Receptor
PDB id Resolution Class Description Source Keywords
4TUZ 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH ALPHA- HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND BINDING DOMAIN ENDOCRINE DISENVIRONMENTAL COMPOUND NUCLEAR PROTEIN
Ref.: A STRUCTURAL PERSPECTIVE ON NUCLEAR RECEPTORS AS TA ENVIRONMENTAL COMPOUNDS. ACTA PHARMACOL.SIN. V. 36 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
36J A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
320.38 C18 H24 O5 C[C@H...
GOL A:602;
A:604;
B:604;
B:603;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EDO B:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TUZ 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH ALPHA- HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND BINDING DOMAIN ENDOCRINE DISENVIRONMENTAL COMPOUND NUCLEAR PROTEIN
Ref.: A STRUCTURAL PERSPECTIVE ON NUCLEAR RECEPTORS AS TA ENVIRONMENTAL COMPOUNDS. ACTA PHARMACOL.SIN. V. 36 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 36J; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 36J 1 1
2 ZER 0.671429 0.891892
3 27J 0.5 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TUZ; Ligand: 36J; Similar sites found: 140
This union binding pocket(no: 1) in the query (biounit: 4tuz.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.001317 0.46353 None
2 2ZFZ ARG 0.03904 0.43287 None
3 4URN NOV 0.0129 0.4071 None
4 1L6O SER LEU LYS LEU MET THR THR VAL 0.008591 0.40692 None
5 3WHB DCC 0.02825 0.40507 None
6 4RJD TFP 0.01083 0.40419 None
7 2VZZ SCA 0.02346 0.40344 0.917431
8 3FRQ ERY 0.01589 0.40172 1.02564
9 1QY8 RDI 0.003248 0.40497 1.48699
10 3QCP FAD 0.01953 0.40344 1.56863
11 5CSD ACD 0.01438 0.42095 1.88679
12 1RQJ RIS 0.01778 0.40098 1.96078
13 4HIA FMN 0.02254 0.41003 2.27273
14 2Z6D FMN 0.01051 0.40675 2.30769
15 4V3I ASP LEU THR ARG PRO 0.008682 0.42329 2.35294
16 1J78 OLA 0.005217 0.41628 2.35294
17 5JP0 BGC 0.01532 0.40521 2.35294
18 3T58 FAD 0.02223 0.4046 2.35294
19 1IYK MYA 0.02995 0.40051 2.35294
20 2GBB CIT 0.01567 0.40289 2.5641
21 1GNI OLA 0.03811 0.45177 2.7451
22 5AZC PGT 0.04963 0.41892 2.7451
23 3Q8G PEE 0.03882 0.41222 2.7451
24 4DXJ 0M9 0.007958 0.42664 3.13725
25 2Z7I 742 0.04292 0.41727 3.13725
26 3G5D 1N1 0.04596 0.40831 3.13725
27 5JWC 4W0 0.01043 0.40273 3.13725
28 3WYJ H78 0.01431 0.44125 3.16206
29 4FHT DHB 0.01082 0.4146 3.18471
30 4WQ2 3SU 0.005875 0.41669 3.46821
31 4MRP GSH 0.002582 0.44631 3.52941
32 3TGE TGE 0.03491 0.41467 3.52941
33 2C78 PUL 0.04004 0.41285 3.52941
34 5XDT ZI7 0.01311 0.41328 3.92157
35 5XDT MB3 0.02773 0.40442 3.92157
36 3LLI FAD 0.02174 0.40251 3.92157
37 5KOD IAC 0.003137 0.43361 4.31373
38 2Q2Y ADP 0.01181 0.42837 4.31373
39 2Q2Y MKR 0.01128 0.42837 4.31373
40 3NV6 CAM 0.005423 0.42074 4.31373
41 5UR1 YY9 0.02731 0.41161 4.31373
42 4JJF FE9 0.0173 0.40872 4.31373
43 4KWD JF2 0.01524 0.40726 4.31373
44 3KRO IPE 0.01706 0.40631 4.31373
45 3KRO DST 0.01706 0.40631 4.31373
46 4F4P 0SB 0.0174 0.43279 4.70588
47 1NP7 FAD 0.01662 0.40957 4.70588
48 1ZOA 140 0.0265 0.40852 4.70588
49 1OQC FAD 0.01228 0.41031 4.8
50 3MBG FAD 0.01679 0.40665 5.03597
51 4OMJ 2TX 0.007425 0.43193 5.09804
52 3GWT 066 0.007326 0.43099 5.09804
53 5UI2 EQ3 0.03222 0.40112 5.09804
54 4PSB GA3 0.02365 0.4079 5.16129
55 2WTN FER 0.01045 0.40702 5.17928
56 4B7P 9UN 0.00558 0.45072 5.21739
57 1HN4 MJI 0.006103 0.46167 5.34351
58 5G41 AP5 0.03138 0.41106 5.38117
59 3RYC GTP 0.01916 0.41022 5.39326
60 4ZBR DIF 0.009232 0.42722 5.4902
61 4ZBR NPS 0.01157 0.42114 5.4902
62 2UUU PL3 0.04933 0.40927 5.4902
63 2UUU FAD 0.04165 0.40919 5.4902
64 3RV5 DXC 0.00003002 0.46771 5.61798
65 2CB8 MYA 0.01101 0.41512 5.74713
66 4WGF HX2 0.003344 0.43629 5.85366
67 3KP6 SAL 0.01215 0.4249 5.96026
68 5B4B LP5 0.01501 0.41305 6.04839
69 3GWN FAD 0.01167 0.40641 6.14035
70 4NMC FAD 0.03943 0.40065 6.27451
71 1IID NHM 0.04339 0.40033 6.27451
72 1YC4 43P 0.0007866 0.45014 6.43939
73 3F3E LEU 0.003497 0.4541 6.66667
74 3A7R LAQ 0.02149 0.41212 6.66667
75 2JHP GUN 0.01313 0.40073 6.66667
76 4ZWP M44 0.01779 0.40015 6.66667
77 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.01653 0.42189 7.07071
78 1TV5 N8E 0.0008368 0.48042 7.45098
79 2GJ3 FAD 0.01098 0.40586 7.5
80 3E85 BSU 0.01499 0.42309 7.59494
81 2EV1 OLA 0.01447 0.40528 7.65766
82 2RKV ZBA 0.0305 0.4054 7.84314
83 2RKV COA 0.02806 0.40415 7.84314
84 4R38 RBF 0.01564 0.40035 7.85714
85 4XB4 45D 0.006029 0.42354 7.89474
86 5OCA 9QZ 0.003431 0.45942 7.93651
87 3G08 FEE 0.01783 0.43011 8.08081
88 4IGH ORO 0.02065 0.43332 8.23529
89 4IGH 1EA 0.02065 0.43332 8.23529
90 4IGH FMN 0.02065 0.43332 8.23529
91 5IR4 ZPE 0.0116 0.43164 8.23529
92 4PFC 2QX 0.00743 0.4239 8.23529
93 4GFD 0YB 0.01557 0.40531 8.29268
94 3G9E RO7 0.0001209 0.52221 8.62745
95 2P1C GG3 0.01809 0.40903 8.62745
96 1XVB 3BR 0.003884 0.41138 9.41177
97 2WCJ M21 0.01235 0.4086 9.92908
98 4XIZ LPP 0.006072 0.43628 10
99 4V24 GYR 0.0147 0.40803 10.9804
100 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 0.04598 0.40396 11
101 5U98 1KX 0.02513 0.42498 11.1111
102 5L2J 70E 0.01413 0.44278 11.2245
103 5L2J 6UL 0.0134 0.44278 11.2245
104 4M73 M72 0.006051 0.44206 11.3725
105 4M73 SAH 0.005842 0.44175 11.3725
106 4JX1 CAH 0.005563 0.41017 11.5044
107 4JX1 CAM 0.00622 0.40721 11.5044
108 1M13 HYF 0.0005465 0.48678 11.7647
109 3TDC 0EU 0.04183 0.41118 13.7255
110 3GYT DL4 0.0003636 0.40639 15.1639
111 3B99 U51 0.008286 0.40324 15.2941
112 3UP3 XCA 0.001264 0.45781 15.6379
113 5X8Q 82R 0.01175 0.40964 21.1765
114 2A3I C0R 0.0000000005588 0.61928 32.4111
115 1N83 CLR 0.0004319 0.48206 33.7255
116 5HCV 60R 0.0000000001617 0.6522 35.6863
117 4DK7 0KS 0.00003911 0.47418 36.0324
118 1HG4 LPP 0.000003391 0.4477 37.2549
119 2LBD REA 0.0001709 0.50148 38.0392
120 1XAP TTB 0.00007631 0.50978 39.2157
121 1YOK P6L 0.0000003967 0.64954 40
122 1YUC EPH 0.0000002685 0.63671 40
123 3BQD DAY 0.0000005365 0.61439 40.7843
124 3DCT 064 0.0000359 0.42621 40.8511
125 5UNJ RJW 0.00000007887 0.60058 41.6327
126 1ZDU P3A 0.0000004429 0.4854 41.6327
127 3FS1 MYR 0.00000004217 0.65348 41.7391
128 1FBY REA 0.000001313 0.60106 41.841
129 3RUU 37G 0.00001488 0.55868 41.9214
130 5ICK FEZ 0.000199 0.44739 41.9214
131 1G2N EPH 0.00001195 0.45105 41.9608
132 1FCZ 156 0.00007221 0.42728 42.5532
133 3H0A 9RA 0.0000003711 0.61611 42.9825
134 3H0A D30 0.002158 0.45153 42.9825
135 3KDU NKS 0.00004262 0.56187 46.1538
136 3FEI CTM 0.0004814 0.40226 46.1538
137 1YMT DR9 0.000007212 0.57404 47.561
138 4QJR PIZ 0.000005795 0.57455 47.7551
139 1ZDT PEF 0.0000007568 0.61967 48.5477
140 1YP0 PEF 0.000002597 0.48794 48.954
Pocket No.: 2; Query (leader) PDB : 4TUZ; Ligand: 36J; Similar sites found: 29
This union binding pocket(no: 2) in the query (biounit: 4tuz.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BVM VCA 0.004412 0.42175 None
2 4XBT FLC 0.003916 0.40727 None
3 4XBT 3ZQ 0.009914 0.40402 None
4 2DM6 IMN 0.01224 0.42123 1.96078
5 2DM6 NAP 0.01415 0.41717 1.96078
6 3WBG 2AN 0.002815 0.42076 2.61438
7 5HZ9 5M8 0.002269 0.41196 2.96296
8 4DXJ IPE 0.02053 0.40188 3.13725
9 1JR8 FAD 0.009155 0.40724 3.4188
10 3HP9 CF1 0.03294 0.4011 3.52941
11 5BVT PAM 0.001501 0.41321 3.73134
12 3LE7 ADE 0.01109 0.41807 3.92157
13 4WZ8 3W7 0.02426 0.40847 3.92157
14 4OB1 BUB 0.01715 0.40783 3.92157
15 3P2H MTA 0.01419 0.4076 3.9801
16 3L9R L9R 0.02158 0.4031 4.08163
17 3B6C SDN 0.01876 0.40317 4.2735
18 3CHT 4NB 0.02046 0.40018 4.31373
19 3OND ADN 0.03313 0.40659 4.70588
20 3OND NAD 0.03313 0.40659 4.70588
21 3LXI CAM 0.002933 0.44573 5.09804
22 4BNU 9KQ 0.01137 0.40293 5.09804
23 1O6U PLM 0.008008 0.40061 5.09804
24 2W9S TOP 0.0208 0.40232 5.59006
25 3PB9 1BN 0.004945 0.42256 5.88235
26 3KRR DQX 0.03765 0.41118 5.88235
27 3BPX SAL 0.02499 0.4005 7.43243
28 5UC9 MYR 0.01683 0.4012 8.84956
29 4DOO DAO 0.005228 0.41279 9.7561
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