Receptor
PDB id Resolution Class Description Source Keywords
3UU7 2.2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BISPHE HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO BISPHENOLS PROVIDE GUIDELINES FOR RISK ASSESSMENT AND DISCOVER BISPHENOL A SUBSTITUTES. PROC.NATL.ACAD.SCI.USA V. 109 14930 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2OH A:1;
B:1;
 Valid;
Valid;
 none;
none;
 submit data
228.286 C15 H16 O2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UU7 2.2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BISPHE HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO BISPHENOLS PROVIDE GUIDELINES FOR RISK ASSESSMENT AND DISCOVER BISPHENOL A SUBSTITUTES. PROC.NATL.ACAD.SCI.USA V. 109 14930 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
5 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
6 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
7 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
8 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 5DXE - EST C18 H24 O2 C[C@]12CC[....
5 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
6 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
7 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
8 5HYR - EST C18 H24 O2 C[C@]12CC[....
9 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
10 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
11 5DXG - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2OH; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 2OH 1 1
2 1OH 0.724138 0.9
3 CW6 0.555556 0.769231
4 H3W 0.483871 0.826087
5 0CZ 0.466667 0.653846
6 27L 0.454545 0.666667
7 HQE 0.409091 0.65
Similar Ligands (3D)
Ligand no: 1; Ligand: 2OH; Similar ligands found: 208
No: Ligand Similarity coefficient
1 6JD 0.9733
2 H48 0.9702
3 DBE 0.9597
4 GVQ 0.9551
5 SFY 0.9527
6 VJP 0.9503
7 4EU 0.9498
8 YTZ 0.9477
9 S46 0.9409
10 RV1 0.9401
11 0D1 0.9395
12 0QR 0.9392
13 22F 0.9388
14 CUT 0.9371
15 A8K 0.9359
16 08D 0.9328
17 27M 0.9315
18 0OY 0.9312
19 BZQ 0.9249
20 C6Z 0.9244
21 27N 0.9236
22 8OB 0.9235
23 8OE 0.9234
24 TBL 0.9216
25 B2K 0.9206
26 PZX 0.9194
27 J4K 0.9190
28 TQL 0.9172
29 6WT 0.9156
30 DCN 0.9146
31 HX8 0.9144
32 CUH 0.9144
33 BZM 0.9139
34 AXZ 0.9138
35 XDH 0.9138
36 DP4 0.9135
37 11X 0.9132
38 P3Z 0.9130
39 6WS 0.9127
40 OJD 0.9110
41 0OL 0.9106
42 2JX 0.9093
43 0UT 0.9089
44 S0F 0.9088
45 7Y3 0.9086
46 DI9 0.9076
47 TCL 0.9073
48 XI7 0.9073
49 5R8 0.9072
50 WDT 0.9068
51 PV2 0.9066
52 A08 0.9063
53 A7Q 0.9048
54 XDI 0.9046
55 M5B 0.9040
56 YIH 0.9035
57 5O5 0.9035
58 4FP 0.9022
59 FB4 0.9015
60 M2E 0.9014
61 MJ5 0.9001
62 62P 0.8999
63 CH8 0.8983
64 KYN 0.8978
65 PFT 0.8978
66 4MP 0.8977
67 FPL 0.8972
68 848 0.8970
69 EYY 0.8970
70 E9P 0.8967
71 Q8G 0.8961
72 STS 0.8952
73 3VW 0.8951
74 QTV 0.8949
75 2BI 0.8945
76 3W1 0.8939
77 WCU 0.8937
78 NAL 0.8935
79 MEX 0.8934
80 KPV 0.8934
81 FT1 0.8928
82 0OM 0.8921
83 DY8 0.8920
84 3IP 0.8897
85 1CM 0.8896
86 JF5 0.8887
87 FT2 0.8885
88 9ME 0.8884
89 96Z 0.8880
90 MYT 0.8879
91 G8V 0.8868
92 3IL 0.8865
93 NBB 0.8863
94 FT3 0.8860
95 9VZ 0.8860
96 0QA 0.8857
97 8PO 0.8852
98 BGK 0.8851
99 9JH 0.8850
100 LVP 0.8848
101 8PL 0.8842
102 1U7 0.8840
103 W1G 0.8834
104 EXG 0.8831
105 AX4 0.8826
106 AVO 0.8825
107 F91 0.8823
108 HLP 0.8823
109 B5A 0.8817
110 N2Y 0.8817
111 2HI 0.8813
112 SOJ 0.8812
113 L12 0.8812
114 QTG 0.8807
115 78U 0.8804
116 R7T 0.8802
117 DTR 0.8799
118 JA3 0.8798
119 YUG 0.8796
120 AUV 0.8792
121 RE4 0.8792
122 AVA 0.8789
123 LJ4 0.8788
124 5AD 0.8785
125 9VQ 0.8783
126 K48 0.8780
127 TRP 0.8779
128 3QO 0.8778
129 87L 0.8777
130 VIB 0.8771
131 D4G 0.8767
132 YKN 0.8762
133 M5E 0.8757
134 AX8 0.8744
135 WVV 0.8742
136 5C1 0.8741
137 KP2 0.8740
138 CC5 0.8734
139 ISC 0.8734
140 QTS 0.8734
141 JOT 0.8733
142 D8Y 0.8730
143 D1G 0.8727
144 TCC 0.8726
145 LFQ 0.8719
146 PV1 0.8716
147 TYP 0.8708
148 MQS 0.8702
149 JE7 0.8702
150 6SY 0.8697
151 L1T 0.8695
152 4WF 0.8685
153 69K 0.8683
154 PYU 0.8682
155 S7G 0.8681
156 4NR 0.8680
157 TI7 0.8678
158 RNK 0.8675
159 J47 0.8674
160 0OP 0.8671
161 IT5 0.8670
162 IQQ 0.8667
163 AJ1 0.8667
164 FNA 0.8664
165 ISJ 0.8662
166 92Y 0.8660
167 7VF 0.8657
168 1FE 0.8654
169 PW1 0.8652
170 36M 0.8652
171 JSX 0.8648
172 S1D 0.8647
173 5R9 0.8646
174 F0C 0.8645
175 68B 0.8644
176 D2S 0.8644
177 BIE 0.8642
178 8CC 0.8641
179 5FL 0.8640
180 SNJ 0.8637
181 IM4 0.8636
182 CUQ 0.8623
183 NWD 0.8618
184 X6P 0.8617
185 IWH 0.8614
186 PV8 0.8612
187 URI 0.8612
188 22L 0.8611
189 IQW 0.8610
190 47V 0.8604
191 ALA GLN 0.8602
192 Q0K 0.8601
193 AED 0.8599
194 YIE 0.8592
195 BC3 0.8588
196 43F 0.8584
197 1ER 0.8583
198 HPF 0.8582
199 9W5 0.8578
200 4KN 0.8575
201 L5D 0.8572
202 5F8 0.8571
203 NPG 0.8565
204 DA3 0.8560
205 XYS XYS 0.8547
206 NWL 0.8546
207 FCD 0.8534
208 GNR 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 3uu7.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2AX9 BHM 31.0757
2 5L7G 6QE 33.0677
3 6GGG EYN 33.0677
4 4P6X HCY 40.239
5 4P6X HCY 40.239
6 4P6X HCY 40.239
7 4P6X HCY 40.239
8 4P6X HCY 40.239
9 4P6X HCY 40.239
10 3RY9 1CA 41.2
11 3RY9 1CA 41.2
12 1M2Z DEX 41.4343
13 1M2Z DEX 41.4343
14 5G5W R8C 41.4343
15 4LSJ LSJ 41.8327
16 4LSJ LSJ 41.8327
17 6NWK DEX 42.9719
18 2Q1H AS4 43.2
19 4E2J MOF 43.2
20 4E2J MOF 43.2
21 3GN8 DEX 43.3735
22 6W9K TUA 43.3735
23 3GN8 DEX 43.3735
24 5UFS 1TA 43.5484
25 5UFS 1TA 43.5484
26 1SR7 MOF 44.2231
27 1SR7 MOF 44.2231
Pocket No.: 2; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 3uu7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5L7G 6QE 33.0677
2 6GGG EYN 33.0677
3 4P6X HCY 40.239
4 4P6X HCY 40.239
5 4P6X HCY 40.239
6 4P6X HCY 40.239
7 3RY9 1CA 41.2
8 3RY9 1CA 41.2
9 1M2Z DEX 41.4343
10 5G5W R8C 41.4343
11 6VIF QY4 41.6327
12 4LSJ LSJ 41.8327
13 4LSJ LSJ 41.8327
14 6NWK DEX 42.9719
15 2Q1H AS4 43.2
16 4E2J MOF 43.2
17 4E2J MOF 43.2
18 3GN8 DEX 43.3735
19 6W9K TUA 43.3735
20 3GN8 DEX 43.3735
21 5UFS 1TA 43.5484
22 5UFS 1TA 43.5484
23 1SR7 MOF 44.2231
24 1SR7 MOF 44.2231
Pocket No.: 3; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 3uu7.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5L7G 6QE 33.0677
2 4P6X HCY 40.239
3 4P6X HCY 40.239
4 4P6X HCY 40.239
5 4P6X HCY 40.239
6 3RY9 1CA 41.2
7 1M2Z DEX 41.4343
8 5G5W R8C 41.4343
9 6VIF QY4 41.6327
10 4LSJ LSJ 41.8327
11 4LSJ LSJ 41.8327
12 6NWK DEX 42.9719
13 4E2J MOF 43.2
14 4E2J MOF 43.2
15 6W9K TUA 43.3735
16 1SR7 MOF 44.2231
17 1SR7 MOF 44.2231
Pocket No.: 4; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 3uu7.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2AX9 BHM 31.0757
2 1SR7 MOF 44.2231
3 1SR7 MOF 44.2231
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