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Receptor
PDB id Resolution Class Description Source Keywords
1G2N 1.65 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE LIGAND BINDING DOMAIN OF THE ULTRASPIRACLE PROTEIN USP, THE ORTHOLOG OF RXRS IN INSECTS HELIOTHIS VIRESCENS ANTIPARALLEL ALPHA-HELICAL SANDWICH STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURE OF THE LIGAND-BINDING DOMAIN OF THE ULTRASPIRACLE PROTEIN USP, THE ORTHOLOG OF RETINOID X RECEPTORS IN INSECTS. J.BIOL.CHEM. V. 276 7465 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPH A:4000;
Valid;
none;
submit data
709.933 C39 H68 N O8 P CCCC=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G2N 1.65 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE LIGAND BINDING DOMAIN OF THE ULTRASPIRACLE PROTEIN USP, THE ORTHOLOG OF RXRS IN INSECTS HELIOTHIS VIRESCENS ANTIPARALLEL ALPHA-HELICAL SANDWICH STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURE OF THE LIGAND-BINDING DOMAIN OF THE ULTRASPIRACLE PROTEIN USP, THE ORTHOLOG OF RETINOID X RECEPTORS IN INSECTS. J.BIOL.CHEM. V. 276 7465 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
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 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
50% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
3 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
4 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
5 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
6 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
7 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
8 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
9 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
10 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
11 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
12 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
13 5U2B - 6WV C24 H29 N O C[C@]12CC[....
14 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
15 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
16 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
17 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
18 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
19 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
20 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
21 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
22 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
23 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
24 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
25 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
26 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
27 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
28 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
29 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
30 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
31 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
32 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
33 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
34 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
35 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
36 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
37 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
38 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
39 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
40 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
41 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
42 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
43 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
44 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
45 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
46 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
47 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
48 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
49 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
50 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
51 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
52 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
53 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
54 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
55 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
56 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
57 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
58 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
59 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
60 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
61 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
62 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
63 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
64 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
65 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
66 5TOA - EST C18 H24 O2 C[C@]12CC[....
67 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
68 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
69 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
70 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
71 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
72 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
73 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
74 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
75 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
76 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
77 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
78 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
79 1S9P - DES C18 H20 O2 CC/C(=C(/C....
80 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
81 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
82 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
83 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
84 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
85 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EPH; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 EPH 1 1
2 GP7 0.847059 1
3 L9Q 0.752941 1
4 LOP 0.752941 1
5 6OU 0.752941 1
6 PEK 0.741573 1
7 ZPE 0.715909 1
8 PSC 0.673684 0.79661
9 8PE 0.647059 0.980769
10 PEV 0.647059 0.980769
11 PTY 0.647059 0.980769
12 PEH 0.647059 0.980769
13 PEF 0.647059 0.980769
14 9PE 0.639535 0.980769
15 PCW 0.634409 0.79661
16 P50 0.610526 0.924528
17 D3D 0.595745 0.830189
18 PGW 0.595745 0.830189
19 PGV 0.589474 0.830189
20 DR9 0.589474 0.830189
21 P6L 0.583333 0.830189
22 DLP 0.58 0.728814
23 OZ2 0.57732 0.830189
24 D21 0.566667 0.792453
25 T7X 0.563107 0.711864
26 B7N 0.555556 0.711864
27 PLD 0.537634 0.779661
28 HGX 0.537634 0.779661
29 PC7 0.537634 0.779661
30 HGP 0.537634 0.779661
31 6PL 0.537634 0.779661
32 LIO 0.537634 0.779661
33 PEE 0.532609 0.962264
34 POV 0.53 0.728814
35 L9R 0.53 0.728814
36 PIE 0.519608 0.666667
37 XP5 0.516129 0.779661
38 CD4 0.51087 0.807692
39 P5S 0.505263 0.888889
40 P3A 0.504854 0.796296
41 LHG 0.5 0.811321
42 PGT 0.5 0.811321
43 PCK 0.480769 0.741935
44 CN3 0.47 0.807692
45 6PH 0.466667 0.773585
46 LPP 0.466667 0.773585
47 3PH 0.466667 0.773585
48 F57 0.466667 0.773585
49 7PH 0.466667 0.773585
50 PII 0.464646 0.694915
51 3PE 0.463918 0.867925
52 PSF 0.463158 0.888889
53 PX8 0.461538 0.754717
54 7P9 0.461538 0.773585
55 PX2 0.461538 0.754717
56 44G 0.457447 0.811321
57 PIZ 0.451923 0.694915
58 42H 0.45098 0.830508
59 CN6 0.45 0.807692
60 PGK 0.447619 0.767857
61 PD7 0.444444 0.773585
62 CDL 0.443299 0.735849
63 IP9 0.442308 0.694915
64 MC3 0.44 0.711864
65 PC1 0.44 0.711864
66 PCF 0.44 0.711864
67 DGG 0.435185 0.767857
68 PIF 0.427184 0.683333
69 S12 0.427184 0.888889
70 M7U 0.424242 0.773585
71 44E 0.422222 0.773585
72 8ND 0.419355 0.716981
73 PDK 0.418803 0.819672
74 NKP 0.416667 0.792453
75 52N 0.415094 0.683333
76 PIO 0.415094 0.683333
77 AGA 0.401961 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G2N; Ligand: EPH; Similar sites found with APoc: 178
This union binding pocket(no: 1) in the query (biounit: 1g2n.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4QB6 GCU XYP None
2 1TUV VK3 None
3 4BG4 ARG None
4 5HZ9 5M8 None
5 1TW4 CHD None
6 5KK4 44E None
7 5IM3 DTP 1.14226
8 3WBG 2AN 1.30719
9 5XNA SHV 1.44928
10 2ET1 GLV 1.49254
11 1A05 IPM 1.51515
12 3SQP 3J8 1.89394
13 5XQL C2E 1.89394
14 3LGG CFE 1.89394
15 5E70 RCD 1.89394
16 4M51 BEZ 1.89394
17 4QGE 35O 1.89394
18 4F06 PHB 1.89394
19 4O4Z N2O 1.94805
20 5XJ7 87O 1.99005
21 6C1R EFD 2.27273
22 5AZC PGT 2.27273
23 1OW4 2AN 2.32558
24 3R7F CP 2.65152
25 2NW9 FT6 2.65152
26 4LAX FK5 2.65152
27 2J5S KTA 2.6616
28 2D5X L35 2.73973
29 3G4Q MCH 2.73973
30 5HX1 UMP 2.89855
31 2OZ5 7XY 3.0303
32 3TDC 0EU 3.0303
33 3W54 RNB 3.0303
34 4DE3 DN8 3.04183
35 5HCN DAO 3.06513
36 3OID TCL 3.10078
37 4V3I ASP LEU THR ARG PRO 3.11284
38 3RV5 DXC 3.37079
39 1BRW URA 3.40909
40 3LXI CAM 3.40909
41 1F6D UDP 3.40909
42 1Q6I FK5 3.57143
43 2BP1 FLC 3.78788
44 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.78788
45 5IHE D5M 3.78788
46 1GJW GLC 3.78788
47 3GXO MQA 3.78788
48 2UW1 GVM 3.78788
49 3G5N PB2 3.78788
50 3ANY 2A3 3.80228
51 3LE7 ADE 3.83142
52 4WGF HX2 3.90244
53 3NJQ NJQ 4.14508
54 3NW7 LGV 4.16667
55 6CB2 OLC 4.54545
56 3W5N RAM 4.54545
57 3O01 DXC 4.54545
58 5EO8 TFU 4.54545
59 3X01 AMP 4.54545
60 2HZL PYR 4.54545
61 2VPY PCI 4.61538
62 5Y02 HBX 4.6729
63 5Y02 MXN 4.6729
64 5C1M 4VO 4.8
65 4XCZ T3Q 4.92424
66 4UMJ BFQ 4.92424
67 5B25 4QJ 4.92424
68 5N26 CPT 4.94506
69 5W7B MYR 4.96454
70 5A4W QCT 5.18868
71 5KOD IAC 5.30303
72 2XK9 XK9 5.30303
73 5LX9 OLB 5.30303
74 2YFB SIN 5.42636
75 5B09 4MX 5.76923
76 3WW2 LPK 5.85938
77 3WW2 SF6 5.85938
78 3PMD 11A 5.88235
79 5J32 IPM 6.06061
80 1VAY AZA 6.06061
81 1T0S BML 6.06061
82 4WQ2 3SU 6.35838
83 3CHT 4NB 6.43939
84 3X27 TRP 6.43939
85 5NM7 GLY 6.81818
86 4GN8 ASO 6.81818
87 5UGW GSH 7.19697
88 5UC9 MYR 7.57576
89 6GMN F4E 7.69231
90 5DZ2 212 8.33333
91 5UIJ TYD 8.71212
92 3KYQ DPV 9.04523
93 5CQG 55C 9.09091
94 5OSW DIU 9.4697
95 5MWE TCE 9.87654
96 5U97 PIT 10.2273
97 3BJC WAN 10.6061
98 5LWY OLB 11.215
99 1ZEI CRS 11.3208
100 4D4U FUC NDG GAL FUC 11.3636
101 3KB9 BTM 11.7424
102 4RJD TFP 12.1212
103 1MT1 AG2 12.3894
104 1L0I PSR 12.8205
105 1N13 AG2 13.2743
106 5I8F ML1 13.3333
107 2QQC AG2 13.3929
108 1DTL BEP 14.2857
109 5Z84 CHD 15.2542
110 5ZCO CHD 15.2542
111 4RYV ZEA 16.129
112 2HFK E4H 18.5606
113 5NTP 98E 27.6515
114 5NTW 98N 27.6515
115 5APK 76E 28.0303
116 5IXK 6EW 28.0303
117 3ET1 ET1 28.7879
118 3KDU NKS 28.7879
119 3SP6 IL2 28.7879
120 4DK7 0KS 29.9242
121 3IPQ 965 30.6818
122 5A86 D7E 30.6818
123 1M13 HYF 30.6818
124 5E7V M7E 31.8182
125 4Q0A 4OA 31.8182
126 5LGA 6VH 31.8182
127 5MWY YNU 32.197
128 5ICK FEZ 32.3144
129 4LSJ LSJ 32.5581
130 5L7G 6QE 32.5758
131 4UDB CV7 32.5758
132 3VRV YSD 32.5758
133 5TWO 7MV 32.5758
134 5XPL 8C9 32.5758
135 2PRG BRL 32.5758
136 2Q1H AS4 32.8
137 3KFC 61X 32.8063
138 4P6X HCY 32.9412
139 5G5W R8C 32.9545
140 1NHZ 486 32.9545
141 5HCV 60R 33.0739
142 1SR7 MOF 33.2046
143 4OAR 2S0 33.3333
144 2A3I C0R 33.5968
145 4P6W MOF 33.7302
146 1M2Z DEX 33.8521
147 3RY9 1CA 34
148 4E2J MOF 35.2
149 3GN8 DEX 35.3414
150 5UFS 1TA 35.4839
151 1YYE 196 35.6061
152 3OLL EST 35.9848
153 4J24 EST 35.9848
154 1U3R 338 35.9848
155 4J26 EST 35.9848
156 2YJD YJD 35.9848
157 2Y69 CHD 36.25
158 3KMR EQN 36.7424
159 4DM8 REA 37.1212
160 2AX9 BHM 39.3939
161 5K13 6Q7 39.4309
162 5DXG EST 40.9962
163 5DXE EST 40.9962
164 5WGD EST 40.9962
165 5WGQ EST 40.9962
166 5DX3 EST 41.3793
167 5HYR EST 41.4729
168 4MG9 27K 41.9608
169 4MG7 27H 41.9608
170 4MGA 27L 41.9608
171 4MGB XDH 41.9608
172 4TUZ 36J 41.9608
173 4MG8 27J 41.9608
174 4MGD 27N 41.9608
175 3UU7 2OH 42.6295
176 4TV1 36M 42.6295
177 3UUD EST 42.6295
178 3UUA 0CZ 42.6295
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