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Receptor
PDB id Resolution Class Description Source Keywords
3UP3 1.25 Å NON-ENZYME: BINDING NUCLEAR RECEPTOR DAF-12 FROM HOOKWORM ANCYLOSTOMA CEYLANICUM COMPLEX WITH (25S)-CHOLESTENOIC ACID ANCYLOSTOMA CEYLANICUM LIGAND BINDING DOMAIN NEMATODE STEROID BINDING PROTEIN- TRANSCRIPTION COMPLEX
Ref.: STRUCTURAL CONSERVATION OF LIGAND BINDING REVEALS A ACID-LIKE SIGNALING PATHWAY IN NEMATODES. J.BIOL.CHEM. V. 287 4894 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:200;
A:300;
A:400;
A:686;
A:687;
A:700;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
XCA A:100;
Valid;
none;
submit data
414.621 C27 H42 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UP3 1.25 Å NON-ENZYME: BINDING NUCLEAR RECEPTOR DAF-12 FROM HOOKWORM ANCYLOSTOMA CEYLANICUM COMPLEX WITH (25S)-CHOLESTENOIC ACID ANCYLOSTOMA CEYLANICUM LIGAND BINDING DOMAIN NEMATODE STEROID BINDING PROTEIN- TRANSCRIPTION COMPLEX
Ref.: STRUCTURAL CONSERVATION OF LIGAND BINDING REVEALS A ACID-LIKE SIGNALING PATHWAY IN NEMATODES. J.BIOL.CHEM. V. 287 4894 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3UP0 - D7S C27 H42 O3 C[C@H](CCC....
2 3UP3 - XCA C27 H42 O3 C[C@H](CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3UP0 - D7S C27 H42 O3 C[C@H](CCC....
2 3UP3 - XCA C27 H42 O3 C[C@H](CCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3UP0 - D7S C27 H42 O3 C[C@H](CCC....
2 3UP3 - XCA C27 H42 O3 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XCA; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 XCA 1 1
2 DL4 0.556701 0.926829
3 CLR 0.46 0.829268
4 Y01 0.454545 0.883721
5 HC3 0.427184 0.902439
6 K2B 0.421569 0.756098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UP3; Ligand: XCA; Similar sites found with APoc: 134
This union binding pocket(no: 1) in the query (biounit: 3up3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1L0I PSR None
3 3KPE TM3 None
4 5UC9 MYR 1.32743
5 5X3R 7Y3 1.46341
6 3KP6 SAL 1.98676
7 3VPD CIT 2.46914
8 3LXI CAM 2.46914
9 3X01 AMP 2.46914
10 4URN NOV 2.66667
11 3B99 U51 2.88066
12 4RW3 TDA 2.88066
13 5DT6 GLU 2.88066
14 1TV5 N8E 2.88066
15 1OLT SAM 2.88066
16 3CBC DBS 3.0303
17 5A89 FMN 3.20513
18 5A89 ADP 3.20513
19 3UYW TAU 3.27103
20 4G86 BNT 3.29218
21 6BR8 PGV 3.29218
22 4DE3 DN8 3.29218
23 5EY0 ILE 3.29218
24 2A19 ANP 3.42857
25 5DCH 1YO 3.64583
26 4QO5 NAG 3.7037
27 5H9O GLC 3.7037
28 5E70 RCD 3.7037
29 5UGW GSH 4
30 3WXL ADP 4.11523
31 6A56 LAT 4.26829
32 5OF1 SAL 4.28571
33 1BWO LPC 4.44444
34 6BR9 PGV 4.52675
35 4JGP PYR 4.60829
36 4XWM CBI 4.93827
37 3IX1 NFM 4.96689
38 2F7A BEZ 5.17241
39 4O4Z N2O 5.19481
40 1RL4 BL5 5.31915
41 1U6R ADP 5.34979
42 5UNJ RJW 5.34979
43 1ZDQ MSM 5.34979
44 5L7G 6QE 5.34979
45 3NFZ 3NF 5.34979
46 5E13 5J9 5.59006
47 1ZEI CRS 5.66038
48 1YKD CMP 5.76132
49 2QUN FUD 5.76132
50 3KO0 TFP 5.94059
51 2JHP GUN 6.17284
52 1TO9 HMH 6.17284
53 3RUG DB6 6.17284
54 2QZT PLM 6.30631
55 1MAI I3P 6.87023
56 1T0S BML 6.97674
57 5LX9 OLB 7.40741
58 2FDW D3G 7.81893
59 1YC4 43P 7.81893
60 3NB0 G6P 8.23045
61 1FX8 BOG 8.23045
62 4QJR PIZ 8.23045
63 2P4Y C03 8.23045
64 3T03 3T0 8.23045
65 5LWY OLB 8.41121
66 5UC4 83S 8.63636
67 1UMI NDG NAG 8.69565
68 4YSX E23 9.0535
69 1YYE 196 9.0535
70 6CB2 OLC 9.87654
71 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 10.2041
72 3KMR EQN 10.2881
73 3KMZ EQO 10.2881
74 4DM8 REA 10.2881
75 2LBD REA 10.2881
76 6FX0 E9T 10.2881
77 1XAP TTB 10.2881
78 4JWK CTN 10.3627
79 1FCZ 156 10.6383
80 5NTW 98N 10.6996
81 5NI5 8YB 10.6996
82 6ESN BWE 10.6996
83 5NTP 98E 10.9244
84 5IXK 6EW 11.4035
85 3KFC 61X 12.3457
86 5X80 SAL 12.5
87 2R40 20E 12.7572
88 1DKF OLA 12.8755
89 3VRV YSD 13.1687
90 1DB1 VDX 13.1687
91 2O4J VD4 13.1687
92 4Q0A 4OA 13.9918
93 5LGA 6VH 13.9918
94 5E7V M7E 13.9918
95 4S00 AKR 14.4033
96 1U3R 338 14.5228
97 4J26 EST 14.5833
98 4J24 EST 14.5833
99 3OLL EST 14.5833
100 4S15 4D8 14.8148
101 1NQ7 ARL 15.2263
102 2BJ4 OHT 15.2263
103 4MG9 27K 15.6379
104 5DX3 EST 15.6379
105 4TV1 36M 15.6379
106 4MG8 27J 15.6379
107 4TUZ 36J 15.6379
108 3UUD EST 15.6379
109 5DXG EST 15.6379
110 4MG7 27H 15.6379
111 5WGD EST 15.6379
112 5WGQ EST 15.6379
113 5DXE EST 15.6379
114 4MGD 27N 15.6379
115 5HYR EST 15.6379
116 4MGA 27L 15.6379
117 2QZO KN1 15.6379
118 4MGB XDH 15.6379
119 3UUA 0CZ 15.6379
120 2QA8 GEN 15.6379
121 5AAV GW5 16.0494
122 1PZL MYR 16.8776
123 3FS1 MYR 17.3913
124 4OGQ 7PH 17.6471
125 3BEJ MUF 20.1681
126 2ALG DAO 21.7391
127 3BQD DAY 25.9259
128 1DZK PRZ 26.7516
129 3FAL LO2 28.8066
130 3FAL REA 28.8066
131 3IPQ 965 29.6296
132 4OIV XX9 32.3009
133 6A5Y 9R0 32.4561
134 3H4V DVP 42.8571
135 2HHP FLC 50
136 5OSW DIU 50
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