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Receptor
PDB id Resolution Class Description Source Keywords
2QZO 1.72 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND COMPLEXED WITH WAY-169916 HOMO SAPIENS PROTEIN-LIGAND COMPLEX DNA-BINDING LIPID-BINDING METAL-BINUCLEUS PHOSPHORYLATION RECEPTOR STEROID-BINDING TRANSCTRANSCRIPTION REGULATION ZINC-FINGER
Ref.: COUPLING OF RECEPTOR CONFORMATION AND LIGAND ORIENT DETERMINE GRADED ACTIVITY. NAT.CHEM.BIOL. V. 6 837 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KN1 A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
334.293 C17 H13 F3 N2 O2 C=CCn...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QZO 1.72 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND COMPLEXED WITH WAY-169916 HOMO SAPIENS PROTEIN-LIGAND COMPLEX DNA-BINDING LIPID-BINDING METAL-BINUCLEUS PHOSPHORYLATION RECEPTOR STEROID-BINDING TRANSCTRANSCRIPTION REGULATION ZINC-FINGER
Ref.: COUPLING OF RECEPTOR CONFORMATION AND LIGAND ORIENT DETERMINE GRADED ACTIVITY. NAT.CHEM.BIOL. V. 6 837 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 2QZO - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
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 2QZO - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
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 2QZO - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KN1; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 KN1 1 1
2 KN3 0.779412 0.87931
3 1GT 0.779412 0.962963
4 1GQ 0.676056 0.862069
5 1GR 0.666667 0.892857
6 KN0 0.64 0.961538
7 6WL 0.569444 0.851852
8 1GU 0.430233 0.962963
9 1GM 0.414634 0.925926
10 7EF 0.413793 0.87931
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QZO; Ligand: KN1; Similar sites found with APoc: 289
This union binding pocket(no: 1) in the query (biounit: 2qzo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1DTL BEP None
2 4DE3 DN8 None
3 6D28 NEC None
4 3ZQE DXC None
5 1ZEI CRS None
6 4IN9 SER TRP PHE PRO None
7 5URY PAM None
8 3RET SAL None
9 2F2G HMH None
10 4URN NOV None
11 2GFD RDA None
12 3RET PYR None
13 4JGX PLM None
14 5A67 3PO None
15 4RJD TFP None
16 2Q4X HMH None
17 2CIX CEJ 0.775194
18 1BGQ RDC 0.888889
19 3L1N PLM 1.54639
20 1FX8 BOG 1.55039
21 5DEY 59T 1.55039
22 3V1S 0LH 1.55039
23 3WCA FPS 1.55039
24 5J32 IPM 1.55039
25 5CSD ACD 1.88679
26 3O01 DXC 1.93798
27 3CEV ARG 1.93798
28 3V66 D3A 1.93798
29 4IA6 EIC 1.93798
30 5B0I BOG 1.93798
31 5LY1 PPI 1.93798
32 5YAS FAC 1.94553
33 3WBG 2AN 1.96078
34 5HZ9 5M8 2.22222
35 6CB2 OLC 2.32558
36 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.32558
37 1J78 OLA 2.32558
38 4WX0 HXD 2.32558
39 1GVE CIT 2.32558
40 5XQL C2E 2.32558
41 1ZPD CIT 2.32558
42 4Y9J FAD 2.32558
43 4G86 BNT 2.32558
44 4Y9J UCC 2.32558
45 4LH7 NMN 2.32558
46 1Q7E MET 2.32558
47 4V3I ASP LEU THR ARG PRO 2.33463
48 2GBB CIT 2.5641
49 1RL4 BL5 2.65957
50 3H2K BOG 2.71318
51 5AZC PGT 2.71318
52 6CEP OXM 2.71318
53 2CDC XYS 2.71318
54 4M73 M72 2.71318
55 4QXB OGA 2.71318
56 4M73 SAH 2.71318
57 1ECM TSA 2.75229
58 4DOL PLM 2.76498
59 5LXB 7A9 2.89256
60 4K7O EKZ 2.97619
61 6A0S NDP 3.10078
62 1T3D CYS 3.10078
63 2BP1 FLC 3.10078
64 5LX9 OLB 3.10078
65 6BMS POV 3.10078
66 2Z7I 742 3.10078
67 1WEI ADE 3.11111
68 2YLD CMO 3.14961
69 2OCI TYC 3.14961
70 1HBK MYR 3.37079
71 1XZ3 ICF 3.44828
72 4WQ2 3SU 3.46821
73 5XJ8 NKO 3.48259
74 5XJ7 87O 3.48259
75 2Q8G AZX 3.48837
76 3HP9 CF1 3.48837
77 4MRP GSH 3.48837
78 3ABA FLI 3.48837
79 4LZJ 22H 3.48837
80 3HDY FAD 3.48837
81 3HDY GDU 3.48837
82 3R9C ECL 3.48837
83 3NB0 G6P 3.48837
84 4B8V NDG NAG NAG NAG 3.50877
85 3X01 AMP 3.56234
86 5UC4 83S 3.63636
87 3AQT RCO 3.67347
88 1EWF PC1 3.87597
89 6C1R EFD 3.87597
90 4OB1 BUB 3.87597
91 3LE7 ADE 3.87597
92 6BR8 6OU 3.96825
93 3GUZ PAF 3.97727
94 2VQ5 HBA 3.9801
95 3WUR O4B 4.09357
96 3NJQ NJQ 4.14508
97 4P3H 25G 4.14508
98 5KOD IAC 4.26357
99 4RW3 SHV 4.26357
100 4RW3 DKA 4.26357
101 2V95 HCY 4.26357
102 3EE4 MYR 4.26357
103 3CHT 4NB 4.26357
104 4RW3 TDA 4.26357
105 3H78 BE2 4.26357
106 1QVJ RP5 4.26357
107 5UXM TRP 4.26357
108 2OHV NHL 4.26357
109 3B6C SDN 4.2735
110 1NF8 BOG 4.34783
111 4QC6 30N 4.46927
112 5HZ5 65X 4.47761
113 2WG9 OCA 4.61538
114 6C0B PAM 4.65116
115 3GL0 HXX 4.65116
116 1YC4 43P 4.65116
117 1XX4 BAM 4.65116
118 4F4P 0SB 4.65116
119 1NE7 16G 4.65116
120 1NE7 AGP 4.65116
121 2C91 TLA 4.65116
122 3G4Q MCH 4.79452
123 5N26 73M 4.94506
124 5N26 CPT 4.94506
125 5OSW DIU 5.03876
126 3W5N RAM 5.03876
127 4OKD GLC GLC GLC 5.03876
128 3LXI CAM 5.03876
129 4LY9 1YY 5.03876
130 1OLM VTQ 5.03876
131 3G5D 1N1 5.03876
132 4B7P 9UN 5.21739
133 2YI0 YI0 5.24017
134 6B5Q PPI CZS 2KY MLY 1XY 5.33333
135 3D9F FAD 5.42636
136 2Q6B HR2 5.42636
137 3D9F N6C 5.42636
138 5I8F ML1 5.45455
139 4OGQ 7PH 5.5814
140 4OGQ UMQ 5.5814
141 3RV5 DXC 5.61798
142 2CB8 MYA 5.74713
143 4V1F BQ1 5.81395
144 2XN3 ID8 5.81395
145 2JHP GUN 5.81395
146 1OPK MYR 5.81395
147 4UMJ BFQ 5.81395
148 4WGF HX2 5.85366
149 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
150 6DIO CIT 6.20155
151 2O1V ADP 6.20155
152 3LN0 52B 6.20155
153 2HZL PYR 6.20155
154 4RYV ZEA 6.45161
155 2BHW NEX 6.46552
156 1A05 IPM 6.58915
157 3F3E LEU 6.58915
158 4PJT 2YQ 6.58915
159 5ECP ATP 6.58915
160 2BCG GER 6.79612
161 2D5X L35 6.84932
162 2HHP FLC 6.97674
163 2D09 FLV 6.97674
164 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 7.07071
165 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
166 5TIV A3P 7.11462
167 1TV5 N8E 7.36434
168 1MLD CIT 7.36434
169 2RH1 CLR 7.75194
170 4O4Z N2O 7.79221
171 4R38 RBF 7.85714
172 5OCA 9QZ 7.93651
173 5C1M OLC 8
174 4IGH ORO 8.13953
175 4IGH 1EA 8.13953
176 4IGH FMN 8.13953
177 3G9E RO7 8.52713
178 5EK3 5PK 8.52713
179 3FUR Z12 8.52713
180 5UC9 MYR 8.84956
181 5OKL PAM 8.91473
182 1UUO ORO 8.91473
183 1UUO FMN 8.91473
184 2WOR 2AN 9
185 1XVB 3BR 9.41177
186 5J6A P46 9.68992
187 5LWY OLB 10.2804
188 4XCP PLM 10.5882
189 4X6F 3XU 10.8527
190 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 11
191 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
192 5WL1 D3D 11.1111
193 5WL1 CUY 11.1111
194 5U98 1KX 11.1111
195 6GMN F4E 11.1111
196 3HUJ AGH 11.1111
197 1T0S BML 11.2403
198 1M13 HYF 11.6279
199 3TKY N7I 12.4031
200 1PU7 39A 12.844
201 1UVC STE 13.1868
202 5NM7 GLY 13.5338
203 3TDC 0EU 13.5659
204 5TVI MYR 14.1304
205 4JX1 CAH 14.1593
206 3B99 U51 15.1163
207 1MID LAP 15.3846
208 3UP3 XCA 15.6379
209 5IUY BOG 17.0543
210 4HBM 0Y7 18.3333
211 3JZB 4HY 19.7674
212 4K55 H6P 20.1613
213 3W54 RNB 20.5426
214 5AE2 FAD 20.5426
215 5AE2 FYC 20.5426
216 4WT2 3UD 20.9524
217 4URX FK1 21.0811
218 1N46 PFA 21.7054
219 5APK 76E 21.7054
220 2XCM ADP 22.973
221 5Z84 CHD 23.2143
222 5ZCO CHD 23.2143
223 5W97 CHD 23.2143
224 2DYS TGL 23.2143
225 5ZCO PGV 23.2143
226 5Z84 PGV 23.2143
227 2DYR PGV 23.2143
228 5NTP 98E 23.5294
229 6BVK EAV 24.5509
230 6BVM EBV 24.5509
231 5IXK 6EW 24.5614
232 5N8V KZZ 24.6377
233 2Y69 CHD 25
234 1RV1 IMZ 25.8824
235 1T27 PCW 30.7692
236 5CQG 55C 30.7692
237 3V49 PK0 31.0078
238 2AX9 BHM 31.25
239 5MWY YNU 31.7829
240 5HCV 60R 31.9066
241 5L7G 6QE 32.1705
242 4UDB CV7 32.1705
243 2A3I C0R 32.4111
244 5TWO 7MV 33.3333
245 4S15 4D8 33.5938
246 4DK7 0KS 36.0324
247 3KFC 61X 36.3636
248 3L0E G58 37.5494
249 6FX0 E9T 37.5969
250 3KMZ EQO 37.9845
251 4R6W PC 38.4615
252 1Q3A NGH 38.4615
253 4Q0A 4OA 38.7597
254 4P6X HCY 39.6078
255 5K13 6Q7 39.8374
256 4OIV XX9 40.2655
257 5G5W R8C 40.3101
258 1NHZ 486 40.3101
259 1M2Z DEX 40.4669
260 1M2Z BOG 40.4669
261 4LSJ LSJ 40.6977
262 3OKI OKI 40.7725
263 3BQD DAY 40.7843
264 3DCT 064 40.8511
265 4P6W MOF 40.873
266 3RY9 1CA 41.2
267 2R40 EPH 41.4729
268 2R40 20E 41.4729
269 3RUU 37G 41.9214
270 5ICK FEZ 41.9214
271 3H0A 9RA 42.9825
272 3H0A D30 42.9825
273 1SR7 MOF 43.0233
274 4OAR 2S0 43.0233
275 2Q1H AS4 43.2
276 4E2J MOF 43.2
277 3GN8 DEX 43.3735
278 5UFS 1TA 43.5484
279 5NTW 98N 45
280 3KDU NKS 46.1538
281 3SP6 IL2 46.1538
282 3FEI CTM 46.1538
283 3VRV YSD 46.5116
284 5XPL 8C9 46.5116
285 2O4J VD4 46.5116
286 5UC1 486 46.8468
287 3KPE TM3 47.0588
288 3FAL REA 47.5207
289 3FAL LO2 47.5207
Pocket No.: 2; Query (leader) PDB : 2QZO; Ligand: KN1; Similar sites found with APoc: 116
This union binding pocket(no: 2) in the query (biounit: 2qzo.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4DDY DN6 None
2 3WHB DCC None
3 5D48 L96 None
4 4XOQ F42 1.44928
5 4URL XAM 1.93798
6 1DMH LIO 2.32558
7 4RQL SNE 2.32558
8 4P42 PEE 2.32558
9 1IYK MYA 2.32558
10 4X8D AVI 2.32558
11 1OJ7 NZQ 2.32558
12 1GNI OLA 2.71318
13 3WDM ADN 2.71318
14 3Q8G PEE 2.71318
15 1B4N GUA 2.71318
16 1QIN GIP 2.73224
17 2E3N 6CM 2.7451
18 6BMS PLM 3.10078
19 1PS9 FAD 3.10078
20 4Y30 SAH 3.10078
21 4Y30 49L 3.10078
22 2JAP J01 3.23887
23 3IS2 FAD 3.24675
24 5WZU 7W3 3.25203
25 4XU6 TDA 3.33333
26 3D72 FAD 3.3557
27 1JR8 FAD 3.4188
28 2ZJ1 ARJ 3.48837
29 2ZJ1 NAD 3.48837
30 3HDY FDA 3.48837
31 3EYK EYK 3.48837
32 4ZVV NAD 3.48837
33 4ZVV GN0 3.48837
34 1TMX HGX 3.48837
35 2OBF F83 3.48837
36 2OBF SAH 3.48837
37 3COW 52H 3.48837
38 1EM6 NBG 3.48837
39 2QZT PLM 3.6036
40 4PGK Y69 3.68852
41 1RJW ETF 3.87597
42 1JQI FAD 3.87597
43 5XDT ZI7 3.87597
44 3L9R L9Q 4.08163
45 3NV6 CAM 4.26357
46 1MV8 NAD 4.26357
47 3UG4 AHR 4.65116
48 4KCF AKM 4.65116
49 3R9V DXC 4.65116
50 1ZOA 140 4.65116
51 3OID TCL 4.65116
52 3T50 FMN 4.6875
53 1OQC FAD 4.8
54 4LY9 S6P 5.03876
55 2YNC YNC 5.03876
56 2YNE NHW 5.03876
57 2YNE YNE 5.03876
58 3PFD FDA 5.03876
59 4BNU 9KQ 5.03876
60 1NP7 FAD 5.03876
61 4OMJ 2TX 5.03876
62 2J7T 274 5.03876
63 4PSB GA3 5.16129
64 5X20 AOT 5.42636
65 4ZBR DIF 5.42636
66 4ZBR NPS 5.42636
67 3MKH FAD 5.42636
68 5LIA 6XN 5.42636
69 4ETZ C2E 5.42636
70 2C0U FAD NBT 5.42636
71 4OGQ 1O2 5.5814
72 3N7H DE3 5.6
73 3O55 FAD 5.6
74 2HKJ RDC 5.81395
75 5JO1 6LM 5.81395
76 2XN5 FUN 5.81395
77 5U3B 7TD 5.81395
78 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 5.88235
79 3JUQ AKD 5.94595
80 5B4B LP5 6.04839
81 3GWN FAD 6.14035
82 5O7E 9NB 6.20155
83 6G5Q EMZ 6.58915
84 4ELG 52J 6.62651
85 4M52 FAD 6.97674
86 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.07071
87 5UR1 YY9 7.36434
88 5CX6 CDP 7.36434
89 1GPE FAD 7.36434
90 3E85 BSU 7.59494
91 3RWP ABQ 7.75194
92 1OW4 2AN 7.75194
93 4XB4 45D 7.89474
94 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8
95 1BUC CAA 8.13953
96 4PFC 2QX 8.13953
97 1UUO BRF 8.91473
98 2WCJ M21 9.92908
99 4NAT 2W5 10
100 5AXH GLC GLC GLC GLC 10.0775
101 3KDJ A8S 10.0775
102 4YV5 SVR 10.6557
103 4WO4 JLS 11
104 4QO5 NAG 11.6279
105 2QHD DAO 12.2951
106 4XIZ LPP 12.8571
107 5UWA 8ND 13.3005
108 3D78 NBB 13.4454
109 3R1V AZB 14.1732
110 2HJ3 FAD 16
111 3CTY FAD 16.6667
112 3EWK FAD 17.6211
113 4OAS 2SW 22.9167
114 5ZCO PEK 23.2143
115 3G08 FEE 38.4615
116 6BOC EU7 40.7407
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