Receptor
PDB id Resolution Class Description Source Keywords
2BJ4 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ESTROGEN RECEPTOR ALPHA LBD IN COMPLEX WITH A PHAGE-DISPLAY DERIVED PEPTIDE ANTAGONIST HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR PEPTIDE ANTAGONIST LIGAND-BINDING DOMAIN (LBD) DNA-BINDING NUCLEAR PROTEIN STEROID-BINDING
Ref.: DELINEATION OF A UNIQUE PROTEIN-PROTEIN INTERACTION THE SURFACE OF THE ESTROGEN RECEPTOR PROC.NATL.ACAD.SCI.USA V. 102 3593 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OHT A:1529;
B:1530;
Valid;
Valid;
none;
none;
submit data
387.514 C26 H29 N O2 CC/C(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BJ4 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ESTROGEN RECEPTOR ALPHA LBD IN COMPLEX WITH A PHAGE-DISPLAY DERIVED PEPTIDE ANTAGONIST HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR PEPTIDE ANTAGONIST LIGAND-BINDING DOMAIN (LBD) DNA-BINDING NUCLEAR PROTEIN STEROID-BINDING
Ref.: DELINEATION OF A UNIQUE PROTEIN-PROTEIN INTERACTION THE SURFACE OF THE ESTROGEN RECEPTOR PROC.NATL.ACAD.SCI.USA V. 102 3593 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 2BJ4 - OHT C26 H29 N O2 CC/C(=C(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 2BJ4 - OHT C26 H29 N O2 CC/C(=C(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 2BJ4 - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OHT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 OHT 1 1
2 TXF 0.720588 0.851064
3 DP8 0.47619 0.853659
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BJ4; Ligand: OHT; Similar sites found: 234
This union binding pocket(no: 1) in the query (biounit: 2bj4.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.004934 0.43843 None
2 3RET PYR 0.002256 0.43566 None
3 3RET SAL 0.002256 0.43566 None
4 2XRH NIO 0.009892 0.42755 None
5 2F2G HMH 0.01439 0.41837 None
6 1QY8 RDI 0.001905 0.40602 None
7 4MA6 28E 0.02375 0.40341 None
8 2Q4X HMH 0.02729 0.40295 None
9 4RJD TFP 0.01606 0.40197 None
10 1L0I PSR 0.02081 0.401 None
11 4URN NOV 0.02688 0.40063 None
12 3QCP FAD 0.0008971 0.40676 0.793651
13 5DEY 59T 0.01467 0.41646 1.5873
14 3A23 GAL 0.022 0.40512 1.5873
15 3V1S 0LH 0.02449 0.40426 1.5873
16 3BRN SRO 0.02644 0.40166 1.91083
17 4HIA FMN 0.003348 0.43178 2.27273
18 4IBF 1D5 0.009108 0.40761 2.32558
19 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.001581 0.47926 2.38095
20 4V3I ASP LEU THR ARG PRO 0.01648 0.41516 2.38095
21 1GVE CIT 0.02212 0.40657 2.38095
22 3E3U NVC 0.01162 0.4027 2.53807
23 4WRI OKA 0.0104 0.40609 2.60417
24 1RL4 BL5 0.00293 0.43124 2.65957
25 1ECM TSA 0.0047 0.43441 2.75229
26 4OPC FDA 0.0137 0.44002 2.77778
27 3B9Z CO2 0.01008 0.42569 2.77778
28 3Q8G PEE 0.01116 0.42361 2.77778
29 4M73 SAH 0.01095 0.41074 2.77778
30 4JZX 476 0.007482 0.40778 2.77778
31 1AUA BOG 0.02126 0.40588 2.77778
32 4NB5 2JT 0.006259 0.40412 2.92398
33 3KO0 TFP 0.005819 0.4414 2.9703
34 4K7O EKZ 0.01904 0.4071 2.97619
35 3IA4 MTX 0.001157 0.44905 3.08642
36 5V4R MGT 0.02506 0.40513 3.08642
37 2YLD CMO 0.004763 0.44214 3.14961
38 3WYJ H78 0.004179 0.45044 3.1746
39 2BP1 FLC 0.01543 0.42599 3.1746
40 4DXJ IPE 0.004197 0.42365 3.1746
41 4DXJ 0M9 0.003794 0.42292 3.1746
42 3G5N PB2 0.03259 0.41369 3.1746
43 2Z7I 742 0.03981 0.40464 3.1746
44 4XUB 43D 0.01727 0.40213 3.4188
45 5MOB A8S 0.01163 0.4105 3.44828
46 4WQ2 3SU 0.002581 0.40694 3.46821
47 1SBR VIB 0.00106 0.47256 3.5
48 5UC9 MYR 0.02249 0.40043 3.53982
49 2Q8H TF4 0.005104 0.44849 3.57143
50 3EYK EYK 0.007431 0.44735 3.57143
51 3HP9 CF1 0.007791 0.43545 3.57143
52 4MRP GSH 0.02537 0.41964 3.57143
53 4IGH 1EA 0.03277 0.40765 3.57143
54 4IGH ORO 0.03277 0.40765 3.57143
55 4IGH FMN 0.03277 0.40765 3.57143
56 2X1L MET 0.02709 0.40226 3.57143
57 3KXC PLM 0.001898 0.40091 3.60825
58 3LL5 IP8 0.0181 0.40993 3.61446
59 4MNS 2AX 0.003479 0.44337 3.77358
60 4OB1 BUB 0.01412 0.41859 3.96825
61 3LLI FAD 0.0008926 0.40173 3.96825
62 3P2H MTA 0.01577 0.41011 3.9801
63 3AQT RCO 0.002967 0.4564 4.08163
64 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 0.02177 0.40681 4.08163
65 2VPY PCI 0.01905 0.40834 4.10256
66 3B6C SDN 0.0001769 0.51224 4.2735
67 1NF8 BOG 0.0006132 0.49486 4.34783
68 1YKD CMP 0.003854 0.41693 4.36508
69 2OHV NHL 0.01377 0.41111 4.36508
70 3P0K FAD 0.006011 0.40506 4.36508
71 5HCN DAO 0.02619 0.40121 4.36508
72 3TL1 JRO 0.01085 0.42091 4.40252
73 2WG9 OCA 0.01158 0.41945 4.61538
74 3T50 FMN 0.00696 0.40213 4.6875
75 1XX4 BAM 0.005922 0.44631 4.7619
76 1YC4 43P 0.0003267 0.42157 4.7619
77 3PVT 3HC 0.03579 0.4131 4.7619
78 3R9V DXC 0.02158 0.40866 4.7619
79 4FC7 NAP 0.01685 0.4079 4.7619
80 4FC7 COA 0.01685 0.4079 4.7619
81 4F4P 0SB 0.03677 0.4009 4.7619
82 3G4Q MCH 0.008637 0.41262 4.79452
83 3MBG FAD 0.004104 0.41705 5.03597
84 1P0H ACO 0.02508 0.41275 5.15873
85 4B7P 9UN 0.007585 0.4258 5.21739
86 4DOO DAO 0.006988 0.4055 5.36585
87 5LIA 6XN 0.01246 0.42875 5.55556
88 4ZBR DIF 0.004582 0.42322 5.55556
89 3LDW ZOL 0.004341 0.423 5.55556
90 4ZBR NPS 0.004518 0.42223 5.55556
91 3HYW DCQ 0.01297 0.42126 5.55556
92 2Q2Y ADP 0.01269 0.40986 5.55556
93 2Q2Y MKR 0.01206 0.40986 5.55556
94 5CSD ACD 0.01481 0.40678 5.66038
95 2CB8 MYA 0.01949 0.41194 5.74713
96 4WGF HX2 0.003474 0.44271 5.85366
97 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.0009567 0.48569 5.85774
98 1GNI OLA 0.02626 0.44606 5.95238
99 2WPX ACO 0.004556 0.40182 5.95238
100 5B4B LP5 0.0008975 0.45054 6.04839
101 1Q3A NGH 0.02186 0.40105 6.06061
102 4UCC ZKW 0.008604 0.41925 6.43777
103 4HBM 0Y7 0.006254 0.40081 6.66667
104 1XVB 3BR 0.001867 0.44909 6.74603
105 5EW9 5VC 0.02149 0.43051 6.74603
106 4ZWP M44 0.0164 0.41169 6.74603
107 5ECP ATP 0.01571 0.40656 6.74603
108 2D5Z L35 0.0436 0.40686 6.84932
109 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.006767 0.42338 7.07071
110 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.0178 0.42061 7.07071
111 3G08 FEE 0.01492 0.41761 7.07071
112 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.00945 0.40794 7.07071
113 3TDC 0EU 0.0004198 0.51467 7.14286
114 4DS8 A8S 0.002049 0.43758 7.14286
115 1A05 IPM 0.01297 0.41845 7.14286
116 5B25 4QJ 0.009331 0.40712 7.14286
117 5JO1 6LM 0.004987 0.40498 7.14286
118 3OGN 3OG 0.004011 0.41616 7.25806
119 4ORM ORO 0.02288 0.41469 7.53968
120 4ORM FMN 0.02288 0.41469 7.53968
121 4ORM 2V6 0.02288 0.41469 7.53968
122 1TV5 N8E 0.02709 0.40045 7.53968
123 4OGN 2U5 0.003667 0.40542 7.61905
124 4WT2 3UD 0.0005055 0.40513 7.61905
125 3JRS A8S 0.002261 0.40379 7.69231
126 1OW4 2AN 0.01552 0.40051 7.75194
127 3AHQ FAD 0.005402 0.40705 7.93651
128 2HHP FLC 0.00249 0.50472 8.33333
129 4OAS 2SW 0.0004975 0.46598 8.33333
130 2P1C GG3 0.001582 0.43969 8.33333
131 1XMY ROL 0.009061 0.4202 8.33333
132 5J32 IPM 0.02915 0.40002 8.33333
133 3FUR Z12 0.00003489 0.53433 8.73016
134 3G9E RO7 0.0001638 0.48929 8.73016
135 2HFP NSI 0.0004241 0.4563 8.73016
136 5A8E XTK 0.004875 0.41063 8.73016
137 1GHE ACO 0.007538 0.40247 9.03955
138 3DLG GWE 0.02714 0.40984 9.12698
139 5TO8 7FM 0.01942 0.40039 9.12698
140 3G58 988 0.01055 0.41256 9.52381
141 4OIC A8S 0.002721 0.40002 9.66184
142 2VWA PTY 0.007774 0.4391 9.90099
143 4XIZ LPP 0.005293 0.42042 10
144 3KDJ A8S 0.003655 0.41423 10.3175
145 4YV5 SVR 0.006571 0.46204 10.6557
146 4Q86 AMP 0.006069 0.41578 10.7143
147 1BZL GCG 0.04945 0.4021 10.7143
148 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.01571 0.40559 11
149 5U98 1KX 0.03166 0.4047 11.1111
150 5L2J 70E 0.01305 0.42778 11.2245
151 5L2J 6UL 0.0123 0.42778 11.2245
152 2QQC AG2 0.02932 0.40146 11.3208
153 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.007178 0.41569 11.3402
154 2PRG BRL 0.0001354 0.45818 11.3636
155 4LWU 20U 0.0007342 0.45818 11.7647
156 3KDU NKS 0.0001636 0.50534 11.9048
157 3SP6 IL2 0.00009517 0.48268 11.9048
158 3FEI CTM 0.001009 0.4401 11.9048
159 3SHZ 5CO 0.0084 0.41738 11.9048
160 2NPA MMB 0.004324 0.40124 11.9048
161 2QHD DAO 0.00728 0.42921 12.2951
162 4X6F 3XU 0.00927 0.4161 12.3016
163 1U72 NDP 0.0337 0.4 12.9032
164 3QCQ 3Q0 0.03551 0.41375 13.4921
165 1A8S PPI 0.02211 0.40126 14.6825
166 3B99 U51 0.002655 0.43689 15.4762
167 5GIC DLC 0.001127 0.44618 16.8
168 3RLF MAL 0.0223 0.40062 17.0635
169 4I67 G G G RPC 0.002698 0.44133 18.3908
170 2Z9I GLY ALA THR VAL 0.01724 0.41726 19.4444
171 1K7L 544 0.001092 0.40206 20.1389
172 3JZB 4HY 0.0007291 0.40586 20.2381
173 1M13 HYF 0.0004338 0.46749 20.5696
174 3W54 RNB 0.003423 0.41921 21.0317
175 5APK 76E 0.0003316 0.46798 22.2222
176 5APJ 76E 0.0005327 0.46052 22.2222
177 1N46 PFA 0.001694 0.43377 22.2222
178 2O4J VD4 0.0007237 0.40738 22.2222
179 5LGA 6VH 0.00006624 0.5084 22.619
180 5E7V M7E 0.00006042 0.50219 22.619
181 4Q0A 4OA 0.0004981 0.45164 22.619
182 2XCM ADP 0.009797 0.40614 22.973
183 3VRV YSD 0.0001319 0.5097 23.4127
184 5IF4 6AK 0.01666 0.40243 24.5283
185 5IXK 6EW 0.002207 0.41997 24.5614
186 4ZOM 4Q3 0.001126 0.41973 24.8889
187 3ET1 ET1 0.0005717 0.45353 29.7619
188 4S15 4D8 0.001452 0.42125 31.3492
189 3V49 PK0 0.000000002504 0.61617 31.746
190 2A3I C0R 0.0000000001971 0.70063 32.5397
191 5L7G 6QE 0.000000000011 0.77893 32.9365
192 4UDB CV7 0.00000000008498 0.66877 32.9365
193 5TWO 7MV 0.00008795 0.47917 33.3333
194 3N7S 3N7 0.006675 0.44247 33.913
195 3IPQ 965 0.00004837 0.4346 34.5238
196 5HCV 60R 0.0000000001381 0.72457 35.3175
197 2R40 EPH 0.00007115 0.4347 36.1217
198 2R40 20E 0.000377 0.42857 36.1217
199 3EE4 MYR 0.003555 0.41306 36.3636
200 5K13 6Q7 0.00003073 0.50086 36.5854
201 3BEJ MUF 0.00002401 0.50773 37.8151
202 3DCT 064 0.00006906 0.45214 38.2979
203 4DK7 0KS 0.00007772 0.48649 38.8664
204 2AX9 BHM 0.000000001053 0.50436 39.2857
205 3RUU 37G 0.00004368 0.44179 39.3013
206 5ICK FEZ 0.001132 0.43625 39.3013
207 4P6X HCY 0.00000002972 0.62594 40.0794
208 3KFC 61X 0.00002143 0.4363 40.0794
209 4P6W MOF 0.00000003546 0.5966 40.873
210 3RY9 1CA 0.0000000007349 0.71348 41.2
211 1M2Z DEX 0.00000002359 0.63018 41.2698
212 3BQD DAY 0.00000004178 0.6228 41.2698
213 1NHZ 486 0.000000009943 0.62036 41.2698
214 5G5W R8C 0.00000001921 0.56314 41.2698
215 1M2Z BOG 0.0004841 0.52197 41.2698
216 3L0E G58 0.0001091 0.43814 41.2698
217 4LSJ LSJ 0.000000002475 0.67501 41.6667
218 3FAL REA 0.0000004474 0.60661 42.1488
219 1RDT L79 0.0000001718 0.59372 42.1488
220 3FAL LO2 0.00001065 0.45094 42.1488
221 1RDT 570 0.0002962 0.42767 42.1488
222 4E2J MOF 0.000000001852 0.64606 43.2
223 2Q1H AS4 0.0000000001642 0.70859 43.254
224 3GN8 DEX 0.000000006524 0.65378 43.3735
225 5UFS 1TA 0.000000001018 0.65674 43.5484
226 1SR7 MOF 0.00000000007831 0.76717 44.0476
227 4OAR 2S0 0.0000000005285 0.69993 44.0476
228 3H0A 9RA 0.0000002729 0.5786 44.7368
229 3H0A D30 0.009541 0.4025 44.7368
230 5NTW 98N 0.0004173 0.46675 45
231 1XIU REA 0.0000002344 0.603 47.8261
232 3KMR EQN 0.00001814 0.51377 48.8095
233 3KMZ EQO 0.000001649 0.50152 48.8095
234 2PJL 047 0.002847 0.40987 48.9879
Pocket No.: 2; Query (leader) PDB : 2BJ4; Ligand: OHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2bj4.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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