-->
Receptor
PDB id Resolution Class Description Source Keywords
3F8C 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MULTIDRUG BINDING TRANSCRIPTIONAL REGUL COMPLEXED WITH HOECHST 33342 LACTOCOCCUS LACTIS SUBSP. CREMORIS WINGED HELIX TURN HELIX TRANSCRIPTION REGULATOR
Ref.: STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR LMRR AND MECHANISM OF MULTIDRUG RECOGNITION. EMBO J. V. 28 156 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HT1 A:127;
Valid;
none;
Kd = 21 nM
452.551 C27 H28 N6 O CCOc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F8C 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MULTIDRUG BINDING TRANSCRIPTIONAL REGUL COMPLEXED WITH HOECHST 33342 LACTOCOCCUS LACTIS SUBSP. CREMORIS WINGED HELIX TURN HELIX TRANSCRIPTION REGULATOR
Ref.: STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR LMRR AND MECHANISM OF MULTIDRUG RECOGNITION. EMBO J. V. 28 156 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3F8C Kd = 21 nM HT1 C27 H28 N6 O CCOc1ccc(c....
2 4ZZD Kd = 0.26 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 3F8F Kd = 236 nM DM1 C27 H29 N O10 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3F8C Kd = 21 nM HT1 C27 H28 N6 O CCOc1ccc(c....
2 4ZZD Kd = 0.26 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 3F8F Kd = 236 nM DM1 C27 H29 N O10 C[C@H]1[C@....
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 3F8C Kd = 21 nM HT1 C27 H28 N6 O CCOc1ccc(c....
2 4ZZD Kd = 0.26 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 3F8F Kd = 236 nM DM1 C27 H29 N O10 C[C@H]1[C@....
4 5H20 - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HT1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HT1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F8C; Ligand: HT1; Similar sites found with APoc: 346
This union binding pocket(no: 1) in the query (biounit: 3f8c.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3L1N PLM None
2 5CSD ACD None
3 4XU6 TDA None
4 2FKW RG1 None
5 3E8T UQ8 None
6 5B0W 22B None
7 5XK9 DMA None
8 2GBB CIT None
9 5XK9 GST None
10 5UWA 8ND None
11 3KV8 FAH None
12 3RET SAL None
13 3RET PYR None
14 4RHP PEF None
15 1XW6 GSH None
16 4XRZ SI6 None
17 5NNT DPV None
18 4O4Z N2O None
19 4M73 M72 None
20 4M73 SAH None
21 2Q1H AS4 None
22 1HFS L04 None
23 5ET3 60C None
24 2WCJ M21 None
25 2HJ3 FAD None
26 3E3U NVC None
27 1UVC STE None
28 3EE4 MYR None
29 1POC GEL None
30 5MTE BB2 None
31 5DCH 1YO None
32 2ALG DAO None
33 2ALG HP6 None
34 1EWF PC1 1.5873
35 2PFC PLM 1.5873
36 6CAY ERG 1.5873
37 3VHZ SOG 1.5873
38 2EIX FAD 1.5873
39 2VWA PTY 1.9802
40 5B4B LP5 2.38095
41 3I51 6PL 2.38095
42 5J6A P46 2.38095
43 6B21 C9V 2.38095
44 3B99 U51 2.38095
45 5IBE 69M 2.38095
46 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 2.38095
47 1I0B PEL 2.38095
48 5D9J 0N8 2.38095
49 3MBG FAD 2.38095
50 5A4W QCT 2.38095
51 1OQC FAD 2.4
52 5K52 OCD 3.1746
53 4H07 IPH 3.1746
54 1M2Z BOG 3.1746
55 5X5M 7YU 3.1746
56 2AMV BIN 3.1746
57 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 3.1746
58 5CX8 RP3 3.1746
59 2R0N TGC 3.1746
60 3BQD DAY 3.1746
61 5K7K 6RJ 3.1746
62 5G5W R8C 3.1746
63 1M2Z DEX 3.1746
64 4P6X HCY 3.1746
65 6BA2 7KM 3.1746
66 3AQT RCO 3.1746
67 4ELG 52J 3.1746
68 4ELG 52I 3.1746
69 1NHZ 486 3.1746
70 6BYM HC3 3.96825
71 2RH1 CLR 3.96825
72 5CHR 4NC 3.96825
73 5ERR ADP 3.96825
74 3HR1 PF9 3.96825
75 1ZPD CIT 3.96825
76 4LY9 S6P 3.96825
77 4LY9 1YY 3.96825
78 3E85 BSU 3.96825
79 5EEH P9P 3.96825
80 2J7T 274 3.96825
81 1XON PIL 3.96825
82 5U97 PIT 3.96825
83 1U3D FAD 3.96825
84 4M4Q 21A 3.96825
85 4UNR QZE 3.96825
86 1LN1 DLP 3.96825
87 5G57 6M5 3.96825
88 3G4G D71 3.96825
89 3G58 988 3.96825
90 4CDN FAD 3.96825
91 3FAL LO2 3.96825
92 4MGB XDH 3.96825
93 5LJ0 6XX 3.96825
94 1TMX HGX 3.96825
95 1BWO LPC 4.44444
96 5K53 STE 4.7619
97 1GNI OLA 4.7619
98 5W7B MYR 4.7619
99 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 4.7619
100 4RC8 STE 4.7619
101 3QMK SGN IDS SGN IDS 4.7619
102 4GU5 FAD 4.7619
103 1ZPT FAD 4.7619
104 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 4.7619
105 3WCA FPS 4.7619
106 3ZCB ATP 4.7619
107 6C7D EOJ 4.7619
108 4TQ3 GPP 4.7619
109 4UA3 COA 4.7619
110 5HGZ ACO 4.7619
111 4LA7 A1O 4.7619
112 2HZL PYR 4.7619
113 1ZGA HMK 4.7619
114 4U0I 0LI 4.7619
115 5VZ0 2BA 4.7619
116 1TV5 N8E 4.7619
117 1JQ9 PHE LEU SER TYR LYS 4.95868
118 5IM3 DTP 5.55556
119 4OHU NAD 5.55556
120 4OHU 2TK 5.55556
121 4F4P 0SB 5.55556
122 3WYJ H78 5.55556
123 1EM6 CP4 5.55556
124 1NP7 FAD 5.55556
125 5ZM0 FAD 5.55556
126 4DJA FAD 5.55556
127 4DJA DLZ 5.55556
128 5G3N X28 5.55556
129 5C1M 4VO 5.55556
130 1OLM VTQ 5.55556
131 1O6U PLM 5.55556
132 3KDU NKS 5.55556
133 1XZ3 ICF 5.55556
134 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 5.55556
135 2YFB SIN 5.55556
136 4QWT ACD 5.55556
137 3SP6 IL2 5.55556
138 4DOL PLM 5.55556
139 1XM4 PIL 5.55556
140 3TL1 JRO 5.55556
141 5X93 K87 5.55556
142 1XMU ROF 5.55556
143 4OB6 S2T 5.55556
144 1N1G BCP 5.55556
145 1K7L 544 5.55556
146 6CB2 OLC 5.55556
147 3RDE OYP 5.55556
148 4XIZ LPP 5.71429
149 4X6F 3XU 5.71429
150 1JR8 FAD 5.98291
151 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 6.06061
152 5U98 1KX 6.06061
153 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 6.06061
154 4RJD TFP 6.06061
155 4PGK Y69 6.34921
156 6CHP F0Y 6.34921
157 6BMS PLM 6.34921
158 5DEY 59T 6.34921
159 3G08 FEE 6.34921
160 4B7P 9UN 6.34921
161 5V4R MGT 6.34921
162 2PX6 DH9 6.34921
163 5LX9 OLB 6.34921
164 4KCF AKM 6.34921
165 3ZLR X0B 6.34921
166 3EBL GA4 6.34921
167 1FCH TYR GLN SER LYS LEU 6.34921
168 2BHW NEX 6.34921
169 4S1B 2BA 6.34921
170 1U3R 338 6.34921
171 5NWI TYR PHE SER SEP ASN 6.34921
172 3QKD HI0 6.34921
173 2BHW LUX 6.34921
174 2VBU CDP 6.34921
175 4JHG ZEA 6.34921
176 2J8C U10 7.14286
177 2J8C SPO 7.14286
178 4OIV XX9 7.14286
179 4NAT ADP 7.14286
180 6BR8 6OU 7.14286
181 4NAT 2W5 7.14286
182 5IF4 6AK 7.14286
183 5OHJ 9VE 7.14286
184 4XDA ADP 7.14286
185 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.14286
186 4B6C B5U 7.14286
187 5V3Y 5V8 7.14286
188 3GWT 066 7.14286
189 5MBC FMN 7.14286
190 2YB9 HA0 7.14286
191 2ZSH GA3 7.14286
192 2ZMF CMP 7.14286
193 4N6H EJ4 7.14286
194 3W54 RNB 7.14286
195 6A5Y 9CR 7.14286
196 5NTP 98E 7.93651
197 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 7.93651
198 2VJ8 HA2 7.93651
199 5HGR 45D 7.93651
200 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.93651
201 6ESN BWE 7.93651
202 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 7.93651
203 5C2H 4XU 7.93651
204 5C2H 4PX 7.93651
205 4CRL C1I 7.93651
206 5NTW 98N 7.93651
207 3L9R L9R 8.16327
208 4F7E 0SH 8.16327
209 3L9R L9Q 8.16327
210 3N7S 3N7 8.33333
211 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 8.73016
212 5OLK DTP 8.73016
213 3KXC PLM 8.73016
214 6FK6 DOK 8.73016
215 2YNC YNC 8.73016
216 2HKJ RDC 8.73016
217 5HCV 60R 8.73016
218 2A3I C0R 8.73016
219 5L7G 6QE 8.73016
220 4UDB CV7 8.73016
221 5MWY YNU 8.73016
222 2E3N 6CM 8.73016
223 3ZPG 5GP 8.73016
224 3PF7 MLA 8.73016
225 5GUE GGS 8.73016
226 1AL8 DHP 8.73016
227 4ZGM 32M 9.01639
228 3D78 NBB 9.2437
229 3WHB DCC 9.52381
230 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 9.52381
231 3V66 D3A 9.52381
232 4RKK GLC GLC GLC GLC GLC GLC 9.52381
233 5UGW GSH 9.52381
234 4PYW ACE THR THR ALA ILE NH2 9.52381
235 3WQM B29 9.52381
236 3D04 SAK 9.52381
237 4GBD MCF 9.52381
238 1GHE ACO 10.3175
239 2A1L PCW 10.3175
240 4XVX P33 FDA 10.3175
241 4NKW PLO 10.3175
242 3G9E RO7 11.1111
243 3H0A D30 11.1111
244 3G5N PB2 11.1111
245 3FUR Z12 11.1111
246 2GMH UQ5 11.1111
247 5V13 JH3 11.1111
248 2FP2 TSA 11.1111
249 1RHC F42 ACN 11.1111
250 2HFP NSI 11.1111
251 3PMD 11A 11.1111
252 2Y69 CHD 11.6279
253 5Z84 PGV 11.7647
254 5ZCO PGV 11.7647
255 2DYR PGV 11.7647
256 5Z84 CHD 11.7647
257 2DYS TGL 11.7647
258 5ZCO CHD 11.7647
259 5W97 CHD 11.7647
260 2DYS PGV 11.7647
261 2DYR TGL 11.7647
262 5ZCO TGL 11.7647
263 5Z84 TGL 11.7647
264 5ZCO PEK 11.7647
265 5Z84 PEK 11.7647
266 2DYS PEK 11.7647
267 2DYR PEK 11.7647
268 1T27 PCW 11.9048
269 6FS0 E4W 11.9048
270 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 11.9048
271 3RMK BML 11.9048
272 5KOK R9T 11.9048
273 4NE2 SH2 11.9048
274 6GBC AMP 11.9048
275 2GZ3 NAP 11.9048
276 4OAS 2SW 12.5
277 1SR7 MOF 12.6984
278 5AZC PGT 12.6984
279 2AX9 BHM 12.6984
280 3V49 PK0 12.6984
281 4OAR 2S0 12.6984
282 2OBD PCW 13.4921
283 2XSU PIE 13.4921
284 4WVO 3UZ 13.4921
285 5OCA 9QZ 13.4921
286 5TIV A3P 13.4921
287 2OBD 2OB 13.4921
288 4I6G FAD 13.4921
289 5EK3 5PK 13.4921
290 5UR6 8KM 13.4921
291 2GWH PCI 13.4921
292 3HUJ AGH 14.2857
293 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 14.2857
294 3O01 DXC 14.2857
295 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 14.2857
296 1M13 HYF 14.2857
297 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 14.2857
298 4XT8 TMQ 14.2857
299 1N8V BDD 14.2857
300 3BL7 DD1 14.2857
301 2ZCQ B65 15.0794
302 5C9J DAO 15.0794
303 3W5N RAM 15.0794
304 3JRS A8S 15.0794
305 5Y9D FAD 15.0794
306 6C5B SAH 15.0794
307 4MRP GSH 15.0794
308 3SCM LGN 15.873
309 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 15.873
310 5WIU AQD 15.873
311 6C1R EFD 15.873
312 4PXZ 6AD 15.873
313 1XVB BHL 16.6667
314 3B9Z CO2 16.6667
315 1XVB 3BR 16.6667
316 3T6E MQ9 16.6667
317 2BIF BOG 16.6667
318 5LWY OLB 16.8224
319 5LWY OLA 16.8224
320 5M36 9SZ 17.4603
321 2XXP DSL 17.4603
322 3I6I NDP 17.4603
323 5M37 9SZ 17.4603
324 5EUD 5S6 17.4603
325 5N9T 8QQ 18.254
326 4OGQ 7PH 18.9189
327 4OGQ 3WM 18.9189
328 4OGQ 1O2 18.9189
329 3TDC 0EU 19.0476
330 2FYU FDN 19.0909
331 3RUG DB6 19.8413
332 2WOR 2AN 20
333 2FV5 541 20.6349
334 5LXT 7AK 21.4286
335 4OMJ 2TX 21.4286
336 1BGQ RDC 23.0159
337 4NES UDP 23.0159
338 4LSJ LSJ 23.0159
339 4BNU 9KQ 23.0159
340 2X5W K2B 23.0159
341 5UFS 1TA 26.1905
342 4E2J MOF 26.1905
343 3GN8 DEX 26.1905
344 3R35 4CO 26.9841
345 1XX4 BAM 27.7778
346 5LOF 70R 29.3651
Pocket No.: 2; Query (leader) PDB : 3F8C; Ligand: HT1; 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: 3f8c.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback