG GLC GLC 4.16667
127 1OPK P16 4.16667
128 2GQS C2R 4.21941
129 5TZO 7V7 4.25532
130 4MNS 2AX 4.40252
131 4QXB OGA 4.41176
132 1NKI PPF 4.44444
133 5F6U 5VK 4.4586
134 2JIG PD2 4.46429
135 5FUI APY 4.54545
136 4N7C AEF 4.54545
137 3F70 MLZ 4.58333
138 2V77 PAY 4.58333
139 5X1M THG 4.58333
140 5X1M DHB 4.58333
141 4FE2 AIR 4.58333
142 5Y4R C2E 4.58333
143 2GPT SKM 4.58333
144 1DMY AZM 4.58333
145 4KBA 1QM 4.58333
146 4EE7 PIS 4.58333
147 4ZU5 THM 4.58333
148 2IUW AKG 4.62185
149 4H69 10Y 4.63918
150 5ML3 DL3 4.69799
151 5B09 4MX 4.80769
152 4FGC PQ0 4.84848
153 3SAO DBH 5
154 3SAO NKN 5
155 1YKD CMP 5
156 3A16 PXO 5
157 5EO8 TFU 5
158 4D52 GIV 5
159 4D52 GXL 5
160 5Y4K AKR 5
161 2D6M LBT 5.03145
162 2XG5 EC5 5.04587
163 2XG5 EC2 5.04587
164 4H6B 10X 5.12821
165 4H6B 10Y 5.12821
166 1MH5 HAL 5.21739
167 2P7Q GG6 5.26316
168 1ULE GLA GAL NAG 5.33333
169 4CJN QNZ 5.41667
170 1M5B BN1 5.41667
171 4IV9 TSR 5.41667
172 4TWL ASC 5.41667
173 5T96 79J 5.41667
174 5UC4 83S 5.45455
175 1LFO OLA 5.46875
176 5V3D FCN 5.51724
177 5N2D 8J8 5.55556
178 4K55 H6P 5.64516
179 1SU2 ATP 5.66038
180 5DKK FMN 5.83333
181 2Z5Y HRM 5.83333
182 4FFG LBS 5.83333
183 4USF 6UI 6.25
184 3UG4 AHR 6.25
185 4IMO PWZ 6.25
186 3NNF AKG 6.25
187 3RGZ BLD 6.25
188 1GT4 UNA 6.28931
189 5C8W PCG 6.29371
190 1Y2F WAI 6.47482
191 3L5R 47X 6.55738
192 6GNO XDI 6.66667
193 1EWF PC1 6.66667
194 6EWZ APC 6.66667
195 2WQN ADP 6.66667
196 1UZ4 IFL 6.66667
197 5JAX 6J7 6.66667
198 1RJW ETF 6.66667
199 4UDK BMA 6.66667
200 2WKQ FMN 6.66667
201 1X8D RNS 6.73077
202 6HDT BTN 6.76692
203 1CEB AMH 6.81818
204 5JSP DQY 6.96517
205 1QKQ MAN 7.04225
206 5U98 1KX 7.07071
207 5C9J STE 7.07071
208 5WL1 D3D 7.07071
209 5WL1 CUY 7.07071
210 3HUJ AGH 7.07071
211 1F9V ADP 7.08333
212 2R5V HHH 7.08333
213 5VAD PRO 7.08333
214 4YVN EBS 7.08333
215 5HCY 60D 7.08333
216 5NKB 8ZT 7.08333
217 1OKE BOG 7.08333
218 2HRL SIA GAL SIA BGC NGA CEQ 7.08661
219 4RYV ZEA 7.09677
220 1QIN GIP 7.10383
221 2GTF P1R 7.22222
222 5T8U LPA 7.22222
223 4JH6 FCN 7.24638
224 3NV3 GAL NAG MAN 7.24638
225 3SXS PP2 7.46269
226 2H8H H8H 7.5
227 5I0U DCY 7.5
228 5A86 D7E 7.5
229 1SQI 869 7.5
230 2RIO ADP 7.5
231 5AE2 FYC 7.5
232 1ZEI CRS 7.54717
233 5DYO FLU 7.91667
234 2VL1 GLY GLY 7.91667
235 1UMZ BGC BGC XYS BGC XYS GAL 7.91667
236 5JIB OIA 7.91667
237 3R4Z GLA 7.91667
238 5XQW 8EU 7.91667
239 4P7U 1PS 8.03571
240 5DJT FMN 8.19672
241 4ZTD ALA GLY ALA GLY ALA 8.33333
242 2AXR ABL 8.33333
243 5EFW FMN 8.33333
244 1OFL NGK GCD 8.33333
245 5HWV MBN 8.46154
246 4MPO AMP 8.49673
247 3KFF ZBT 8.64198
248 3KFF XBT 8.64198
249 6A63 LAT 8.69565
250 5NBW 8SK 8.75
251 5YSQ INS 8.75
252 4KU7 PCG 9.15033
253 5L6G XYP 9.16667
254 4NFN 2KC 9.16667
255 5TVM PUT 9.16667
256 3VRV YSD 9.16667
257 5IXH OTP 9.31677
258 5L8N 6RQ 9.375
259 1MEX RAC 9.38967
260 4XIZ LPP 9.41177
261 2GC0 PAN 9.57447
262 5OCG 9R5 9.58333
263 3E85 BSU 9.58333
264 6FA4 D1W 9.58333
265 1I1Q TRP 9.58333
266 2HK9 SKM 10
267 5OM2 DXT 10
268 5H2U 1N1 10
269 4NVP 7CH 10.0478
270 3PG7 PTY 10.1562
271 3PQB VGP 10.4167
272 4H2W 5GP 10.4167
273 2WW2 SWA 10.4167
274 4H2X G5A 10.4167
275 4JGP PYR 10.5991
276 4ZU4 4TG 10.8108
277 3RUG DB6 11.1111
278 4YLZ LAT NAG GAL 11.1111
279 3QUZ QUV 11.1111
280 3FW9 SLX 11.25
281 5UPK ANP 11.3514
282 1XE7 GUN 11.6667
283 5E65 5N6 GAL 11.6667
284 4INI AMP 12.3077
285 3DOO SKM 12.5
286 2Z6D FMN 12.5
287 4GN8 ASO 12.9167
288 1I06 TZL 13.8889
289 4XCB AKG 14.1667
290 5OMY 9YE 15
291 3HAV ATP 15
292 6GR0 F8W 15.5172
293 3STK PLM 17.4242
294 1LSH PLD 18.3333
295 3KDM TES 19.2661
296 1C5C TK4 19.6262
297 3ZO7 K6H 20.2128
298 5ACM MBT 21.6216
299 5KEW 6SB 23.4043
300 4BXF AKG 31.5789
Pocket No.: 2; Query (leader) PDB : 5DQ8; Ligand: FLF; Similar sites found with APoc: 171
This union binding pocket(no: 2) in the query (biounit: 5dq8.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZW0 FUC None
2 1SLT NDG GAL None
3 2BS5 BGC GAL FUC None
4 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
5 5ODY 9SK None
6 3OYW TDG None
7 4BCS BTN None
8 3ZW2 GAL FUC None
9 2RIF AMP None
10 4CQK PIO None
11 4I9A NCN None
12 2I6U NVA 0.651466
13 2J9D AMP 0.833333
14 2RDE C2E 1.25
15 3KYG 5GP 5GP 1.32159
16 1A78 TDG 1.49254
17 4CPH LH4 1.66667
18 6F6J SIN 2.08333
19 6F6J CUW 2.08333
20 1TDU DUR 2.08333
21 6CZI 38E 2.08333
22 3G1Z AMP 2.08333
23 1DDU DDU 2.08333
24 3LXI CAM 2.08333
25 2X2M X2M 2.08333
26 4X9X OLA 2.08333
27 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 2.12766
28 1GZW GAL BGC 2.23881
29 1W6O LAT 2.23881
30 5EZU MYR 2.24719
31 5MJA 7O3 2.5
32 3VKC FPQ 2.5
33 1BC5 ACE ASN TRP GLU THR PHE 2.5
34 5KJZ PCG 2.5
35 2OVD DAO 2.74725
36 4O9S 2RY 2.7907
37 3NZ1 3NY 2.91667
38 5EXK MET 2.91667
39 1VRP ADP 2.91667
40 1ELI PYC 2.91667
41 5O4F 8VE 2.91667
42 4QCK ASD 2.91667
43 5O9W AKG 2.91667
44 2QCD U5P 2.91667
45 3QPB URA 2.91667
46 2G30 ALA ALA PHE 3.33333
47 5FPE 3TR 3.33333
48 2Z3U CRR 3.33333
49 3Q60 ATP 3.33333
50 4DXD 9PC 3.33333
51 5TV6 PML 3.33333
52 5I8T LAC 3.35196
53 1GU3 BGC BGC BGC BGC BGC 3.3557
54 5NFB 8VT 3.40909
55 5OUH L0B 3.41463
56 4V24 GYR 3.50404
57 4R38 RBF 3.57143
58 5CQG 55C 3.75
59 4P25 FUC GAL NAG FUC 3.75
60 4YRD 3IT 3.75
61 4YRI 4JH 3.75
62 1HXD BTN 3.75
63 1LNM DTX 3.80435
64 3T50 FMN 3.90625
65 5TPV TYD 3.92157
66 2YOA SEP 3.94737
67 4REI 3MV 3.97351
68 5BVE 4VG 4.15512
69 4RF7 ARG 4.16667
70 2PNC CLU 4.16667
71 1RYD GLC 4.16667
72 5XLY C2E 4.16667
73 3WV6 GAL GLC 4.16667
74 4BG4 ADP 4.16667
75 4L9I 8PR 4.16667
76 1KOR ANP 4.16667
77 1KOR ARG 4.16667
78 1KOR SIN 4.16667
79 4XMF HSM 4.34783
80 3IWD M2T 4.41176
81 5D9G GLU ASN LEU TYR PHE GLN 4.47154
82 2PR5 FMN 4.54545
83 1VJ7 GPX 4.58333
84 6GIN IR2 4.58333
85 4B0T ADP 4.58333
86 3HCH RSM 4.79452
87 1ZNY GDP 4.83092
88 4D4U FUC GAL NAG 5
89 4D4U FUC NDG GAL FUC 5
90 4D4U FUC GAL NDG FUC 5
91 3PE2 E1B 5.04451
92 5GP0 GPP 5.36913
93 2YMZ LAT 5.38462
94 2QK4 ATP 5.41667
95 3RWP ABQ 5.41667
96 1I1E DM2 5.41667
97 5CJF 520 5.41667
98 3TTZ 07N 5.55556
99 3M3E GAL A2G NPO 5.59006
100 5H9Q TD2 5.80645
101 4FFG 0U8 5.83333
102 3JQ3 ADP 5.83333
103 4EMV 0R9 5.83333
104 4MIB 28M 5.83333
105 5YRV 5AD 5.83942
106 4P8O 883 5.88235
107 6GMR F4K 5.9322
108 4OKE AMP 5.95238
109 1MZV AMP 5.95745
110 3RF4 FUN 6.03448
111 3VMG 9CA 6.08696
112 4WW7 AMP 6.13027
113 4IEN GDP 6.13497
114 1G51 AMP 6.25
115 3GD9 GLC BGC BGC BGC 6.25
116 2VFT SOR 6.25
117 5FU3 BGC BGC BGC 6.60377
118 1ZY5 ANP 6.66667
119 5H9Y BGC BGC BGC BGC 6.66667
120 3LTW HLZ 6.66667
121 3ZXE PGZ 6.76692
122 3QH2 3NM 6.78733
123 5BVB DOG 6.81818
124 1KZN CBN 6.82927
125 2OMN IPH 6.91244
126 2NZ2 CIR 7.08333
127 5RHN 8BR 7.08333
128 5WS9 OXL 7.08333
129 5J75 6GQ 7.19697
130 1OUK 084 7.5
131 5GMH RX8 7.5
132 4LOO SB4 7.5
133 1H8S AIC 7.53968
134 1MFI FHC 7.89474
135 6E2B PT7 7.89474
136 5KJW 53C 7.91667
137 1XL8 152 7.91667
138 3OF1 CMP 7.91667
139 4RT1 C2E 8.03571
140 3E2M E2M 8.10811
141 2VDF OCT 8.33333
142 4AVB CMP 8.33333
143 3VKX T3 8.33333
144 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 8.33333
145 2JDR L20 8.33333
146 4ITH RCM 8.75
147 3PUR 2HG 8.75
148 3ACL 3F1 8.75
149 5DG2 GAL GLC 8.88889
150 1NX4 AKG 9.16667
151 1K0E TRP 9.16667
152 3KYF 5GP 5GP 9.52381
153 1OPB RET 9.70149
154 4QYN RTL 9.77444
155 3CF6 SP1 10
156 5F7N NAG GAL FUC FUC A2G 10
157 4XH0 ADP 10.4167
158 5F7Y GLC GAL NAG GAL FUC A2G 10.4167
159 4ZH7 FUC GAL NAG GAL FUC 10.8333
160 4WUJ FMN 10.8333
161 3G08 FEE 11.1111
162 4RDL FUC GAL NDG FUC 11.25
163 5DJU FMN 11.4754
164 5VNF VAL THR SER VAL VAL 13.75
165 2E0N SAH 15.4167
166 1KGI T4A 17.3228
167 2TPI ILE VAL 18.9655
168 6DZN AE3 19.7183
169 3BRN SRO 21.0191
170 2BVE PH5 23.5294
171 3H0L ADP 24.4681
Pocket No.: 3; Query (leader) PDB : 5DQ8; Ligand: FLF; Similar sites found with APoc: 55
This union binding pocket(no: 3) in the query (biounit: 5dq8.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 1SS4 GSH None
3 3OCP CMP None
4 4Q9M 2ZW None
5 4B1L FRU 1.21212
6 1GPM AMP 2.08333
7 5BRP PNG 2.08333
8 5EPA AKG 2.08333
9 3QXV MTX 2.5
10 6B9R 2HE 2.5
11 2YPI PGA 2.5
12 5CLO NS8 2.91667
13 3PPQ CHT 2.91667
14 2VYT MLZ 2.91667
15 1MJT ITU 2.91667
16 5W10 CMP 3.07692
17 2QL9 CIT 3.09278
18 5HSS 64Z 3.33333
19 5T9C G3P 3.75
20 1GQG DCD 3.75
21 5TSU CYS 3.75
22 2Z93 END 3.75587
23 4MA6 28E 3.82166
24 2FKA BEF 3.87597
25 3T4L ZEA 4.07407
26 6B9T 2HE 4.16667
27 1JCM 137 4.16667
28 4KAX 4IP 4.34783
29 4NST ADP 4.58333
30 6FOF LAT 4.58333
31 2YKL NLD 5
32 1ZZ7 S0H 5.05051
33 5M6N 7H9 5.08475
34 4MTI 2DX 5.21739
35 5L83 ASP TRP GLU ILE VAL 6.25
36 3UW4 MAA CHG PRO 0DQ 6.52174
37 2C3W GLC GLC GLC GLC 6.86275
38 3UW5 MAA CHG PRO 0DQ 6.89655
39 5EFC GTP 7.47126
40 4YEF 4CQ 7.86517
41 3CM2 X23 8.46154
42 5OQW A4E 8.66142
43 2W5P CL8 8.75
44 4KYS VIB 9.16667
45 3PGL RZX 9.16667
46 4OJ8 AKG 9.16667
47 4HZO COA 9.58333
48 1ZOY UQ1 10
49 2VSL MAA LYS PRO PHE 11.4583
50 2RCA GLY 11.9863
51 2ZMF CMP 12.1693
52 5HZX 2GE 13.0682
53 5W0N UPU 14.5833
54 1BHX ASP PHE GLU GLU ILE 20
55 43CA NPO 32.7434
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