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Receptor
PDB id Resolution Class Description Source Keywords
2QA8 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND MUTANT 537S COMPLEXED WITH GENISTEIN HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: NFKAPPAB SELECTIVITY OF ESTROGEN RECEPTOR LIGANDS R BY COMPARATIVE CRYSTALLOGRAPHIC ANALYSES NAT.CHEM.BIOL. V. 4 241 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GEN A:600;
B:600;
Valid;
Valid;
none;
none;
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270.237 C15 H10 O5 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QA8 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND MUTANT 537S COMPLEXED WITH GENISTEIN HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: NFKAPPAB SELECTIVITY OF ESTROGEN RECEPTOR LIGANDS R BY COMPARATIVE CRYSTALLOGRAPHIC ANALYSES NAT.CHEM.BIOL. V. 4 241 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 2QA8 - GEN C15 H10 O5 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2QA8 - GEN C15 H10 O5 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2QA8 - GEN C15 H10 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GEN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GEN 1 1
2 G7G 0.5 0.810811
3 KMP 0.4375 0.935484
4 HMO 0.411765 0.848485
5 AGI 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QA8; Ligand: GEN; Similar sites found with APoc: 291
This union binding pocket(no: 1) in the query (biounit: 2qa8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1DTL BEP None
2 4DDY DN6 None
3 2GFD RDA None
4 2F2G HMH None
5 3WHB DCC None
6 6D28 NEC None
7 4RJD TFP None
8 4DE3 DN8 None
9 4URN NOV None
10 2Q4X HMH None
11 2QM9 TDZ None
12 2CIX CEJ 0.775194
13 1BGQ RDC 0.888889
14 3VZS CAA 1.16732
15 4XOQ F42 1.44928
16 5DEY 59T 1.55039
17 1FX8 BOG 1.55039
18 3QCP FAD 1.55039
19 5B0W 22B 1.55039
20 5CSD ACD 1.88679
21 3O01 DXC 1.93798
22 4URL XAM 1.93798
23 2DM6 NAP 1.93798
24 5B0I BOG 1.93798
25 2UW1 GVM 1.93798
26 5IKI A9H 1.93798
27 3WBG 2AN 1.96078
28 5HZ9 5M8 2.22222
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.32558
30 1J78 OLA 2.32558
31 5XQL C2E 2.32558
32 4Y9J UCC 2.32558
33 1IYK MYA 2.32558
34 4G86 BNT 2.32558
35 1DMH LIO 2.32558
36 1Q7E MET 2.32558
37 4V3I ASP LEU THR ARG PRO 2.33463
38 1QV1 CZH 2.5641
39 1UHK CZN 2.6178
40 1RL4 BL5 2.65957
41 1GNI OLA 2.71318
42 5G3U FDA 2.71318
43 5AZC PGT 2.71318
44 3WDM ADN 2.71318
45 4M73 M72 2.71318
46 4M73 SAH 2.71318
47 2CDC XYS 2.71318
48 3Q8G PEE 2.71318
49 4U0I 0LI 2.71318
50 5G3U ITW 2.71318
51 1QIN GIP 2.73224
52 1ECM TSA 2.75229
53 5LXB 7A9 2.89256
54 3KO0 TFP 2.9703
55 4K7O EKZ 2.97619
56 6A0S NDP 3.10078
57 4OPC PGT 3.10078
58 2GWH PCI 3.10078
59 1T3D CYS 3.10078
60 2BP1 FLC 3.10078
61 2Z7I 742 3.10078
62 1PS9 FAD 3.10078
63 1WEI ADE 3.11111
64 2YLD CMO 3.14961
65 3IS2 FAD 3.24675
66 5WZU 7W3 3.25203
67 3D72 FAD 3.3557
68 1HBK MYR 3.37079
69 1JR8 FAD 3.4188
70 1XZ3 ICF 3.44828
71 5XJ8 NKO 3.48259
72 5XJ7 87O 3.48259
73 4MRP GSH 3.48837
74 3HP9 CF1 3.48837
75 4ZVV NAD 3.48837
76 4ZVV GN0 3.48837
77 3COW 52H 3.48837
78 1TMX HGX 3.48837
79 4XNV BUR 3.48837
80 1EM6 NBG 3.48837
81 3X01 AMP 3.56234
82 2QZT PLM 3.6036
83 5UC4 83S 3.63636
84 3AQT RCO 3.67347
85 1ZEI CRS 3.77358
86 2CJF RP4 3.82166
87 1EWF PC1 3.87597
88 3LLI FAD 3.87597
89 5LX9 OLB 3.87597
90 1E4I NFG 3.87597
91 3GUZ PAF 3.97727
92 3NJQ NJQ 4.14508
93 4P3H 25G 4.14508
94 5LXT GDP 4.1958
95 6CB2 OLC 4.26357
96 4RW3 TDA 4.26357
97 3H78 BE2 4.26357
98 4RW3 DKA 4.26357
99 1MV8 NAD 4.26357
100 3EE4 MYR 4.26357
101 1NF8 BOG 4.34783
102 4OGQ 7PH 4.375
103 4QC6 30N 4.46927
104 5HZ5 65X 4.47761
105 1YC4 43P 4.65116
106 4F4P 0SB 4.65116
107 3F8D FAD 4.65116
108 4KCF AKM 4.65116
109 3G4Q MCH 4.79452
110 1OQC FAD 4.8
111 5N26 CPT 4.94506
112 5W7B MYR 4.96454
113 3MBG FAD 5.03597
114 4LY9 S6P 5.03876
115 4LY9 1YY 5.03876
116 5OSW DIU 5.03876
117 3G5D 1N1 5.03876
118 4BNU 9KQ 5.03876
119 6C1R EFD 5.03876
120 2IMP LAC 5.03876
121 5UI2 EQ3 5.03876
122 4OMJ 2TX 5.03876
123 2YNC YNC 5.03876
124 6BR8 6OU 5.15873
125 4B7P 9UN 5.21739
126 2YI0 YI0 5.24017
127 6B5Q PPI CZS 2KY MLY 1XY 5.33333
128 3D9F FAD 5.42636
129 2Q6B HR2 5.42636
130 5LIA 6XN 5.42636
131 3D9F N6C 5.42636
132 3F3E LEU 5.42636
133 2UUU PL3 5.42636
134 4ZBR DIF 5.42636
135 4ZBR NPS 5.42636
136 2UUU FAD 5.42636
137 5I8F ML1 5.45455
138 3O55 FAD 5.6
139 3N7H DE3 5.6
140 3GWL FAD 5.66038
141 4V1F BQ1 5.81395
142 2XN3 ID8 5.81395
143 2HKJ RDC 5.81395
144 2JHP GUN 5.81395
145 4ASE AV9 5.81395
146 1EZ4 NAD 5.81395
147 4WGF HX2 5.85366
148 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
149 3JUQ AKD 5.94595
150 3IIS PID 5.96026
151 5B4B LP5 6.04839
152 3GWN FAD 6.14035
153 6DIO CIT 6.20155
154 2OFV 242 6.20155
155 6F6E PLM 6.32911
156 4UCC ZKW 6.43777
157 4RYV ZEA 6.45161
158 2BHW NEX 6.46552
159 4PJT 2YQ 6.58915
160 1A05 IPM 6.58915
161 2BCG GER 6.79612
162 2D5X L35 6.84932
163 2HHP FLC 6.97674
164 4M52 FAD 6.97674
165 1NHX FTB 6.97674
166 1NHX PEP 6.97674
167 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
168 1TV5 N8E 7.36434
169 5UR1 YY9 7.36434
170 4IA6 EIC 7.36434
171 5OCM 9RH 7.75194
172 4XB4 45D 7.89474
173 5OCA 9QZ 7.93651
174 5C1M OLC 8
175 4IGH FMN 8.13953
176 4IGH 1EA 8.13953
177 4IGH ORO 8.13953
178 4PFC 2QX 8.13953
179 1BUC CAA 8.13953
180 3FUR Z12 8.52713
181 3G9E RO7 8.52713
182 5EK3 5PK 8.52713
183 4OHU 2TK 8.52713
184 4OHU NAD 8.52713
185 5OKL PAM 8.91473
186 1UUO BRF 8.91473
187 5TUX ECH 8.91473
188 2WOR 2AN 9
189 1XVB 3BR 9.41177
190 1XVB BHL 9.41177
191 5J6A P46 9.68992
192 4DOO DAO 9.7561
193 4NAT 2W5 10
194 4NAT ADP 10
195 5LWY OLB 10.2804
196 4WO4 JLS 11
197 4O4Z N2O 11.039
198 3HUJ AGH 11.1111
199 1T0S BML 11.2403
200 1M13 HYF 11.6279
201 4QO5 NAG 11.6279
202 3RMK BML 12.0155
203 5HGR 45D 12.4031
204 1PU7 39A 12.844
205 3ZUY TCH 13.1783
206 1UVC STE 13.1868
207 5UWA 8ND 13.3005
208 3DZ6 PUT 13.4328
209 5NM7 GLY 13.5338
210 3TDC 0EU 13.5659
211 5TVI MYR 14.1304
212 3B99 U51 15.1163
213 3GGU 017 15.1515
214 3UP3 XCA 15.6379
215 2HJ3 FAD 16
216 3CTY FAD 16.6667
217 5IUY BOG 17.0543
218 3EWK FAD 17.6211
219 4HBM 0Y7 18.3333
220 3JZB 4HY 19.7674
221 3W54 RNB 20.5426
222 4WT2 3UD 20.9524
223 4URX FK1 21.0811
224 1N46 PFA 21.7054
225 5APK 76E 21.7054
226 4OAS 2SW 22.9167
227 5Z84 CHD 23.2143
228 5ZCO CHD 23.2143
229 5Z84 PEK 23.2143
230 5NTP 98E 23.5294
231 4V2O CLQ 24.3902
232 6BVM EBV 24.5509
233 6BVK EAV 24.5509
234 5IXK 6EW 24.5614
235 5N8V KZZ 24.6377
236 1FK5 OLA 29.0323
237 1T27 PCW 30.7692
238 5CQG 55C 30.7692
239 3V49 PK0 31.0078
240 2AX9 BHM 31.25
241 5MWY YNU 31.7829
242 5HCV 60R 31.9066
243 5L7G 6QE 32.1705
244 4UDB CV7 32.1705
245 2A3I C0R 32.4111
246 5TWO 7MV 33.3333
247 4DK7 0KS 36.0324
248 3KFC 61X 36.3636
249 3L0E G58 37.5494
250 6FX0 E9T 37.5969
251 3KMZ EQO 37.9845
252 1MID LAP 38.4615
253 3G08 FEE 38.4615
254 3RUG DB6 38.4615
255 4Q0A 4OA 38.7597
256 4P6X HCY 39.6078
257 5K13 6Q7 39.8374
258 4OIV XX9 40.2655
259 5G5W R8C 40.3101
260 1NHZ 486 40.3101
261 1M2Z DEX 40.4669
262 1M2Z BOG 40.4669
263 4LSJ LSJ 40.6977
264 3OKI OKI 40.7725
265 3BQD DAY 40.7843
266 3DCT 064 40.8511
267 4P6W MOF 40.873
268 3RY9 1CA 41.2
269 2R40 EPH 41.4729
270 2R40 20E 41.4729
271 3RUU 37G 41.9214
272 5ICK FEZ 41.9214
273 3H0A 9RA 42.9825
274 3H0A D30 42.9825
275 1SR7 MOF 43.0233
276 4OAR 2S0 43.0233
277 2Q1H AS4 43.2
278 4E2J MOF 43.2
279 3GN8 DEX 43.3735
280 5UFS 1TA 43.5484
281 5NTW 98N 45
282 3KDU NKS 46.1538
283 3SP6 IL2 46.1538
284 3FEI CTM 46.1538
285 4IAE 1DX 46.1538
286 3VRV YSD 46.5116
287 5XPL 8C9 46.5116
288 2O4J VD4 46.5116
289 5UC1 486 46.8468
290 3FAL REA 47.5207
291 3FAL LO2 47.5207
Pocket No.: 2; Query (leader) PDB : 2QA8; Ligand: GEN; Similar sites found with APoc: 50
This union binding pocket(no: 2) in the query (biounit: 2qa8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5MT9 SRO None
2 4BVM VCA None
3 4BVM PLM None
4 4AZP A9M 1.44928
5 5J32 IPM 1.55039
6 5J5Z FAD 1.93798
7 4RQL SNE 2.32558
8 4QEK GLC 2.32558
9 3DFR MTX 2.46914
10 2GBB CIT 2.5641
11 2VZZ SCA 2.75229
12 4OYA 1VE 3.10078
13 5U97 PIT 3.10078
14 6BMS PLM 3.10078
15 5EE7 5MV 3.10078
16 5IH9 6BF 3.10078
17 5IKH 6BW 3.10078
18 5JNN 6LM 3.15789
19 4XU6 TDA 3.33333
20 3EYK EYK 3.48837
21 3NB0 G6P 3.48837
22 2CIG 1DG 3.77358
23 3U3U EAH 4.72103
24 3OJI PYV 4.7619
25 3PFD FDA 5.03876
26 2J7T 274 5.03876
27 3LXI CAM 5.03876
28 1O6U PLM 5.03876
29 3MKH FAD 5.42636
30 4QOM PYG 5.81395
31 5ECP ATP 6.58915
32 6MVU K4V 6.97674
33 3RWP ABQ 7.75194
34 3NV6 CAM 7.75194
35 5YJI 8WO 8.13953
36 5UC9 MYR 8.84956
37 2QLX RM4 9.25926
38 4YV5 SVR 10.6557
39 4X6F 3XU 10.8527
40 6GMN F4E 11.1111
41 5WL1 D3D 11.1111
42 5WL1 CUY 11.1111
43 2ART LPA AMP 11.2403
44 1XRO LEU 11.6279
45 1I7M PUT 13.4328
46 5MW4 5JU 14.7287
47 2BTO GTP 15.7407
48 5Z84 PGV 23.2143
49 2Y69 CHD 25
50 4S15 4D8 33.5938
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